npm - nmr-processing - Versions diffs - 12.12.2 → 12.12.3 - Mend

nmr-processing 12.12.2 → 12.12.3

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Files changed (3) hide show

package/nmr-processing.mjs CHANGED Viewed

@@ -1,3 +1,3 @@
-var ja=Object.defineProperty;var A=(e,n)=>{for(var t in n)ja(e,t,{get:n[t],enumerable:!0})};var Ls={};A(Ls,{addFilter:()=>Gt,applyFilter:()=>pc,deleteFilter:()=>yc,enableFilter:()=>Xs,lookupForFilter:()=>Bs,reapplyFilters:()=>$t});import{v4 as Cc}from"@lukeed/uuid";function hn(e){let{x:n,re:t,im:i}=e||{x:[],re:[],im:[]};return{x:n.slice(),re:t.slice(),im:i?.slice()||null}}function Dn(e){let n={};if(Ra(e))for(let t in e)Hn(n,t,e[t]);else for(let t in e)Hn(n,t,e[t]);return n}function Ra(e){return"re"in e}function Hn(e,n,t){if(t){let{z:i,...s}=t;e[n]={z:i.slice(),...s}}}var ft={};A(ft,{DOMAIN_UPDATE_RULES:()=>Aa,apply:()=>wa,id:()=>kn,isApplicable:()=>En,name:()=>Fa,reduce:()=>Ia});function Ce(e,n){let t=e.length,{windowData:i,start:s=0,length:o=t,pointsToShift:a=0,output:r=new Float64Array(e)}=n,l=Math.min(s+o,t-a);for(let m=s,c=0;m<l;m++)r[m]*=i[c++];for(let m=t-1,c=0;m>t-a-1;m--)r[m]*=i[c++];return r}function On(e,n){let t=new Float64Array(n),i=Number.MIN_SAFE_INTEGER;for(let s=0;s<n;s++){let o=e(s);t[s]=o,o>i&&(i=o)}for(let s=0;s<n;s++)t[s]/=i;return t}function xn(e){let{lb:n=.3,dw:t}=e,i=-n*Math.PI*t;return s=>Math.exp(i*s)}function Sn(e,n){let{dw:t}=n;if(t===void 0){if(!("x"in e))throw new Error("dw should be defined");let{x:i}=e;t=i[1]-i[0]}return{kind:"exponential",options:{dw:t,...n}}}function vn(e){let{dw:n,length:t,gaussianHz:i=0,exponentialHz:s=0,center:o=0}=e;if(o>1||o<0)throw new Error("The center of gaussian shape should be inside of the window function: 0 - 1");let a=.6*Math.PI*i*n,r=o*(t-1),l=Math.PI*n*s;return m=>Math.exp(m*l-((r-m)*a)**2)}function Pn(e,n){let{length:t=e.re.length}=n,{dw:i}=n;if(i===void 0)if("x"in e){let{x:s}=e;i=s[1]-s[0]}else throw new Error("dw should be defined");return{kind:"lorentzToGauss",options:{dw:i,length:t,...n}}}function Nn(e){let{dwellTime:n,length:t,gaussianBroadening:i=.01,lineBroadening:s=-.01}=e,o=Math.PI*s,a=o*n/(2*i*t);return r=>Math.exp(-(o*r*n)+a*r**2)}function Mn(e,n){let{length:t=e.re.length}=n,{dwellTime:i}=n;if(i===void 0)if("x"in e){let{x:s}=e;i=s[1]-s[0]}else throw new Error("dwellTime should be defined");return{kind:"modifiedGaussian",options:{dwellTime:i,length:t,...n}}}function jn(e){let{exponent:n=1,offset:t=0,end:i=1,length:s}=e;if(s===void 0)throw new Error("length options should exists for sineBell shape");if(i<0||i>1)throw new Error("the end parameter should be [0-1]");let o=Math.PI*t,a=Math.PI*(i-t)/(s-1);return r=>Math.sin(o+a*r)**n}function Rn(e,n){let{length:t=e.re.length}=n;return{kind:"sineBell",options:{length:t,...n}}}function Fn(e){let{length:n,lb:t=1,dw:i}=e,s=-i/t;return o=>{let a=Math.exp(s*o);return a/(a**2+Math.exp(-s*(o-n))**2)}}function An(e,n){let{dw:t}=n,{length:i=e.re.length}=n;if(t===void 0)if("x"in e){let{x:s}=e;t=s[1]-s[0]}else throw new Error("dw should be defined");return{kind:"traf",options:{dw:t,length:i,...n}}}function wn(e){let{kind:n,options:t}=e;switch(n){case"exponential":return xn(t);case"modifiedGaussian":return Nn(t);case"lorentzToGauss":return vn(t);case"sineBell":return jn(t);case"traf":return Fn(t);default:throw Error(`Unknown distribution ${n}`)}}function K(e){let{length:n,shapes:t=[]}=e,i=new Float64Array(n).fill(1);return t.forEach(s=>{let{shape:o,start:a=0}=s,{options:r}=o,l="length"in r?r.length:n-a,m=On(wn(o),l);Ce(i,{windowData:m,length:l,start:a,output:i})}),i}var In={exponential:Sn,lorentzToGauss:Pn,sineBell:Rn,traf:An,modifiedGaussian:Mn};function Tn(e,n){let{kind:t,options:i}=n;if(!(t in In))throw new Error(`shape ${t} is not supported`);return In[t](e,i)}function Q(e,n){let{shapes:t=[],length:i=e.re.length,...s}=n,o=[];for(let a of t){let{shape:r,...l}=a;o.push({...l,shape:Tn(e,r)})}return{...s,shapes:o,length:i}}function Z(e,n={}){let{apply:t=!0,pointsToShift:i,compose:s,windowData:o=s&&K(Q(e,s))}=n;if(!o)return{...e,windowData:new Float64Array(e.re.length).fill(1)};let a={windowData:o,pointsToShift:i},r=t?Ce(e.re,a):e.re,l=t?Ce(e.im,a):e.im;return{...e,re:r,im:l,windowData:o}}function dt(e,n){let{lineBroadening:t,gaussBroadening:i,lineBroadeningCenter:s}=n,o=e.filters?.find(d=>d.name==="digitalFilter"&&d.flag),a=o?Math.floor(o.value.digitalFilterValue):0,r=e.data.re,l=e.data.im,m=e.data.x,c=r.length,g=(m[c-1]-m[0])/(c-1);return Z({re:r,im:l},{pointsToShift:a,compose:{length:c,shapes:[{start:0,shape:{kind:"lorentzToGauss",options:{length:c,dw:g,exponentialHz:i>0?t:-t,gaussianHz:i,center:s}}}]}})}var kn="apodization",Fa="Apodization",Aa={updateXDomain:!0,updateYDomain:!1};function wa(e,n){if(!En(e))throw new Error("apodization not applicable on this data");let{lineBroadening:t=1,gaussBroadening:i=0,lineBroadeningCenter:s=0}=n;if(Object.keys(n).length===0){let a=e.filters?.find(r=>r.name===kn);a&&(a.value={lineBroadening:t,gaussBroadening:i,lineBroadeningCenter:s})}let o=dt(e,{lineBroadening:t,gaussBroadening:i,lineBroadeningCenter:s});e.data={...e.data,re:o.re,im:o.im}}function En(e){return!!(e.info.isComplex&&e.info.isFid)}function Ia(e,n){return{once:!0,reduce:n}}var ut={};A(ut,{DOMAIN_UPDATE_RULES:()=>qa,apply:()=>Ba,id:()=>qn,isApplicable:()=>Bn,name:()=>za,reduce:()=>Xa});import{xSequentialFillFromStep as Ea}from"ml-spectra-processing";import{SVD as Ta,Matrix as ka}from"ml-matrix";function zn(e,n){let{nbCoefficients:t,nbInputs:i,nbPoints:s}=n;if(e.length<i+t+s)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=[];for(let c=0;c<i;c++){let g=new Float64Array(t);for(let d=0;d<t;d++)g[d]=e[c+d+s+1];o.push(g)}let a=new Ta(o),r=new Float64Array(i);for(let c=0;c<i;c++)r[c]=e[c+s];let l=a.solve(ka.from1DArray(r.length,1,r)).to1DArray(),{output:m=Float64Array.from(e)}=n;for(let c=0;c<s;c++){let g=0;for(let d=0;d<l.length;d++)g+=l[d]*m[d+s-c];m[s-c-1]=g}return{output:m,predicted:m.slice(0,s)}}function ee(e,n){let{re:t,im:i}=e,{nbCoefficients:s,nbPoints:o,nbInputs:a=t.length/2}=n,r=Math.abs(o),l=o<0?r:0,m=2*Math.ceil((a+r+s)/2);if(t.length<m-l)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${t.length})`);let c=new Float64Array(2*m);for(let f=0;f<m-l;f++)c.set([t[f],i[f]],(f+l)*2);zn(c,{nbInputs:a*2,nbCoefficients:s,nbPoints:r*2,output:c});let g=new Float64Array(t.length),d=new Float64Array(i.length);for(let f=0;f<2*r;f+=2)g[f>>1]=c[f],d[f>>1]=c[f+1];return o<0?(g.set(t.slice(0,t.length-r),r),d.set(i.slice(0,t.length-r),r)):(g.set(t.slice(o),r),d.set(i.slice(o),r)),{re:g,im:d}}var qn="backwardLinearPrediction",za="Backward Linear Prediction Filter",qa={updateXDomain:!0,updateYDomain:!0};function Ba(e,n={}){if(!Bn(e))throw new Error("Digital Filter is not applicable on this data");let{info:t,data:{re:i,im:s}}=e,{lpNumberOfCoefficients:o=0,tdOff:a=0}=t,{nbCoefficients:r=o,nbPoints:l=a/2,nbInputs:m=Math.floor(i.length/2-r-l)}=n,{re:c,im:g}=ee({re:i,im:s},{nbCoefficients:r,nbInputs:m,nbPoints:l}),d=e.filters.find(u=>u.name===qn);d&&(d.value={nbCoefficients:r,nbPoints:l,nbInputs:m});let f=e.data.x;Object.assign(e.data,{re:c,im:g,x:l<0?Ea({from:0,size:c.length,step:f[1]-f[0]}):f})}function Bn(e){return!!(e.info.isComplex&&e.info.isFid)}function Xa(){return{once:!0,reduce:void 0}}var Ct={};A(Ct,{DOMAIN_UPDATE_RULES:()=>Ua,apply:()=>Ja,id:()=>Za,isApplicable:()=>Xn,name:()=>_a,reduce:()=>Va});import La from"ml-airpls";import{PolynomialRegression as Wa}from"ml-regression-polynomial";import{xyEquallySpaced as Ya}from"ml-spectra-processing";var Za="baselineCorrection",_a="Baseline correction",Ua={updateXDomain:!1,updateYDomain:!1};function Ja(e,n){if(!Xn(e))throw new Error("baselineCorrection not applicable on this data");let{algorithm:t}=n,{x:i,re:s}=e.data,o;switch(t){case"airpls":o=La(i,s,n).corrected;break;case"polynomial":{let{degree:a,zones:r}=n,l=Ya({x:i,y:s},{numberOfPoints:4096,zones:r}),c=new Wa(l.x,l.y,a,{interceptAtZero:!1}).predict(i);o=new Float64Array(i.length);for(let g=0;g<s.length;g++)o[g]=s[g]-c[g]}break;default:throw new Error(`baselineCorrection: algorithm unknown: ${t}`)}Object.assign(e.data,{re:o})}function Xn(e){return!e.info.isFid}function Va(e,n){return{once:!0,reduce:n}}var pt={};A(pt,{DOMAIN_UPDATE_RULES:()=>Ga,apply:()=>Ka,id:()=>Ln,isApplicable:()=>Wn,name:()=>$a,reduce:()=>Qa});var Ln="digitalFilter",$a="Digital Filter",Ga={updateXDomain:!0,updateYDomain:!0};function Ka(e,n={}){if(!Wn(e))throw new Error("Digital Filter is not applicable on this data");let{digitalFilterValue:t}=n;if(!t){t=e.info.digitalFilter||0;let m=e.filters.find(c=>c.name===Ln);m&&(m.value={digitalFilterValue:t})}let i=new Float64Array(e.data.re),s=new Float64Array(e.data.im),o=Math.floor(t),a=0;o+=0;let r=new Float64Array(i.length),l=new Float64Array(s.length);r.set(i.slice(o)),r.set(i.slice(a,o),i.length-o),l.set(s.slice(o)),l.set(s.slice(a,o),s.length-o),e.data.re=r,e.data.im=l}function Wn(e){return!!(e.info.isComplex&&e.info.isFid)}function Qa(){return{once:!0,reduce:void 0}}var yt={};A(yt,{DOMAIN_UPDATE_RULES:()=>nr,apply:()=>ir,id:()=>er,isApplicable:()=>Zn,name:()=>tr,reduce:()=>sr});import{xEnsureFloat64 as bt,xyEquallySpaced as Yn}from"ml-spectra-processing";var er="equallySpaced",tr="Equally spaced",nr={updateXDomain:!1,updateYDomain:!1};function ir(e,n={}){if(!Zn(e))throw new Error("Equally Spaced is not applicable on this data");let{from:t,to:i,numberOfPoints:s,exclusions:o}=n,{x:a,re:r,im:l}=e.data,m=Yn({x:a,y:r},{from:t,to:i,numberOfPoints:s,exclusions:o});if(e.data.x=bt(m.x),e.data.re=bt(m.y),l){let c=Yn({x:a,y:r},{from:t,to:i,numberOfPoints:s,exclusions:o});e.data.im=bt(c.y)}}function Zn(e){return!!(e.info.isComplex&&!e.info.isFid)}function sr(){return{once:!1,reduce:null}}var ht={};A(ht,{DOMAIN_UPDATE_RULES:()=>lr,apply:()=>mr,id:()=>ar,isApplicable:()=>Un,name:()=>rr,reduce:()=>cr});import{xySetYValue as _n,zonesNormalize as or}from"ml-spectra-processing";var ar="exclusionZones",rr="Exclusion zones",lr={updateXDomain:!1,updateYDomain:!1};function mr(e,n=[]){if(!Un(e))throw new Error("Exclusion Zones filter not applicable on this data");let{x:t,re:i,im:s}=e.data;e.data.re=Float64Array.from(_n({x:t,y:i},{zones:n}).y),e.data.im=s&&Float64Array.from(_n({x:t,y:i},{zones:n}).y)}function Un(e){return!!e.info.isFt}function cr(e,n){return{once:!0,reduce:or(e.concat(n))}}var Ht={};A(Ht,{DOMAIN_UPDATE_RULES:()=>br,apply:()=>yr,id:()=>Cr,isApplicable:()=>Kn,name:()=>pr,reduce:()=>hr});import{reimFFT as dr,reimPhaseCorrection as fr,xMean as Gn,xMultiply as ur}from"ml-spectra-processing";var z=Math.PI/180;function Jn(e){return e!==0&&(e&e-1)===0}import{xSequentialFillFromStep as gr}from"ml-spectra-processing";function Vn(e){return e===0?1:(e--,e|=e>>1,e|=e>>2,e|=e>>4,e|=e>>8,e|=e>>16,e+1)}function $n(e,n){let{x:t,re:i,im:s}=e.data,o=Vn(t.length),a=new Float64Array(o),r=new Float64Array(o),l=e.info?.digitalFilter||0,m=l>0?Math.floor(l):0;a.set(i.slice(0,o-m)),r.set(s.slice(0,o-m)),m>0&&n&&(a.set(i.slice(i.length-m),o-m),r.set(s.slice(i.length-m),o-m));let c=gr({from:t[0],size:o,step:t[1]-t[0]});e.data={...e.data,re:a,im:r,x:c}}var Cr="fft",pr="FFT",br={updateXDomain:!0,updateYDomain:!0};function yr(e){if(!Kn(e))throw new Error("fft not applicable on this data");Or(e);let n=e.filters.some(o=>o.name==="digitalFilter"&&o.flag),{info:{aqMod:t}}=e;t===1&&Dr(e,n),Jn(e.data.x.length)||$n(e,n);let{data:i,info:s}=e;if(Object.assign(i,dr({re:i.re,im:s.reverse?ur(i.im,-1):i.im},{applyZeroShift:!0})),n){let{digitalFilter:o=0}=s,a=(o-Math.floor(o))*Math.PI*2,r=Math.floor(o)%2?180*z:0;Object.assign(i,fr(i,r,-a,{reverse:!0}))}e.data.x=Hr(e),e.info={...e.info,isFid:!1,isFt:!0}}function Kn(e){return!!(e.info.isComplex&&e.info.isFid)}function hr(){return{once:!0,reduce:void 0}}function Hr(e){let n=e.info,t=Number(n.baseFrequency),i=Number(n.frequencyOffset),s=Number(n.spectralWidth),o=i/t,a=.5*s,r=e.data.x.length,l=o-a,m=s/(r-1),c=new Float64Array(r);for(let g=0;g<r;g++)c[g]=l,l+=m;return c}function Dr(e,n){let{digitalFilter:t=0}=n&&e.info?e.info:{},i=e.data,s=i.re.length,o=new Float64Array(i.re),a=new Float64Array(i.im),r=Gn(i.re.slice(s*.75>>0,s-t)),l=Gn(i.im.slice(s*.75>>0,s-t));for(let m=n?0:t;m<s-t;m++)o[m]-=r,a[m]-=l;return Object.assign(e.data,{re:o,im:a}),e}function Or(e){let{data:n}=e;if(n.x.length!==n.re.length||n.x.length!==n.im.length)throw new Error("The length of data should be equal")}var Dt={};A(Dt,{DOMAIN_UPDATE_RULES:()=>Nr,apply:()=>Mr,id:()=>ei,isApplicable:()=>ti,name:()=>Pr,reduce:()=>jr});import{xSequentialFillFromStep as vr}from"ml-spectra-processing";import{SVD as xr,Matrix as Sr}from"ml-matrix";function Qn(e,n){let{nbCoefficients:t,nbInputs:i,nbPoints:s}=n;if(e.length<i+t+s)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=e.length-s-2,a=[];for(let g=0;g<i;g++){let d=new Float64Array(t);for(let f=0;f<t;f++)d[f]=e[o-g-f];a.push(d)}let r=new xr(a),l=new Float64Array(i);for(let g=0;g<i;g++)l[g]=e[o-g+1];let m=r.solve(Sr.from1DArray(l.length,1,l)).to1DArray(),{output:c=Float64Array.from(e)}=n;for(let g=0;g<s;g++){let d=0;for(let f=0;f<m.length;f++)d+=m[f]*c[o+1+g-f];c[o+g+2]=d}return{output:c,predicted:c.slice(o+2)}}function te(e,n){let{re:t,im:i}=e,{nbCoefficients:s,nbPoints:o,nbInputs:a=t.length}=n,r=Math.abs(o),l=o<0?r:0,m=2*Math.ceil((a+r+s)/2);if(t.length<m-l)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${t.length})`);let c=new Float64Array(2*m),g=t.length-m+l;for(let u=0;u<m-l;u++)c.set([t[g+u],i[g+u]],2*u);Qn(c,{nbInputs:a*2,nbCoefficients:s,nbPoints:r*2,output:c});let d=new Float64Array(t.length+l),f=new Float64Array(l+i.length);o<0?(d.set(t),f.set(i)):(d.set(t.slice(0,t.length-o)),f.set(i.slice(0,i.length-o)));for(let u=0;u<2*r;u+=2)d[d.length-1-(u>>1)]=c[c.length-2-u],f[d.length-1-(u>>1)]=c[c.length-1-u];return{re:d,im:f}}function ne(e,n,t){let i=2*e,s=2*n;if(t===0){if(i<n)return 0;if(n<i&&i<s)return n;if(s<i)return t-n}return n<t?t-n:0}var ei="forwardLinearPrediction",Pr="Forward Linear Prediction Filter",Nr={updateXDomain:!0,updateYDomain:!0};function Mr(e,n={}){if(!ti(e))throw new Error("Digital Filter is not applicable on this data");let{info:t,data:{re:i,im:s}}=e,{lpNumberOfCoefficients:o=0,linearPredictionBin:a=0,spectrumSize:r=i.length,numberOfPoints:l=i.length}=t,{nbPoints:m=ne(r,l,a)/-2,nbCoefficients:c=o,nbInputs:g=Math.floor(i.length-m-c)}=n,d=e.filters.find(C=>C.name===ei);d&&(d.value={nbCoefficients:c,nbPoints:m,nbInputs:g});let{re:f,im:u}=te({re:i,im:s},{nbCoefficients:c,nbInputs:g,nbPoints:m}),{data:{x:p}}=e;Object.assign(e.data,{re:f,im:u,x:m<0?vr({from:0,size:f.length,step:p[1]-p[0]}):p})}function ti(e){return!!(e.info.isComplex&&e.info.isFid)}function jr(){return{once:!0,reduce:void 0}}var Ot={};A(Ot,{DOMAIN_UPDATE_RULES:()=>Ir,apply:()=>Tr,id:()=>oi,isApplicable:()=>ai,name:()=>wr,reduce:()=>kr});import{reimAbsolute as Rr,reimAutoPhaseCorrection as Fr,reimPhaseCorrection as Ar,xEnsureFloat64 as ni}from"ml-spectra-processing";var oi="phaseCorrection",wr="Phase correction",Ir={updateXDomain:!1,updateYDomain:!1};function Tr(e,n={}){if(!ai(e))throw new Error("phaseCorrection not applicable on this data");let{absolute:t=!1}=n,i=e.filters?.find(s=>s.name===oi);if(t){let{re:s,im:o}=e.data;e.data.re=Rr({re:s,im:o}),e.data.im=new Float64Array(0),i&&(i.value={...i.value,ph0:0,ph1:0,absolute:t})}else if("ph0"in n&&"ph1"in n){let{ph0:s,ph1:o}=n;ii(e,{ph0:s,ph1:o}),i&&(i.value={...i.value,absolute:t})}else{let s=si(e);if(s.ph0===0&&s.ph1===0&&(s=si(e,{magnitudeMode:!0})),ii(e,s),i){let{ph0:o,ph1:a}=s;i.value={...i.value,absolute:t,ph0:o,ph1:a}}}}function ii(e,n){let{ph0:t,ph1:i}=n,{re:s,im:o}=e.data,a=Ar({re:s,im:o},t*Math.PI/180,i*Math.PI/180,{reverse:!0});e.data={...e.data,re:ni(a.re),im:ni(a.im)}}function si(e,n={}){let{minRegSize:t=5,maxDistanceToJoin:i=128,magnitudeMode:s=!1,factorNoise:o=5,reverse:a=!0}=n;return Fr(e.data,{minRegSize:t,maxDistanceToJoin:i,magnitudeMode:s,factorNoise:o,reverse:a})}function ai(e){return!!(e.info.isComplex&&!e.info.isFid)}function kr(e,n){return{once:!0,reduce:n}}var xt={};A(xt,{DOMAIN_UPDATE_RULES:()=>qr,apply:()=>Br,id:()=>Er,isApplicable:()=>Xr,name:()=>zr,reduce:()=>Lr});var Er="shiftX",zr="Shift X",qr={updateXDomain:!0,updateYDomain:!1};function Br(e,n={}){let{shift:t=0}=n;e.data.x=e.data.x.map(i=>i+t)}function Xr(){return!0}function Lr(e,n){let{shift:t=0}=e,{shift:i=0}=n;return{once:!0,reduce:{shift:t+i}}}var St={};A(St,{DOMAIN_UPDATE_RULES:()=>_r,apply:()=>Ur,filterXY:()=>li,id:()=>Yr,isApplicable:()=>ri,name:()=>Zr,reduce:()=>Jr});import*as Wr from"ml-signal-processing";var Yr="signalProcessing",Zr="Signal processing",_r={updateXDomain:!0,updateYDomain:!0};function Ur(e,n){if(!ri(e))throw new Error("Signal Processing is not applicable on this data");e.data=li(e,n)}function ri(e){return!!e.info.isFt}function Jr(e,n){return{once:!0,reduce:n}}function li(e,n){let t=e.data.x.slice(0),i=e.data.x.slice(0),s=e.data.re.slice(0),o=e.data.im?.slice(0),a=n.filters.slice(),{range:{from:r,to:l},numberOfPoints:m,exclusionsZones:c}=n;a.push({name:"equallySpaced",options:{from:r,to:l,numberOfPoints:m,exclusions:c},properties:{}});for(let g of a){let d=Wr[g.name];if(!d)throw new Error(`Unknown filter: ${g.name}`);let f=g?.options||{},u=d({x:t,y:s},f);t=u.data.x,s=u.data.y,o&&(o=d({x:i,y:o},f).data.y)}return{x:t,re:s,im:o}}var vt={};A(vt,{DOMAIN_UPDATE_RULES:()=>$r,apply:()=>Gr,id:()=>mi,isApplicable:()=>ci,name:()=>Vr,reduce:()=>Kr});function ie(e,n){let{re:t,im:i}=e,{factor:s=2,pointsToShift:o=0,nbPoints:a=2**Math.round(Math.log2(t.length*s))}=n,r=new Float64Array(a),l=new Float64Array(a),m=Math.min(a,t.length);return r.set(t.slice(0,m-o)),l.set(i.slice(0,m-o)),o>0&&o<a&&(r.set(t.slice(t.length-o),a-o),l.set(i.slice(t.length-o),a-o)),{re:r,im:l}}var mi="zeroFilling",Vr="Zero Filling",$r={updateXDomain:!0,updateYDomain:!1};function Gr(e,n){if(!ci(e))throw new Error("zeroFilling not applicable on this data");let{factor:t=2,nbPoints:i=2**Math.round(Math.log2(e.data.x.length*t))}=n;if(!n.nbPoints){let f=e.filters.find(u=>u.name===mi);f&&(f.value={nbPoints:i})}let s=e.filters?.find(f=>f.name==="digitalFilter"&&f.flag),o=s?Math.floor(s.value.digitalFilterValue):0,{re:a,im:r}=ie(e.data,{pointsToShift:o,nbPoints:i}),l=new Float64Array(i),m=Math.min(i,e.data.re.length),{x:c}=e.data;l.set(c.slice(0,m-o));let g=c[1]-c[0],d=c[m-o-1];for(let f=m-o;f<i;f++)d+=g,l[f]=d;e.data={...e.data,re:a,im:r,x:l}}function ci(e){return!!(e.info?.isComplex&&e.info?.isFid)}function Kr(e,n){return delete n.factor,{once:!0,reduce:n}}var Oe={apodization:ft,backwardLinearPrediction:ut,forwardLinearPrediction:Dt,exclusionZones:ht,signalProcessing:St,baselineCorrection:Ct,digitalFilter:pt,equallySpaced:yt,fft:Ht,phaseCorrection:Ot,shiftX:xt,zeroFilling:vt};var Pt={};A(Pt,{DOMAIN_UPDATE_RULES:()=>tl,apply:()=>nl,id:()=>Qr,isApplicable:()=>di,name:()=>el,reduce:()=>il});import{matrixMinMaxZ as gi}from"ml-spectra-processing";var Qr="apodizationDimension1",el="Apodization on Dimension 1",tl={updateXDomain:!0,updateYDomain:!0};function nl(e,n={}){if(!di(e))throw new Error("Apodization on dimension 1 is not applicable on this data");let{data:{re:t,im:i}}=e,{z:s,minX:o,maxX:a}=t,r=i.z,l=s.length,m=[],c=[],g=(a-o)/(s[0].length-1),{compose:d}=n;if(!d)return;let f=e.filters.find(H=>H.name==="digitalFilter"&&H.flag),u=f?Math.floor(f.value.digitalFilterValue):0,p=K(Q({re:s[0],im:r[0],x:[o,o+g]},d));for(let H=0;H<l;H++){let{re:h,im:O}=Z({re:s[H].slice(),im:r[H].slice()},{...n,pointsToShift:u,windowData:p});m.push(h),c.push(O)}let C=gi(m),b=gi(c),y={re:{...t,z:m,minZ:C.min,maxZ:C.max},im:{...i,z:c,minZ:b.min,maxZ:b.max}};Object.assign(e.data,y)}function di(e){return!!(e.info.isComplex&&e.info.isFid)}function il(){return{once:!0,reduce:void 0}}var Nt={};A(Nt,{DOMAIN_UPDATE_RULES:()=>al,apply:()=>rl,id:()=>sl,isApplicable:()=>Ci,name:()=>ol,reduce:()=>ll});import{matrixCreateEmpty as fi,matrixMinMaxZ as ui}from"ml-spectra-processing";function k(e,n){let t=new Float64Array(e.length);for(let i=0;i<e.length;i++)t[i]=e[i][n];return t}function E(e,n,t){for(let i=0;i<e.length;i++)e[i][t]=n[i];return e}var sl="apodizationDimension2",ol="Apodization on Dimension 2",al={updateXDomain:!0,updateYDomain:!0};function rl(e,n={}){if(!Ci(e))throw new Error("Apodization on dimension 2 is not applicable on this data");let{data:{re:t,im:i}}=e,{z:s,minY:o,maxY:a}=t,r=i.z,l=s.length,m=s[0].length,c=fi({nbRows:l,nbColumns:m,ArrayConstructor:Float64Array}),g=fi({nbRows:l,nbColumns:m,ArrayConstructor:Float64Array}),{compose:d}=n;if(!d)return;let f=e.filters.find(h=>h.name==="digitalFilter"&&h.flag),u=f?Math.floor(f.value.digitalFilterValue):0,p=(a-o)/(s.length-1),C=K(Q({re:k(s,0),im:k(r,0),x:[o,o+p]},d));for(let h=0;h<m;h++){let{re:O,im:v}=Z({re:k(s,h),im:k(r,h),x:[o,o+p]},{...n,pointsToShift:u,windowData:C});E(c,O,h),E(g,v,h)}let b=ui(c),y=ui(g),H={re:{...t,z:c,minZ:b.min,maxZ:b.max},im:{...i,z:g,minZ:y.min,maxZ:y.max}};Object.assign(e.data,H)}function Ci(e){return!!(e.info.isComplex&&e.info.isFid)}function ll(){return{once:!0,reduce:void 0}}var Mt={};A(Mt,{DOMAIN_UPDATE_RULES:()=>Hl,apply:()=>Dl,id:()=>yl,isApplicable:()=>vi,name:()=>hl,reduce:()=>Ol});import fl from"ml-airpls";import ul,{MatrixTransposeView as Cl}from"ml-matrix";import{createFromToArray as pl,matrixCreateEmpty as bl}from"ml-spectra-processing";import Di from"ml-matrix";import{sgg as Hi}from"ml-savitzky-golay-generalized";import{xMean as ml,xStandardDeviation as cl}from"ml-spectra-processing";import{isAnyArray as pi}from"is-any-array";import hi,{WrapperMatrix2D as bi}from"ml-matrix";function xe(e){let n=yi(e.re),t=e.im?yi(e.im):hi.zeros(n.rows,n.columns);return{re:n,im:t}}function yi(e){if(hi.isMatrix(e))return e;if(pi(e))return e[0]&&pi(e[0])?bi.checkMatrix(e):bi.checkMatrix([e]);throw new Error("the argument is not an array")}function Se(e,n){let t=dl(e,n),i=[],s=[],{rows:o,columns:a}=t,[r,l]=gl(t);for(;l.length!==s.length;)if(l.length>0){[r,i]=[[],r],[l,s]=[[],l];let d=ml(s),f=cl(s,{mean:d}),u=d+3*f;for(let p=0;p<s.length;p++)s[p]<=u&&(r.push(i[p]),l.push(s[p]))}else r=i,l=s;let m=Di.zeros(o,a);for(let d of r){let f=d/a|0,u=d%a;m.set(f,u,1)}let c=(d,f)=>{let u=(y,H)=>({from:Math.max(y-5,0),to:Math.min(y+5,H)}),p=u(d,o),C=u(f,a),b=0;for(let y=p.from;y<p.to;y++)for(let H=C.from;H<C.to;H++)m.get(y,H)<1&&(b+=1);return b>0},g=m.clone();for(let d=0;d<o;d++)for(let f=0;f<a;f++)m.get(d,f)>0&&c(d,f)&&g.set(d,f,0);return g}function gl(e){let n=e.mean()+3*e.standardDeviation(),t=[],i=[],{rows:s,columns:o}=e;for(let a=0;a<s;a++)for(let r=0;r<o;r++){let l=e.get(a,r);l<=n&&(t.push(a*o+r),i.push(l))}return[t,i]}function dl(e,n){let{re:t,im:i}=xe(e),s=new Di(t.rows,t.columns);for(let o=0;o<t.rows;o++){let a=Hi(t.getRow(o),n),r=Hi(i.getRow(o),n),l=new Float64Array(a.length);for(let m=0;m<a.length;m++)l[m]=a[m]**2+r[m]**2;s.setRow(o,l)}return s}function Si(e,n={}){let{onlyOnRows:t=!1}=n,{minX:i,maxX:s,maxY:o,minY:a}=e.rr,r=xe({re:e.rr.z,im:e.ri?.z}),l=Oi(r,{from:i,to:s}),m=r.re.subtract(l);if(!t){let c=m.transpose(),g=Oi({re:c},{from:a,to:o});m.subtract(new Cl(g))}return{baseline:xi(l),corrected:xi(m)}}function Oi(e,n){let{from:t,to:i}=n,s=Se(e,i-t/(e.re.rows-1)),o=pl({from:t,to:i,length:e.re.columns}),{re:a}=e,r={lambda:1e4,maxIterations:1},l=new ul(a.rows,a.columns);for(let m=0;m<a.rows;m++){let c=s.getRow(m),{baseline:g}=fl(o,a.getRow(m),new Set(c).has(1)?{...r,controlPoints:c}:r);l.setRow(m,g)}return l}function xi(e){let{rows:n,columns:t}=e,i=bl({nbRows:n,nbColumns:t});for(let s=0;s<n;s++)for(let o=0;o<t;o++)i[s][o]=e.get(s,o);return i}var yl="baselineCorrectionTwoDimensions",hl="Baseline correction",Hl={updateXDomain:!1,updateYDomain:!1};function Dl(e){if(!vi(e))throw new Error("phase correction is not applicable to raw data");let{data:n}=e,{corrected:t}=Si(n);e.data={...n,rr:{...n.rr,z:t}}}function vi(e){return"rr"in e.data}function Ol(){return{once:!0,reduce:void 0}}var jt={};A(jt,{DOMAIN_UPDATE_RULES:()=>Sl,apply:()=>vl,id:()=>Ni,isApplicable:()=>Mi,name:()=>xl,reduce:()=>Pl});import{matrixMinMaxZ as Pi}from"ml-spectra-processing";var Ni="blpDimension1",xl="Backward-LP Dimension 1",Sl={updateXDomain:!0,updateYDomain:!0};function vl(e,n={}){if(!Mi(e))throw new Error("Backward Linear Prediction on dimension 1 is not applicable on this data");let{data:{re:t,im:i},info:s}=e,o=t.z,a=i.z,r=o.length,l=o[0].length,m=[],c=[],{lpNumberOfCoefficients:g=[15,15],tdOff:d=[0,0]}=s,{nbCoefficients:f=g[0],nbPoints:u=d[0]/2,nbInputs:p=Math.floor(l-(u<0?0:u)-f)}=n;if(u===0||f===0)return;let C=e.filters.find(h=>h.name===Ni);C&&(C.value={nbCoefficients:f,nbPoints:u,nbInputs:p});for(let h=0;h<r;h++){let{re:O,im:v}=ee({re:o[h],im:a[h]},{nbInputs:p,nbPoints:u,nbCoefficients:f});m.push(O),c.push(v)}let b=Pi(m),y=Pi(c),H={re:{...t,z:m,minZ:b.min,maxZ:b.max},im:{...i,z:c,minZ:y.min,maxZ:y.max}};if(u<0){let h=o[0].length,{minX:O,maxX:v}=t,x=(v-O)/(h-1);H.re.maxX=v+x*Math.abs(u)}Object.assign(e.data,H)}function Mi(e){return!!(e.info.isComplex&&e.info.isFid)}function Pl(){return{once:!0,reduce:void 0}}var Rt={};A(Rt,{DOMAIN_UPDATE_RULES:()=>Ml,apply:()=>jl,id:()=>Fi,isApplicable:()=>Ai,name:()=>Nl,reduce:()=>Rl});import{matrixCreateEmpty as ji,matrixMinMaxZ as Ri}from"ml-spectra-processing";var Fi="blpDimension2",Nl="Backward-LP Dimension 2",Ml={updateXDomain:!0,updateYDomain:!0};function jl(e,n={}){if(!Ai(e))throw new Error("Backward Linear Prediction on dimension 2 is not applicable on this data");let{info:t,data:{re:i,im:s}}=e,o=i.z,a=s.z,r=o.length,l=o[0].length,{lpNumberOfCoefficients:m=[15,15],tdOff:c=[0,0]}=t,{nbCoefficients:g=m[1],nbPoints:d=c[1]/2,nbInputs:f=Math.floor(r-g-(d<0?0:d))}=n;if(d===0||g===0)return;let u=e.filters.find(O=>O.name===Fi);u&&(u.value={nbCoefficients:g,nbPoints:d,nbInputs:f});let p=d<0?-1*d:0,C=ji({nbRows:r+p,nbColumns:l}),b=ji({nbRows:r+p,nbColumns:l});for(let O=0;O<l;O++){let{re:v,im:x}=ee({re:k(o,O),im:k(a,O)},{nbInputs:f,nbPoints:d,nbCoefficients:g});E(C,v,O),E(b,x,O)}let y=Ri(C),H=Ri(b),h={re:{...i,z:C,minZ:y.min,maxZ:y.max},im:{...s,z:b,minZ:H.min,maxZ:H.max}};if(d<0){let{minY:O,maxY:v}=i,x=(v-O)/(r-1),D=v+x*p;h.re.maxY=D,h.im.maxY=D}Object.assign(e.data,h)}function Ai(e){return!!(e.info.isComplex&&e.info.isFid)}function Rl(){return{once:!0,reduce:void 0}}var Ft={};A(Ft,{DOMAIN_UPDATE_RULES:()=>Al,apply:()=>wl,id:()=>Ii,isApplicable:()=>Ti,name:()=>Fl,reduce:()=>Il});function wi(e,n){let{digitalFilterValue:t=0}=n,i=new Float64Array(e.re),s=new Float64Array(e.im),o=Math.floor(t),a=0;o+=0;let r=new Float64Array(i.length),l=new Float64Array(s.length);return r.set(i.slice(o)),r.set(i.slice(a,o),i.length-o),l.set(s.slice(o)),l.set(s.slice(a,o),s.length-o),{re:r,im:l}}var Ii="digitalFilter2D",Fl="Digital filter on Dimension 1",Al={updateXDomain:!1,updateYDomain:!1};function wl(e,n={}){if(!Ti(e))throw new Error("Digital filter on dimension 1 is not applicable on this data");let{data:{re:t,im:i}}=e,s=t.z,o=i.z,a=s.length,r=[],l=[],{digitalFilterValue:m}=n;if(!m||m===0)return;let c=e.filters.find(g=>g.name===Ii);c&&(c.value={digitalFilterValue:m});for(let g=0;g<a;g++){let{re:d,im:f}=wi({re:s[g],im:o[g]},{digitalFilterValue:m});r.push(d),l.push(f)}Object.assign(e.data.re,{z:r}),Object.assign(e.data.im,{z:l})}function Ti(e){return!!(e.info.isComplex&&e.info.isFid)}function Il(){return{once:!0,reduce:void 0}}var wt={};A(wt,{DOMAIN_UPDATE_RULES:()=>Xl,apply:()=>Ll,id:()=>ql,isApplicable:()=>Wi,name:()=>Bl,reduce:()=>Wl});import{xEnsureFloat64 as Li}from"ml-spectra-processing";import{Matrix as zi}from"ml-matrix";import{reimFFT as Tl,reimPhaseCorrection as qi,xMultiply as kl}from"ml-spectra-processing";import{xMean as ki}from"ml-spectra-processing";function Ei(e,n={}){let{digitalFilterValue:t=0}=n,i=e.re.length,s=new Float64Array(e.re),o=new Float64Array(e.im),a=ki(e.re.slice(i*.75>>0,i-t)),r=ki(e.im.slice(i*.75>>0,i-t));for(let l=t;l<i-t;l++)s[l]-=a,o[l]-=r;return{re:s,im:o}}function Bi(e,n={}){let{re:t,im:i}=e,s=t.length,o=t[0].length,{reverse:a,digitalFilterValue:r=0}=n,l=new zi(s,o),m=new zi(s,o),{phaseCorrection:c={}}=n,{ph0:g,ph1:d,mode:f="no"}=c;for(let u=0;u<s;u++){let p={re:t[u],im:a?kl(i[u],-1):i[u]};Object.assign(p,Ei(p,{digitalFilterValue:r})),Object.assign(p,Tl(p,{applyZeroShift:!0}));let C=r*Math.PI*2;C>0&&Object.assign(p,qi(p,0,-C,{reverse:!0})),f==="pk"&&g!==void 0&&d!==void 0&&Object.assign(p,qi(p,g*Math.PI/180,d*Math.PI/180,{reverse:!0})),l.setRow(u,p.re),m.setRow(u,p.im)}return{re:l,im:m}}import{xAdd as El,xMultiply as zl,xSubtract as At}from"ml-spectra-processing";function Xi(e){let{re:{z:n},im:{z:t}}=e,i=[],s=[];for(let o=0;o<n.length;o+=2){let a=n[o],r=t[o],l=n[o+1],m=t[o+1];i.push(At(zl(m,-1),r)),i.push(At(l,a)),s.push(El(l,a)),s.push(At(m,r))}return{re:i,im:s}}var ql="fftDimension1",Bl="FFT Dimension 1",Xl={updateXDomain:!0,updateYDomain:!0};function Ll(e,n){if(!Wi(e))throw new Error("fft dimension 1 not applicable on this data");let{data:t,info:i}=e,{digitalFilter:s=0,reverse:o=[!1,!1]}=i,a=i.acquisitionScheme.toLowerCase();if(t.re.z.length!==t.im.z.length||t.re.z[0].length!==t.im.z[0].length)throw new RangeError("real and imaginary data must have the same dimensionality");let r=a==="echo-antiecho"?Xi(t):{re:t.re.z,im:t.im.z},l=Bi(r,{acquisitionScheme:a,...n,reverse:o[0],digitalFilterValue:s});e.data.re.z=l.re.to2DArray().map(Li),e.data.im.z=l.im.to2DArray().map(Li)}function Wi(e){return!!(e.info.isComplex&&e.info.isFid)}function Wl(){return{once:!0,reduce:void 0}}var It={};A(It,{DOMAIN_UPDATE_RULES:()=>Kl,apply:()=>Ql,id:()=>$l,isApplicable:()=>Ui,name:()=>Gl,reduce:()=>tm});import{matrixMinMaxZ as Vl}from"ml-spectra-processing";import{Matrix as se}from"ml-matrix";import{reimAbsolute as Yl,reimFFT as Zl,reimPhaseCorrection as _l,xMultiply as Ul}from"ml-spectra-processing";function Zi(e,n){let t={re:se.checkMatrix(e.re),im:se.checkMatrix(e.im)},i=t.re.rows,s=t.re.columns,{acquisitionScheme:o,reverse:a}=n,r={...n},l={};if(o==="notPhaseSensitive"){let m=new se(i,s),c=new se(i,s);for(let g=0;g<s;g++){let d={re:t.re.getColumn(g),im:a||o==="notPhaseSensitive"?Ul(t.im.getColumn(g),-1):t.im.getColumn(g)};d.re[0]*=.5,d.im[0]*=.5;let{re:f,im:u}=Yi(d,r);m.setColumn(g,f),c.setColumn(g,u)}l.rr=m,l.ir=c}else for(let m in t){let c=o==="SEQ"?i:i/2,g=new se(c,s),d=new se(c,s);for(let f=0;f<s;f++){let u=Jl(t[m],{acquisitionScheme:o,index:f,reverse:a});u.re[0]*=.5,u.im[0]*=.5;let{re:p,im:C}=Yi(u,r);g.setColumn(f,p),d.setColumn(f,C)}m==="re"?(l.rr=g,l.ri=d):(l.ir=g,l.ii=d)}return l}function Yi(e,n){let{acquisitionScheme:t,phaseCorrection:i={}}=n;e.re[0]*=.5,e.im[0]*=.5;let s=Zl(e,{applyZeroShift:t!=="SEQ"}),{mode:o,ph0:a,ph1:r}=i;return(o&&o==="mc"||t==="notPhaseSensitive")&&Object.assign(s,{re:Yl(s),im:new Float64Array(e.re.length)}),o==="pk"&&a!==void 0&&r!==void 0&&Object.assign(s,_l(s,a*Math.PI/180,r*Math.PI/180)),s}function Jl(e,n){let{index:t}=n,i=(n.acquisitionScheme||"").toLocaleLowerCase();if(i==="seq")return{re:e.getColumn(t),im:new Float64Array(e.rows)};let s=e.rows/2,o=new Float64Array(s),a=new Float64Array(s);if(n.reverse||i==="notphasesensitive")for(let l=0;l<s;l++)o[l]=e.get(2*l,t),a[l]=-e.get(2*l+1,t);else for(let l=0;l<s;l++)o[l]=e.get(2*l,t),a[l]=e.get(2*l+1,t);if(["states-tppi","tppi"].some(l=>i===l))for(let l=0;l<s;l+=2)o[l]*=-1,a[l]*=-1;return{re:o,im:a}}function _i(e){let n=[],t=[];for(let i=0;i<e.baseFrequency.length;i++){let s=e.baseFrequency[i],o=e.frequencyOffset[i],a=e.spectralWidth[i],r=o/s;n.push(r-a*.5),t.push(r+a*.5)}return{minX:n[0],maxX:t[0],minY:n[1],maxY:t[1]}}var $l="fftDimension2",Gl="FFT Dimension 2",Kl={updateXDomain:!0,updateYDomain:!0};function Ql(e,n){if(!Ui(e))throw new Error("fft dimension 2 not applicable on this data");let{data:t,info:i}=e,s=i.acquisitionScheme;if(t.re.z.length!==t.im.z.length||t.re.z[0].length!==t.im.z[0].length)throw new RangeError("real and imaginary data must have the same dimensionality");let o={re:t.re.z,im:t.im.z},{reverse:a=[!1,!1]}=i,r=Zi({re:o.re,im:o.im},{reverse:a[1],acquisitionScheme:s,...n});e.data={...em(r,i)};let{isFid:l,isComplex:m,...c}=i;e.info={...c,isFt:!0}}function em(e,n){let t={},{acquisitionScheme:i}=n,s=_i(n),o=a=>{for(let r of a){let l=Object.values(e[r])[0],{min:m,max:c}=Vl(l);t[r]={z:l,maxZ:c,minZ:m,...s}}return t};return o(i==="notPhaseSensitive"?["rr","ir"]:["rr","ir","ri","ii"])}function Ui(e){return!!(e.info.isComplex&&e.info.isFid)}function tm(){return{once:!0,reduce:void 0}}var Tt={};A(Tt,{DOMAIN_UPDATE_RULES:()=>im,apply:()=>sm,id:()=>Vi,isApplicable:()=>$i,name:()=>nm,reduce:()=>om});import{matrixMinMaxZ as Ji}from"ml-spectra-processing";var Vi="flpDimension1",nm="Fordward-LP Dimension 1",im={updateXDomain:!0,updateYDomain:!0};function sm(e,n={}){if(!$i(e))throw new Error("Forward Linear Prediction on dimension 1 is not applicable on this data");let{info:t,data:{re:i,im:s}}=e,o=i.z,a=s.z,r=o.length,l=o[0].length,m=[],c=[],{lpNumberOfCoefficients:g=[0,0],linearPredictionBin:d=[0,0],spectrumSize:f=[l,r],numberOfPoints:u=[l,r]}=t,{nbPoints:p=ne(f[0],u[0],d[0])/-2,nbCoefficients:C=g[0],nbInputs:b=Math.floor(l-C-(p<0?0:p))}=n,y=e.filters.find(v=>v.name===Vi);if(y&&(y.value={nbCoefficients:C,nbPoints:p,nbInputs:b}),Math.abs(p)===0||C===0)return;for(let v=0;v<r;v++){let{re:x,im:D}=te({re:o[v].slice(),im:a[v].slice()},{nbCoefficients:C,nbInputs:b,nbPoints:p});m.push(x),c.push(D)}let H=Ji(m),h=Ji(c),O={re:{...i,z:m,minZ:H.min,maxZ:H.max},im:{...s,z:c,minZ:h.min,maxZ:h.max}};if(p<0){let{minX:v,maxX:x}=i,D=(x-v)/(l-1);O.re.maxX=x+D*Math.abs(p)}Object.assign(e.data,O)}function $i(e){return!!(e.info.isComplex&&e.info.isFid)}function om(){return{once:!0,reduce:void 0}}var kt={};A(kt,{DOMAIN_UPDATE_RULES:()=>rm,apply:()=>lm,id:()=>Qi,isApplicable:()=>es,name:()=>am,reduce:()=>mm});import{matrixCreateEmpty as Gi,matrixMinMaxZ as Ki}from"ml-spectra-processing";var Qi="flpDimension2",am="Fordward-LP Dimension 2",rm={updateXDomain:!0,updateYDomain:!0};function lm(e,n={}){if(!es(e))throw new Error("Forward Linear Prediction on dimension 2 is not applicable on this data");let{info:t,data:{re:i,im:s}}=e,o=i.z,a=s.z,r=o.length,l=o[0].length,{lpNumberOfCoefficients:m=[0,0],linearPredictionBin:c=[0,0],spectrumSize:g=[l,r],numberOfPoints:d=[l,r]}=t,{nbPoints:f=ne(g[1],d[1],c[1])/-2,nbCoefficients:u=m[1],nbInputs:p=Math.floor(r-u-(f<0?0:f))}=n,C=e.filters.find(x=>x.name===Qi);if(C&&(C.value={nbCoefficients:u,nbPoints:f,nbInputs:p}),Math.abs(f)===0||u===0)return;let b=f<0?-1*f:0,y=Gi({nbRows:r+b,nbColumns:l}),H=Gi({nbRows:r+b,nbColumns:l});for(let x=0;x<l;x++){let{re:D,im:S}=te({re:k(o,x),im:k(a,x)},{nbPoints:f,nbCoefficients:u,nbInputs:p});E(y,D,x),E(H,S,x)}let h=Ki(y),O=Ki(H),v={re:{...i,z:y,minZ:h.min,maxZ:h.max},im:{...s,z:H,minZ:O.min,maxZ:O.max}};Object.assign(e.data,v)}function es(e){return!!(e.info.isComplex&&e.info.isFid)}function mm(){return{once:!0,reduce:void 0}}var Bt={};A(Bt,{DOMAIN_UPDATE_RULES:()=>Dm,apply:()=>Om,id:()=>ms,isApplicable:()=>cs,name:()=>Hm,reduce:()=>xm});import Ne,{MatrixTransposeView as is,WrapperMatrix2D as dm}from"ml-matrix";import{SparseMatrix as Me}from"ml-sparse-matrix";import{matrixCreateEmpty as fm,xMaxIndex as um}from"ml-spectra-processing";function oe(e){if(["rr","ir","ri","ii"].some(n=>!(n in e)))throw new Error("four quadrants should has ir, ri and ii quadrants")}function ve(e){if(["rr","ri"].some(n=>!(n in e)))throw new Error("Two quadrants should has ri quadrant")}import{reimPhaseCorrection as gm}from"ml-spectra-processing";import ts from"ml-matrix";import{xEnsureFloat64 as cm}from"ml-spectra-processing";function Et(e){return{z:e.to2DArray().map(cm),maxZ:e.max(),minZ:e.min()}}function ae(e,n){let{applyPhaseCorrection:t,keys:{re:i,im:s}}=n,o=t({re:ts.checkMatrix(e[i]?.z||[[]]),im:ts.checkMatrix(e[s]?.z||[[]])},n),a={};return a[i]={...e[i],...Et(o.re)},a[s]={...e[s],...Et(o.im)},{...e,...a}}function Pe(e,n){ve(e);let t=ae(e,{...n,applyPhaseCorrection:ns,keys:{re:"rr",im:"ir"}});return"ri"in t&&"ii"in t?(oe(t),ae(t,{...n,applyPhaseCorrection:ns,keys:{re:"ri",im:"ii"}})):t}function ns(e,n){let t=n.ph0*z,i=n.ph1*z,s=e.re.rows;for(let o=0;o<s;o++){let{re:a,im:r}=gm({re:e.re.getRow(o),im:e.im.getRow(o)},t,i);e.re.setRow(o,a),e.im.setRow(o,r)}return e}function os(e,n={}){ve(e);let t=ss({re:e.rr.z,im:e.ir.z},n),i=Pe(e,t);oe(i);let s=ss({re:i.rr.z,im:i.ri.z},{transpose:!0,...n});return{horizontal:t,vertical:s}}function ss(e,n={}){let{absolute:t,phases:i,threshold:s,nonZeros:o}=bm(e,n),a=as(t,i,s),{columns:r,rows:l,values:m}=o,c=um(m),g={x:r[c],y:l[c]};return Cm(a,{pivot:g,absolute:t,phases:i,threshold:s})}function Cm(e,n){let t=-30,i=30,s=8,o=Number.MAX_SAFE_INTEGER,a=Number.MAX_SAFE_INTEGER,{pivot:r,absolute:l}=n,{x:m}=r,{columns:c}=l,g=0,d=30,f=pm(n);for(;s>0&&g!==o;){o=g;for(let p=t;p<=i+1;p+=d){let C=e([f-p*m/c,p]);C<a&&([a,g]=[C,p])}t=f+Math.sign(f)*d,i=t,s--}t=g-d,i=g+d;let u=5;for(s=5,o=Number.MAX_SAFE_INTEGER;s>0;){o=g;let p=(i-t)/(u-1);for(let C=t;C<=i+1;C+=p){let b=e([f-C*m/c,C]);b<a&&([a,g]=[b,C])}t=g-p,i=g+p,s--}return{ph0:f-g*m/c,ph1:g}}function pm(e){let{pivot:t,absolute:i,phases:s,threshold:o}=e,{rows:a,columns:r}=i,l=new Me(a,r,{threshold:0}),m=new Me(a,r,{threshold:0}),{x:c,y:g}=t;for(let D=g-40;D<g+40;D++)for(let S=c-40;S<c+40;S++)l.set(D,S,i.get(D,S)),m.set(D,S,s.get(D,S));let d=as(l,m,o),f=-15,u=15,p=12,C=0,b=Number.MAX_SAFE_INTEGER,y=Number.MAX_SAFE_INTEGER,H=15;for(;p>0&&C!==b;){b=C;for(let D=f;D<u+1;D+=H){let S=d([D,0]);S<=y&&([y,C]=[S,D])}f=C+Math.sign(C)*H,u=f,p--}f=C-15,u=C+15;let h=5;for(p=5;p>0;){let D=(u-f)/(h-1);for(let S=f;S<=u;S+=D){let P=d([S,0]);P<y&&([y,C]=[P,S])}f=C-D,u=C+D,p--}let O=i.get(g,c),v=s.get(g,c);return O*Math.cos(v+C*z)<0?C-Math.sign(C)*180:C}function bm(e,n={}){let{re:t,im:i}=e,{transpose:s=!1}=n,o=s?new is(new Ne(t)):new Ne(t),a=s?new is(new Ne(i)):new Ne(i),{rows:r,columns:l}=o,m=fm({nbRows:r,nbColumns:l});for(let C=0;C<r;C++)for(let b=0;b<l;b++)m[C][b]=ym(o.get(C,b),a.get(C,b));let{threshold:c=new dm(m).mean()*2}=n,g=new Me(m,{threshold:c}),d=new Me(g.rows,g.columns,{threshold:-1}),f=g.getNonZeros(),{columns:u,rows:p}=f;for(let C=0;C<p.length;C++){let[b,y]=[p[C],u[C]];d.set(b,y,Math.atan2(a.get(b,y),o.get(b,y)))}return{absolute:g,phases:d,threshold:c,nonZeros:f}}function ym(e,n){return Math.sqrt(e*e+n*n)}function as(e,n,t){let i=e.columns;return s=>{let[o,a]=[...s],r=0;return e.forEachNonZero((l,m,c)=>{let g=o+m*a/i,d=c*Math.cos(n.get(l,m)+g*z);return(d>=t||d<=-t)&&(r+=1),c}),r}}import{reimPhaseCorrection as hm}from"ml-spectra-processing";function zt(e,n){oe(e);let{quad:t}=n;return t==="imag"?ae(e,{...n,applyPhaseCorrection:rs,keys:{re:"ir",im:"ii"}}):ae(e,{...n,applyPhaseCorrection:rs,keys:{re:"rr",im:"ri"}})}function rs(e,n){let t=n.ph0*z,i=n.ph1*z,s=e.re.columns;for(let o=0;o<s;o++){let{re:a,im:r}=hm({re:e.re.getColumn(o),im:e.im.getColumn(o)},t,i);e.re.setColumn(o,a),e.im.setColumn(o,r)}return e}function qt(e,n){let t=e,{horizontal:i,vertical:s}=n;return ls(i)&&(t=Pe(t,i)),ls(s)&&(t=zt(t,s),t=zt(t,{...s,quad:"imag"})),t}function ls(e){return e?e?.ph0!==0||e?.ph1!==0:!1}var ms="phaseCorrectionTwoDimensions",Hm="Phase correction",Dm={updateXDomain:!1,updateYDomain:!1};function Om(e,n){if(!cs(e,n))throw new Error("phase correction is not applicable to raw data");let{data:t}=e;if("horizontal"in n||"vertical"in n)e.data={...t,...qt(t,n)};else{let i=os(t,n.automatic);e.data={...t,...qt(t,i)};let s=e.filters?.find(o=>o.name===ms);s&&(s.value={...s.value,...i})}}function cs(e,n){let{horizontal:t,vertical:i}=n;if(t&&i)return["rr","ir","ri","ii"].every(s=>s in e.data);if(t)return["rr","ri"].every(s=>!(s in e.data));if(i){let{quad:s}=i;return s==="imag"?["ir","ii"].every(o=>o in e.data):["rr","ir"].every(o=>o in e.data)}return["rr","ir","ri","ii"].every(s=>s in e.data)}function xm(e,n){return{once:!0,reduce:n}}var Xt={};A(Xt,{DOMAIN_UPDATE_RULES:()=>Pm,apply:()=>Nm,id:()=>Sm,isApplicable:()=>Mm,name:()=>vm,reduce:()=>jm});var Sm="shift2DX",vm="Shift 2D X",Pm={updateXDomain:!0,updateYDomain:!1};function Nm(e,n){let{shift:t}=n,i={...e.data};for(let s in i)i[s].minX+=t,i[s].maxX+=t}function Mm(){return!0}function jm(e,n){let{shift:t=0}=e,{shift:i}=n;return{once:!0,reduce:{shift:t+i}}}var Lt={};A(Lt,{DOMAIN_UPDATE_RULES:()=>Am,apply:()=>wm,id:()=>Rm,isApplicable:()=>Im,name:()=>Fm,reduce:()=>Tm});var Rm="shift2DY",Fm="Shift 2D Y",Am={updateXDomain:!1,updateYDomain:!0};function wm(e,n){let{shift:t}=n,i={...e.data};for(let s in i)i[s].minY+=t,i[s].maxY+=t}function Im(){return!0}function Tm(e,n){let{shift:t=0}=e,{shift:i}=n;return{once:!0,reduce:{shift:t+i}}}var Wt={};A(Wt,{DOMAIN_UPDATE_RULES:()=>qm,apply:()=>Bm,id:()=>Em,isApplicable:()=>ds,name:()=>zm,reduce:()=>Xm});import{matrixMinMaxZ as km}from"ml-spectra-processing";var Em="symmetrizeCosyLike",zm="symmetrize COSY-like",qm={updateXDomain:!0,updateYDomain:!0};function Bm(e){if(!ds(e))throw new Error("symmetrization is only applicable to square matrices and FT data");let n={...e.data},t=Lm(n.rr.z),i=km(t);e.data={rr:{...n.rr,z:t,minZ:i.min,maxZ:i.max}},e.info.isComplex=!1}function ds(e){if(e.info.isFt&&"rr"in e.data){let n=e.data.rr.z;return n[0].length===n.length}return!1}function Xm(){return{once:!0,reduce:void 0}}var gs=Math.abs;function Lm(e){let n=e.length,t=e[0].length;for(let i=0;i<n;i++)for(let s=i;s<t;s++){let o=Math.min(gs(e[i][s]),gs(e[s][i]));e[i][s]=o,e[s][i]=o}return e}var Yt={};A(Yt,{DOMAIN_UPDATE_RULES:()=>Ym,apply:()=>Zm,id:()=>us,isApplicable:()=>Cs,name:()=>Wm,reduce:()=>_m});import{matrixMinMaxZ as fs}from"ml-spectra-processing";var us="zeroFillingDimension1",Wm="Zero filling on Dimension 1",Ym={updateXDomain:!0,updateYDomain:!0};function Zm(e,n={}){if(!Cs(e))throw new Error("Zero filling on dimension 1 is not applicable on this data");let{data:{re:t,im:i}}=e,{z:s}=t,o=i.z,a=s.length,r=s[0].length,l=[],m=[],{factor:c=2,nbPoints:g=2**Math.round(Math.log2(r*c))}=n,d=e.filters.find(v=>v.name===us);d&&(d.value={nbPoints:g});let f=e.filters.find(v=>v.name==="digitalFilter"&&v.flag),u=f?Math.floor(f.value.digitalFilterValue):0;for(let v=0;v<a;v++){let{re:x,im:D}=ie({re:s[v].slice(),im:o[v].slice()},{...n,pointsToShift:u});l.push(x),m.push(D)}let p=fs(l),C=fs(m),b={re:{...t,z:l,minZ:p.min,maxZ:p.max},im:{...i,z:m,minZ:C.min,maxZ:C.max}},{minX:y,maxX:H}=t,h=(H-y)/(r-1),O=y+h*g;b.re.maxX=O,b.im.maxX=O,Object.assign(e.data,b)}function Cs(e){return!!(e.info.isComplex&&e.info.isFid)}function _m(){return{once:!0,reduce:void 0}}var Zt={};A(Zt,{DOMAIN_UPDATE_RULES:()=>Jm,apply:()=>Vm,id:()=>ys,isApplicable:()=>hs,name:()=>Um,reduce:()=>$m});import{matrixCreateEmpty as ps,matrixMinMaxZ as bs}from"ml-spectra-processing";var ys="zeroFillingDimension2",Um="Zero filling on Dimension 2",Jm={updateXDomain:!0,updateYDomain:!0};function Vm(e,n={}){if(!hs(e))throw new Error("Zero filling on dimension 2 is not applicable on this data");let{data:{re:t,im:i}}=e,s=t.z,o=i.z,a=s.length,r=s[0].length,{factor:l=2,nbPoints:m=2**Math.round(Math.log2(a*l))}=n,c=e.filters.find(v=>v.name===ys);c&&(c.value={nbPoints:m});let g=e.filters.find(v=>v.name==="digitalFilter"&&v.flag),d=g?Math.floor(g.value.digitalFilterValue):0,f=ps({nbRows:m,nbColumns:r}),u=ps({nbRows:m,nbColumns:r});for(let v=0;v<r;v++){let{re:x,im:D}=ie({re:k(s,v),im:k(o,v)},{nbPoints:m,pointsToShift:d});E(f,x,v),E(u,D,v)}let p=bs(f),C=bs(u),b={re:{...t,z:f,minZ:p.min,maxZ:p.max},im:{...i,z:u,minZ:C.min,maxZ:C.max}},{minY:y,maxY:H}=t,h=(H-y)/(a-1),O=y+h*(m-1);b.re.maxY=O,b.im.maxY=O,Object.assign(e.data,b)}function hs(e){return!!(e.info.isComplex&&e.info.isFid)}function $m(){return{once:!0,reduce:void 0}}var Hs={zeroFillingDimension1:Yt,zeroFillingDimension2:Zt,apodizationDimension1:Pt,apodizationDimension2:Nt,phaseCorrectionTwoDimensions:Bt,baselineCorrectionTwoDimensions:Mt,digitalFilter2D:Ft,fftDimension1:wt,fftDimension2:It,blpDimension1:jt,blpDimension2:Rt,flpDimension1:Tt,flpDimension2:kt,symmetrizeCosyLike:Wt,shift2DX:Xt,shift2DY:Lt};var B={...Oe,...Hs};import{v4 as Gm}from"@lukeed/uuid";import{xyIntegration as Km}from"ml-spectra-processing";function re(e){let n=e?.filters?.find(t=>t.name===Oe.shiftX.id);return n?.flag?n.value.shift:0}function Qm(e,n,t){let{originalFrom:i,originalTo:s,from:o,to:a}=e;return n==="origin"?{originalFrom:o-t,originalTo:a-t,from:o,to:a}:{originalFrom:i,originalTo:s,from:i+t,to:s+t}}function Ds(e,n,t="origin"){let{x:i,re:s}=n.data,o=re(n);return e.map(a=>{let r=Qm(a,t,o),l=Km({x:i,y:s},{from:r.from,to:r.to});return{...a,id:a.id||Gm(),...r,absolute:l}})}function le(e,n,t=null){let i=0;for(let s of e)if(t?.(s)){let o=s[n];if(!o||typeof o!="number")continue;i+=Math.abs(o)}return i}var uC=[{label:"Signal",value:"signal"},{label:"Reference",value:"reference"},{label:"Solvent",value:"solvent"},{label:"Impurity",value:"impurity"},{label:"Standard",value:"standard"},{label:"P1",value:"p1"},{label:"P2",value:"p2"},{label:"P3",value:"p3"}],je=["signal"],me={signal:"signal",mixed:"mixed"};function Re(e){return je.includes(e.kind)}function Fe(e,n,t,i){return e.map(s=>({...s,...i(s)&&{[n]:s.absolute*t}}))}function Os(e,n=!1){let{values:t,options:i}=e.integrals,s=le(t,"absolute",Re),o=0;if(i?.sum){if(i.isSumConstant||n)o=s>0?i.sum/s:0;else if(t?.[0]){let a=t[0];o=(a.integral||i.sum)/a.absolute}}e.integrals.values=Fe(t,"integral",o,Re),!i?.isSumConstant&&!n&&(i.sum=le(e.integrals.values,"integral",Re))}function xs(e){e.integrals.values=Ds(e.integrals.values,e,"current"),Os(e,!0)}import{v4 as ec}from"@lukeed/uuid";function Ae(e){let{x:n}=e.data;return(n[n.length-1]-n[0])/1e4}function tc(e,n,t){for(let{x:i}of n.peaks?.values||[])if(Math.abs(e.x-i)<t)return!0;return!1}function _t(e,n,t){let{originalX:i=0,x:s}=e;return n==="origin"?{originalX:s-t,x:s}:{originalX:i,x:i+t}}function Ss(e,n,t={}){let{checkIsExisting:i=!0,shiftTarget:s="origin"}=t,o=re(n),a=Ae(n),r=[];for(let l of e){let m=_t(l,s,o);(!i||i&&!tc(l,n,a))&&r.push({...l,id:l?.id||ec(),...m})}return r}function vs(e){e.peaks.values=Ss(e.peaks.values,e,{checkIsExisting:!1,shiftTarget:"current"})}import{v4 as pe}from"@lukeed/uuid";import{xyIntegration as nc}from"ml-spectra-processing";var X=[{label:"singlet",value:"s",multiplicity:1,names:["br s","br. s"]},{label:"doublet",value:"d",multiplicity:2,names:["br d"]},{label:"triplet",value:"t",multiplicity:3,names:[]},{label:"quartet",value:"q",multiplicity:4,names:[]},{label:"quintet",value:"i",acs:"quint",multiplicity:5,names:["quint","qui","qnt","pentet","pnt","pent"]},{label:"sextet",value:"h",multiplicity:6,names:["x","sxt","sext","hexuplet","hex"]},{label:"septet",value:"p",acs:"sept",multiplicity:7,names:["sept","spt","heptet","hpt","hept"]},{label:"octet",value:"o",multiplicity:8,names:["oct"]},{label:"nonet",value:"n",multiplicity:9,names:["non"]},{label:"massive",value:"m",multiplicity:null,names:[]}];var Ut={};for(let{value:e,multiplicity:n,names:t}of X){n&&(Ut[e]=n-1);for(let i of t)n&&(Ut[i]=n-1)}var L=Ut;function Ps(e){let n=L[e];if(!n)throw new Error(`multiplicity pattern ${e} is not supported`);return we[n]}function Ie(e,n){let t=e.js,i="";if(t&&t.length>0)for(let s of t){let{multiplicity:o=""}=s;i+=n?.acsFormat?Ps(o):o}else e.delta?i="":i="m";return i}function Ns(e,n,t){for(let{from:i,to:s}of n.ranges?.values||[])if(Math.abs(e.from-i)<t&&Math.abs(e.to-s)<t)return!0}function ic(e,n,t){let{originalFrom:i,originalTo:s,from:o,to:a}=e;return n==="origin"?{originalFrom:o-t,originalTo:a-t,from:o,to:a}:{originalFrom:i,originalTo:s,from:(i||0)+t,to:(s||0)+t}}function sc(e,n,t){let{delta:i,originalDelta:s}=e;return n==="origin"?{originalDelta:i-t,delta:i}:{originalDelta:s,delta:(s||0)+t}}function oc(e){let{signals:n=[],integration:t=0,...i}=e,s=[];for(let o of n){let{multiplicity:a,...r}=o;s.push({id:pe(),js:[],multiplicity:a||Ie(o),...r})}return{id:pe(),integration:t,absolute:t||0,signals:s,...i}}function Ms(e,n,t={}){let{checkIsExisting:i=!0,shiftTarget:s="origin"}=t,{x:o,re:a}=n.data,r=re(n),l=Ae(n),m=e.map(oc);return i&&(m=m.filter(c=>i&&!Ns(c,n,l)||c.id==="new")),m.map(c=>{let g=ic(c,s,r),d=nc({x:o,y:a},{from:g.from,to:g.to}),f=c.signals.map(u=>{let{kind:p=null,id:C,peaks:b=[],...y}=u,H=b.map(h=>{let O=_t(h,s,r);return{id:h?.id||pe(),...h,...O}});return{kind:p||"signal",id:C||pe(),peaks:H,...y,...sc(u,s,r)}});return{...c,id:c.id||pe(),kind:f?.length&&f[0].kind||me.signal,...g,absolute:d,signals:f}})}var Fs={};A(Fs,{addDefaultSignal:()=>cc,checkRangeKind:()=>gc,checkSignalKinds:()=>Jt,getDiaIDs:()=>rc,getNbAtoms:()=>js,resetDiaIDs:()=>Rs,setNbAtoms:()=>lc,unlink:()=>mc});import{v4 as ac}from"@lukeed/uuid";import Te from"lodash.omit";function rc(e){return[].concat(e.diaIDs||[],e.signals?e.signals.flatMap(n=>n.diaIDs||[]):[])}function js(e,n){if(n===void 0){let t=0;if(e.signals)for(let i of e.signals)t+=i.nbAtoms||0;return t}return e.signals[n].nbAtoms||0}function lc(e,n){e.nbAtoms=js(e,n),e.nbAtoms===0&&delete e.nbAtoms}function Rs(e){e=Te(e,["diaIDs","nbAtoms"]),e.signals=e.signals.map(n=>Te(n,["diaIDs","nbAtoms"]))}function mc(e,n={}){let{unlinkType:t="both",signalIndex:i=-1}=n;switch(t){case"both":Rs(e);break;case"range":e=Te(e,["diaIDs","nbAtoms"]);break;case"signal":i!==-1&&(e.signals[i]=Te(e.signals[i],["diaIDs","nbAtoms"]));break;default:break}return e}function cc(e){e.signals.push({id:ac(),multiplicity:"m",kind:"signal",js:[],delta:(e.to+e.from)/2})}function gc(e){return e.kind===me.signal}function Jt(e,n){return!e.signals.some(t=>t.kind===void 0||!n.includes(t.kind))}function ke(e){return e.signals&&Jt(e,je)}function As(e,n=!1){let{values:t,options:i}=e.ranges,s=le(t,"absolute",ke),o=0;if(i?.sum){if(i.isSumConstant||n)o=s>0?i.sum/s:0;else if(t?.[0]){let a=t[0];o=(a.integration||i.sum)/a.absolute}}e.ranges.values=Fe(t,"integration",o,ke),!i?.isSumConstant&&!n&&(i.sum=le(e.ranges.values,"integration",ke))}function ws(e){e.ranges.values=Ms(e.ranges.values,e,{checkIsExisting:!1,shiftTarget:"current"}),As(e,!0)}import{v4 as Vt}from"@lukeed/uuid";function Is(e){let{data:n,info:t}=e,{minX:i,maxX:s,minY:o,maxY:a}=t.isFid?n.re:n.rr,r=Math.abs(s-i)/1e4,l=Math.abs(a-o)/1e4;return{x:r,y:l}}function Ts(e){let n={x:0,y:0};if(e?.filters)for(let t of e.filters)t.name===B.shift2DX.id&&(n.x=t?.flag?t.value.shift:0),t.name===B.shift2DY.id&&(n.y=t?.flag?t.value.shift:0);return n}function ks(e,n,t){let i=e.x||{from:0,to:0},s=e.y||{from:0,to:0};if(!n.zones?.values)return!1;for(let{x:o,y:a}of n.zones.values)if(Math.abs(i.from-o.from)<t.x&&Math.abs(i.to-o.to)<t.x&&Math.abs(s.from-a.from)<t.y&&Math.abs(s.to-a.to)<t.y)return!0;return!1}function dc(e,n,t){let{x:i,y:s}=e;return n==="origin"?{...e,x:{...i,originalDelta:i.delta-t.x},y:{...s,originalDelta:s.delta-t.y}}:{...e,x:{...i,delta:i.originalDelta+t.x},y:{...s,delta:s.originalDelta+t.y}}}function fc(e,n,t){let{x:i,y:s}=e;return n==="origin"?{x:{...i,originalFrom:i.from-t.x,originalTo:i.to-t.x},y:{...s,originalFrom:s.from-t.y,originalTo:s.to-t.y}}:{x:{...i,from:(i?.originalFrom||0)+t.x,to:(i?.originalTo||0)+t.x},y:{...s,from:(s?.originalFrom||0)+t.y,to:(s?.originalTo||0)+t.y}}}function uc(e,n,t){let{x:i,y:s,originalX:o=0,originalY:a=0}=e;return n==="origin"?{...e,originalX:i-t.x,originalY:s-t.y}:{...e,x:o+t.x,y:a+t.y}}function Es(e,n,t={}){let{checkIsExisting:i=!0,shiftTarget:s="origin"}=t,o=Ts(n),a=Is(n),r=e;return i&&(r=e.filter(l=>!ks(l,n,a))),r.map(l=>{l.x=l.x||{from:0,to:0},l.y=l.y||{from:0,to:0};let m=l.signals.map(c=>{let{id:g,kind:d}=c,f;return c?.peaks&&(f=(c?.peaks||[]).map(u=>{let p=uc(u,s,o);return{...u,...p,id:u?.id||Vt()}})),{...dc(c,s,o),peaks:f,id:g||Vt(),kind:d||"signal"}});return{...l,id:l.id||Vt(),...fc(l,s,o),signals:m,kind:l.kind||me.signal}})}function zs(e){e.zones.values=Es(e.zones.values,e,{checkIsExisting:!1,shiftTarget:"current"})}function qs(e){e.data=e.info.dimension===1?hn(e.originalData):Dn(e.originalData);let{originalInfo:n}=e;n&&(e.info={...n})}function Kt(e){e.info.dimension===1?(vs(e),ws(e),xs(e)):e.info.dimension===2&&zs(e)}function pc(e,n=[],t={}){let{forceReapply:i=!1,filterIndex:s}=t,o=!1;for(let a of n){let r={name:a.name,label:B[a.name].name,value:a.value},l=Bs(e,a.name),m="isDeleteAllow"in a?a.isDeleteAllow:!0;if(l){let c=B[a.name].reduce(l.value,r.value);c.once?(o||(o=!0),c.reduce!=null&&c.reduce!==void 0&&hc(e,l.id,c.reduce)):Gt(e,r,{isDeleteAllow:m,filterIndex:s})}else Gt(e,r,{isDeleteAllow:m,filterIndex:s})}if(i)$t(e);else if(o)n.length===1&&bc(e,n[0].name)?B[n[0].name].apply(e,n[0].value):$t(e);else for(let a of n)B[a.name].apply(e,a.value);Kt(e)}function bc(e,n){let t=e.filters.findIndex(i=>i.name===n);return e.filters.length===t+1}function Bs(e,n){return e.filters.find(t=>t.name===n)}function $t(e,n){let t=n||e.filters;Xs(e,null,null,t)}function Xs(e,n,t,i){e.filters=e.filters.slice(0),n&&(e.filters=e.filters.map(o=>({...o,flag:o.id===n?t:o.flag}))),qs(e);let s=i||e.filters;for(let o=0;o<s.length;o++){let a=e.filters[o];if(delete a.error,a.flag)try{B[a.name].apply(e,a.value)}catch(r){e.filters[o]={...a,error:r.message}}}Kt(e)}function yc(e,n){let t=e.filters.find(i=>i.id===n);if(e.filters=e.filters.slice(0).filter(i=>n?i.id!==n:!i.isDeleteAllow),!(t&&t.flag===!1)){qs(e);for(let i=0;i<e.filters.length;i++){let s=e.filters[i];if(delete s.error,!s.flag)continue;let{name:o,value:a}=s;try{B[o].apply(e,a)}catch(r){e.filters[i]={...s,error:r.message}}}Kt(e)}}function Gt(e,n,t={}){let{filterIndex:i,isDeleteAllow:s=!0}=t,o=Cc(),a={...n,id:o,flag:!0,isDeleteAllow:s};typeof i=="number"&&i!==-1?e.filters=[...e.filters.slice(0,i+1),a,...e.filters.slice(i+1)]:e.filters.push(a)}function hc(e,n,t){let i=e.filters.findIndex(s=>s.id===n);e.filters[i]={...e.filters[i],value:t}}export*from"gyromagnetic-ratio";var Hc={cdcl3:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"ds",shift:7.26}],h2o:[{proton:"H2O",coupling:0,multiplicity:"bs",shift:1.56}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.1}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.17}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.1}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.36}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.28}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.19},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.22}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.98},{proton:"OHc",coupling:0,multiplicity:"s",shift:5.01},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.27},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.43}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.26}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.43}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.73}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.3}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.21},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.48}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.65},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.57},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.39}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.4},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.55}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.09},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.02},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.94}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.02},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.96},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.88}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.62}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.71}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.25},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.72},{proton:"OH",coupling:5,multiplicity:"s,t",shift:1.32}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.05},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.12},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.26}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.14},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.46},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.06}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.76}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.86},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.26}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.26}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.65}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.49},{proton:"OH",coupling:0,multiplicity:"s",shift:1.09}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.33}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:7},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.22},{proton:"CH",coupling:6,multiplicity:"sep",shift:4.04}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.62},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.29},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.68}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.07}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.85},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.76}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.36},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.17},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.25}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.03},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.53}]},"(cd3)2co":{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:2.05}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:2.84}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.09}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.05}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.36}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.18}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.13},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.13}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.96},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.22},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.41}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.02}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.43}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.87}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.63}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.11},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.41}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.56},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.47},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.28}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.46}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.83}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.96},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.94},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.78}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.52}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.59}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.57},{proton:"OH",coupling:5,multiplicity:"s,t",shift:3.39}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.05},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.2}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.45},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.96}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.28}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.87},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.29}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.28}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.59}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.31},{proton:"OH",coupling:0,multiplicity:"s",shift:3.12}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.43}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.1},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.9}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.58},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.35},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.76}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.13}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.79},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.63}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.32},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.5},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.5}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.45}]},dmso:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"quint",shift:2.5}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:3.33}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.91}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.09}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.07}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.37}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.11},{proton:"OHc",coupling:0,multiplicity:"s",shift:4.19}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.11},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.08}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.87},{proton:"OHc",coupling:0,multiplicity:"s",shift:6.65},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.18},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.36}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.32}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.4}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.9}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.76}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.09},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.38}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.51},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.38},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.24}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.24},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.43}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.96},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.94},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.78}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.95},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.89},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.73}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.54}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.57}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.06},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.44},{proton:"OH",coupling:5,multiplicity:"s,t",shift:4.63}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.99},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.03},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.17}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.43},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.91}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.34}],"grease^f":[],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.86},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.25}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.53}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.16},{proton:"OH",coupling:0,multiplicity:"s",shift:4.01}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.42}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.04},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.78}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.58},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.39},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.79}],silicone_greasei:[],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.76},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.6}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.3},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.18},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.25}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.93},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.43}]},c6d6:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:7.16}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:.4}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.15}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.05},{proton:"OHc",coupling:0,multiplicity:"s",shift:1.55}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.07},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.04}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:7.05},{proton:"OHc",coupling:0,multiplicity:"s",shift:4.79},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.24},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.38}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:6.15}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.4}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:2.9}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:4.27}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.11},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.26}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.46},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.34},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.11}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.12},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.33}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.6},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.57},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.05}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.63},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.36},{proton:"CH3",coupling:0,multiplicity:"s",shift:1.86}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.68}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.35}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.34}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.65},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:3.89},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.92}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.58},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:1.81},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.85}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.41}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.92},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.36}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.24}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.4}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.07}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.94}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.86},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.23}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:.95},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.67}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.53},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:6.66},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:6.98}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.29}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.4},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.57}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.11},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.02},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.13}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.4}]},cd3cn:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:1.94}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:2.13}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.08}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.37}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.16},{proton:"OHc",coupling:0,multiplicity:"s",shift:2.18}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.14},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.13}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.97},{proton:"OHc",coupling:0,multiplicity:"s",shift:5.2},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.22},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.39}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.58}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.44}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.81}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.44}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.42}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.53},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.45},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.29}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.45}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.96},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.83}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.92},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.89},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.77}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.5}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.6}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.54},{proton:"OH",coupling:5,multiplicity:"s,t",shift:2.47}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.06},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.2}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.06},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.43},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.96}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.51}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.86},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.27}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.28}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.57}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"OH",coupling:0,multiplicity:"s",shift:2.16}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.31}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.87},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.09},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.87}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.57},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.33},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.73}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.08}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.8},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.64}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.33},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.2},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.2}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.45}]},cd3od:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:3.31}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:4.87}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.99}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.15}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.03}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.33}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.4}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.15},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.2}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.92},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.21},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.4}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.9}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.45}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.78}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.49}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.18},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.49}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.61},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.58},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.35}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.35},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.52}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.31},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.92}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.97},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.99},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.86}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.65}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.66}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.19},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.6}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.01},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.09},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.24}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.12},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.5},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.01}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.59}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.88},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.29}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.9},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.64}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.34}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.34}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.5},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.92}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.53},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.44},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.85}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.1}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.87},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.71}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.32},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.16},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.16}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.05},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.58}]},d2o:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:4.79}],h2o:[],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.08}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.22}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.06}],benzene:[],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.24}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.21},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.22}],bhtb:[],chloroform:[],cyclohexane:[],"1,2-dichloroethane":[],dichloromethane:[],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.17},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.56}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.67},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.61},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.37}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.37},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.6}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.08},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.06},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.9}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.92},{proton:"CH3",coupling:0,multiplicity:"s",shift:3.01},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.85}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.71}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.75}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.17},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.65}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.14},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.24}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.19},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:3.18},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.26}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.65}],"grease^f":[],"n-hexane":[],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.61}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.34}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.4}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.9}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.17},{proton:"CH",coupling:6,multiplicity:"sep",shift:4.02}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.52},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.45},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.87}],silicone_greasei:[],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.88},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.74}],toluene:[],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.99},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.57}]}},Ws=Hc;X.sort((e,n)=>e.multiplicity!==null&&n.multiplicity!==null?e.multiplicity-n.multiplicity:Number.MAX_SAFE_INTEGER);var Qt=X.map(e=>e.value),we=X.map(e=>e.acs||e.value);var Dc=["solvent","h2o","tms"];function Ys(e,n={}){let{error:t=.025,remove:i=!1}=n;if(n.solvent){let{solvent:s}=n;s==="(cd3)2so"&&(s="dmso"),s==="meod"&&(s="cd3od");let o=Ws[s];for(let a of Dc){let r=o[a];Oc(e,r,{error:t,remove:i,name:a})}}return e}function Oc(e,n,t){let{name:i,error:s,remove:o}=t,a,r,l,m=n.length;for(;m--;)for(a=e.length;a--;)r=s+e[a].width,l=Math.abs(n[m].shift-e[a].x),l<r&&(o?e.splice(a,1):e[a].kind=i)}import{generateSpectrum as Pc}from"spectrum-generator";function Zs(e,n){return n in e}var{parse:xc,stringify:Sc}=JSON;function Ee(e,n){let{frequency:t,convertTo:i,output:s=xc(Sc(e))}=n,o=vc(i,t);for(let a of s)if(a.width=o(a.width),Zs(a,"shape")){let r=a.shape;r.fwhm&&(r.fwhm=o(r.fwhm))}return s}function vc(e,n){switch(e){case"ppm":return t=>t/n;case"hz":return t=>t*n;default:throw new Error(`Does not support convert to ${e}`)}}function ze(e,n){return Ee(e,{...n,convertTo:"ppm"})}function _s(e,n){let{frequency:t,nbPoints:i=1024,shape:s}=n;if(!t)throw new Error("frequency is mandatory");let o=ze(e,{frequency:t});return Pc(o,{generator:{...Nc(o,n),nbPoints:i,shape:s}})}function Nc(e,n){if("to"in n&&"from"in n)return{from:n.from,to:n.to};e.sort((a,r)=>a.x-r.x);let t=e[0],i=e[e.length-1],{from:s=t.x-t.width*2/n.frequency,to:o=i.x+i.width*2/n.frequency}=n;return{from:s,to:o}}import{addMissingShape as Mc}from"ml-gsd";import{getShape1D as jc}from"ml-peak-shape-generator";function Vp(e,n){let t=Mc([e])[0],i=jc(t.shape).getFactor(),{from:s=t.x-e.width*i/n.frequency,to:o=t.x+e.width*i/n.frequency}=n;return _s([e],{...n,from:s,to:o})}import{v4 as P0}from"@lukeed/uuid";import{TopicMolecule as $c}from"openchemlib-utils";import{v4 as en}from"@lukeed/uuid";import{agnes as Ic}from"ml-hclust";import{Matrix as Tc}from"ml-matrix";import{Molecule as Js}from"openchemlib/full";import{v4 as Rc}from"@lukeed/uuid";var{parse:Fc,stringify:Ac}=JSON;function qe(e,n={}){let t=n.output||Fc(Ac(e));for(let i of t)i.id=Rc();return t}var wc={h:"1H",c:"13C"};function Us(e){return Object.values(e).map(n=>wc[n.toLowerCase()])}function kc(e){if(!e.from||!e.to)throw new Error("options from and to are mandatory")}async function ce(e,n){kc(n);let{from:t,to:i,minLength:s=0,maxLength:o,predictions:a,joinDistance:r={H:.05,C:.5},includeDiagonal:l=!1}=n,m=Ec(e,{fromLabel:t,toLabel:i,minLength:s,maxLength:o}),c=e.getGroupedDiastereotopicAtomIDs()||[],g=[];for(let H of c||[])g.push({...H,pathInfo:JSON.parse(JSON.stringify(m[H.atoms[0]]))});let d=a[i],f=a[t];if(!f||!d)throw new Error("predictions are not availaible");let u={x:f,y:d},p={x:{},y:{}};for(let H in p)for(let h of u[H].joinedSignals){if(!h.diaIDs)throw new Error("Signal has not diaIDs");p[H][h.diaIDs[0]]=h}let C={};for(let H of g){let h=H.pathInfo;if(h.paths.length<1||!p.x[h.oclID])continue;let O=h.paths;for(let v of O){if(!p.y[m[v.to].oclID])continue;let x={x:h,y:m[v.to]},D=`${x.x.oclID}-${x.y.oclID}`;if(D===`${h.oclID}-${h.oclID}`||C[D])continue;let S={id:en(),z:100},P={id:en(),x:{},y:{}};for(let M in x){let N=x[M].oclID;S[M]=p[M][N].delta,P[M].delta=p[M][N].delta,P[M].diaIDs=[N],P[M].atoms=p[M][N].atoms}P.peaks=[S],C[D]=P}}l&&qc(C,{paths:m,signalsByDiaID:p});let b=Object.values(C),y=Bc(b,{joinDistance:r,from:t,to:i});return{nuclei:Us({from:t,to:i}),joinedSignals:b,signals:zc(b),zones:y}}function Ec(e,n){let{fromLabel:t,toLabel:i,minLength:s,maxLength:o}=n,a=e.diaIDs,r=e.moleculeWithH,l=e.distanceMatrix,m=Js.getAtomicNoFromLabel(t),c=Js.getAtomicNoFromLabel(i),g=[];for(let d=0;d<r.getAllAtoms();d++){let f={oclID:a[d],paths:[]};for(let u=0;u<r.getAllAtoms();u++){if(d===u||r.getAtomicNo(u)!==c||r.getAtomicNo(d)!==m)continue;let p=l[d][u];p>=s&&p<=o&&f.paths.push({from:d,to:u})}g.push(f)}return g}function zc(e){let n=[];for(let t of e)for(let i of t.x.atoms||[])for(let s of t.y.atoms||[]){let o=JSON.parse(JSON.stringify(t));o.x.atoms=[i],o.y.atoms=[s],n.push(o)}return qe(n)}function qc(e,n){let{paths:t=[],signalsByDiaID:i}=n;for(let s of t){if(s.paths.length<1)continue;let o=s.oclID;if(!i.x[o]||e[`${o}-${o}`])continue;let a={x:{},y:{}},r={z:1};for(let l of["x","y"])r[l]=i[l][o].delta,a[l].delta=i[l][o].delta,a[l].diaIDs=[o],a[l].atoms=i[l][o].atoms;a.peaks=[r],e[`${s.oclID}-${s.oclID}`]=a}}function Bc(e,n){if(e.length<1)return[];let{joinDistance:t,from:i,to:s}=n,o=new Tc(e.map(u=>[u.x.delta,u.y.delta])),a=o.minColumn(0),r=o.maxColumn(0),l=o.minColumn(1),m=o.maxColumn(1);o.mulColumn(0,1/(r-a)),o.mulColumn(1,1/(m-l));let c=Math.sqrt((t[i]/(r-a))**2+(t[s]/(m-l))**2),g=Ic(o.to2DArray(),{method:"centroid"}),d=Vs([g],c),f=[];for(let u of d){let p=[];u.isLeaf&&p.push(e[u.index]);for(let C of u.children)for(let b of C.indices())p.push(e[b]);f.push({id:en(),...Xc(p,{joinDistance:t,from:i,to:s}),signals:p})}return f}function Xc(e,n){let{joinDistance:t,from:i,to:s}=n,o=Number.MAX_SAFE_INTEGER,a=Number.MAX_SAFE_INTEGER,r=Number.MIN_SAFE_INTEGER,l=Number.MIN_SAFE_INTEGER;for(let m of e)m.x.delta<o&&(o=m.x.delta),m.x.delta>r&&(r=m.x.delta),m.y.delta<a&&(a=m.y.delta),m.y.delta>l&&(l=m.y.delta);return{x:{from:o-t[i],to:r+t[i]},y:{from:a-t[s],to:l+t[s]}}}function Vs(e,n){let t=e.length;for(let i=0;i<e.length;i++){let s=e[i];s.height>n&&(e.push(...s.children),e.splice(i--,1))}return e.length<t?Vs(e,n):e}async function $s(e,n){let{minLength:t=2,maxLength:i=3,joinDistance:s={H:.05,C:.5},includeDiagonal:o=!0}=n;return ce(e,{...n,from:"H",to:"H",minLength:t,maxLength:i,joinDistance:s,includeDiagonal:o})}import{v4 as _c}from"@lukeed/uuid";import{v4 as Wc}from"@lukeed/uuid";function Be(e,n={}){let{nucleus:t="1H",frequency:i=400}=n,{tolerance:s=Lc(t)/i}=n,o=0,{js:a=[],multiplicity:r}=e;if(a.length>0)for(let l of a){let{coupling:m,multiplicity:c="d"}=l;o+=L[c]*m/i}else r==="m"?o=16/i:(r==="b"||r==="br s")&&(o=7/i);return o=s+o/2,{from:e.delta-o,to:e.delta+o}}function Lc(e){switch(e.toUpperCase()){case"1H":return 1.5;case"13C":return 3;default:return 2}}function Yc(e){for(let n of e)if(!n.nbAtoms)throw new Error("nbAtoms is mandatory")}function Gs(e,n={}){Yc(e);let{tolerance:t=.05,frequency:i=400}=n,s=e.map(r=>({original:r}));s.forEach(r=>{let l=Be(r.original,{frequency:i,tolerance:t});r.from=l.from,r.to=l.to}),s=s.sort((r,l)=>r.from-l.from);let o=[],a={};for(let r of s)a.from===void 0||r.from>a.to?(a={id:Wc(),from:r.from,to:r.to,integration:r.original.nbAtoms,signals:[r.original]},o.push(a)):(a.integration+=r.original.nbAtoms,r.to>a.to&&(a.to=r.to),a.signals.push(r.original));return o}function Ks(e,n){async function t(i){let s=await fetch(n,{headers:{accept:"application/json","content-type":"application/json"},method:"POST",body:JSON.stringify({molfile:i.toMolfile({version:3})})});if(s.status!==200){let a=await s.text();throw new Error(`${s.statusText}: ${a}`)}let o=(await s.json()).data;return{nucleus:o.nucleus,joinedSignals:o.joinedSignals??[],signals:o.signals??[],ranges:o.ranges??[]}}return Object.defineProperty(t,"name",{value:`default${e[0].toUpperCase()}${e.slice(1)}Predictor`}),t}var Qs=Ks("proton","https://nmr-prediction.service.zakodium.com/v1/predict/proton"),eo=Ks("carbon","https://nmr-prediction.service.zakodium.com/v1/predict/carbon");async function Xe(e,n,t){if(typeof t=="function"){let s=await t(e.idCode);if(s)return s}let i=await n(e);return typeof t=="function"&&await t(e.idCode,i),i}function to(e,n,t){let{maxSphereSize:i,atomLabel:s}=t,o=[];for(let a=0;a<e.length;a++){let r=e[a];if(s&&r.atomLabel!==s)continue;let l,m=null;for(let f=i;f>=0;f--)if(n[f]?.[r.hoses[f]]){l=n[f][r.hoses[f]],m=f;break}let{delta:c,statistics:g}=Zc(l),d={diaIDs:[r.idCode],delta:c,atoms:[a],nbAtoms:1,level:m};g&&(d.statistics=g),o.push(d)}return o}function Zc(e){let n=null;return typeof e=="number"?(n=e,{delta:n}):e?Array.isArray(e)?(n=e[0],{delta:n}):(n=e.median,{delta:n,statistics:e}):{delta:null}}function Uc(e){if(!e.atoms)throw new Error("There is not atoms");if(!e.diaIDs)throw new Error("There is not diaIDs");if(!e.nbAtoms)throw new Error("There is not nbAtoms")}async function no(e,n={}){let{database:t,predictor:i=eo,cache:s}=n;if(e.molecule.getAllAtoms()===0)return{nucleus:"13C",joinedSignals:[],signals:[],ranges:[]};if(!t)return Xe(e,i,s);let o=t.length-1,{maxSphereSize:a=o}=n;a>o&&(a=o);let r=e.hoseCodes,l=e.diaIDsAndInfo.map((d,f)=>({...d,hoses:r[f]})),m=to(l,t,{maxSphereSize:a,atomLabel:"C"}),c=Jc(m),g=Vc(c);return{nucleus:"13C",joinedSignals:g,signals:c,ranges:Gs(g)}}function Jc(e){let n=[];for(let t of e){let{nbAtoms:i,atoms:s,delta:o,diaIDs:a,statistics:r}=t,l={id:_c(),delta:o??NaN,atoms:s,diaIDs:a,multiplicity:"s",nbAtoms:i,statistics:r,js:[]};n.push(l)}return n}function Vc(e){let n={};for(let t of e){Uc(t);let i=t.diaIDs[0];n[i]?(n[i].nbAtoms+=t.nbAtoms,n[i].atoms.push(...t.atoms)):n[i]=JSON.parse(JSON.stringify(t))}return qe(Object.values(n))}async function io(e,n){let{minLength:t=2,maxLength:i=3,joinDistance:s={H:.05,C:.5}}=n;return ce(e,{...n,from:"H",to:"C",minLength:t,maxLength:i,joinDistance:s})}async function so(e,n){let{minLength:t=1,maxLength:i=1,joinDistance:s={H:.05,C:.5}}=n;return ce(e,{...n,from:"H",to:"C",minLength:t,maxLength:i,joinDistance:s})}async function oo(e,n={}){if(e.molecule.getAllAtoms()===0)return{nucleus:"1H",joinedSignals:[],signals:[],ranges:[]};let{predictor:t=Qs,cache:i}=n;return Xe(e,t,i)}function tn(e,n){if(e in n)return!0;let t="hsqc"in n||"hmbc"in n;return e==="C"?t:e==="H"?t||"cosy"in n:!1}var Gc={cosy:{predictor:$s,required:["H"],message:"Proton prediction is missing so COSY could not be generated."},hsqc:{predictor:so,required:["H","C"],message:"Carbon and / or proton prediction is missing so HSQC could not be generated."},hmbc:{predictor:io,required:["H","C"],message:"Carbon and / or proton prediction is missing so HMBC could not be generated."}};async function _(e,n={}){let{logger:t,joinDistance:i={H:.05,C:.5},predictOptions:s={H:{},C:{},hsqc:{},hmbc:{},cosy:{}}}=n,o=new $c(e),a=tn("H",s)?await oo(o,{...s?.H}):void 0,r=tn("C",s)?await no(o,s?.C):void 0,l={},m=o.diaIDs,c={};ao(a,m)&&(c.H=a,"H"in s&&(l.proton=a)),ao(r,m)&&(c.C=r,"C"in s&&(l.carbon=r));for(let g in s){if(g==="H"||g==="C")continue;let{predictor:d,required:f,message:u}=Gc[g];f.every(p=>p in c)?l[g]=await d(o,{predictions:c,joinDistance:i,...s[g]}):t&&t.warn(u)}return{diaIDs:o.diaIDs,hoses:o.hoseCodes,distanceMatrix:o.distanceMatrix,moleculeWithHydrogens:o.moleculeWithH,groupedDiaIDs:o.getGroupedDiastereotopicAtomIDs()||[],molfile:o.toMolfile(),molfileWithH:o.toMolfileWithH(),spectra:l}}function ao(e,n=[]){if(!e||e.ranges.length===0)return!1;let{signals:t}=e;for(let i of t)if(!i.diaIDs?.every(o=>n.includes(o)))return!1;return!0}import{generateSpectrum2D as Kc}from"spectrum-generator";function ro(e,n={}){let{from:t=-1,to:i=12,nbPoints:s=512,factor:o=3}=n,{width:a=.02}=n,r=e.reduce((l,{x:m,y:c})=>(l.x.push(m.delta),l.y.push(c.delta),l.z.push(1e6),l),{x:[],y:[],z:[]});return a=Le(a),Kc(Qc(r),{generator:{from:Le(t),to:Le(i),nbPoints:Le(s)},peaks:{width:a,factor:o}})}function Le(e){return typeof e!="object"?{x:e,y:e}:{...e}}function Qc(e){let n=JSON.parse(JSON.stringify(e));for(let t=0;t<n.x.length;t++)for(let i=t+1;i<n.x.length;i++)n.x[t]===n.x[i]&&n.y[t]===n.y[i]&&(n.z[t]+=n.z[i],n.x.splice(i,1),n.y.splice(i,1),n.z.splice(i,1),i--);return n}import{xRescale as C0,xIsMonotonic as p0,xSequentialFillFromTo as b0}from"ml-spectra-processing";import{Matrix as n0}from"ml-matrix";import{Matrix as nn}from"ml-matrix";import e0 from"ml-simple-clustering";function U(e){let{couplingConstants:n,connectivity:t}=e,i=nn.checkMatrix(n),s=t?nn.checkMatrix(t):t0(i),{levels:o=new Array(s.rows).fill(2),clusters:a=e0(s.to2DArray(),{out:"indexes"})}=e;return{...e,levels:o,clusters:a,connectivity:s,couplingConstants:i}}function t0(e){let n=nn.ones(e.rows,e.rows);for(let t=0;t<e.rows;t++)for(let i=t;i<e.columns;i++)e.get(t,i)===0&&(n.set(t,i,0),n.set(i,t,0));return n}function i0(e){for(let n of e){if(!n.js)throw new Error("there is not js");if(!n.atoms)throw new Error("there is not atoms");for(let t of n.js)if(!t.atoms)throw new Error("there is not atoms")}}function J(e){i0(e);let n=e.length,t=new Array(n),i=n0.zeros(n,n),s={};for(let o=0;o<n;o++){t[o]=e[o].delta;let a=e[o].atoms[0];s[a]=o}for(let o=0;o<n;o++){let{atoms:a,js:r}=e[o],l=a[0];for(let m of r){let{coupling:c,atoms:g}=m,d=g[0];i.set(s[l],s[d],c),i.set(s[d],s[l],c)}}return U({couplingConstants:i,chemicalShifts:t})}import{generateSpectrum as c0}from"spectrum-generator";import a0 from"binary-search";import{Matrix as r0,EVD as l0}from"ml-matrix";import{SparseMatrix as W}from"ml-sparse-matrix";import{SparseMatrix as s0}from"ml-sparse-matrix";function lo(e){let n=(e-1)/2,t=new Array(e),i=new Array(e);for(let m=0;m<e;m++)t[m]=e-1-m-n,i[m]=Math.sqrt(n*(n+1)-t[m]*(t[m]+1));let s=sn(i,1,e,e);for(let m=0;m<e;m++)i[m]=Math.sqrt(n*(n+1)-t[m]*(t[m]-1));let o=sn(i,-1,e,e),a=s.clone().add(o).mul(.5),r=o.clone().mul(-1).add(s).mul(-.5),l=sn(t,0,e,e);return{x:a,y:r,z:l,m:o,p:s}}function sn(e,n,t,i){let s=new s0(t,i,{initialCapacity:20});for(let o=0;o<e.length;o++)o-n>=0&&o-n<t&&o<i&&s.set(o-n,o,e[o]);return s}var o0=lo(2);function be(e){return e===2?o0:lo(e)}var We=.01;function V(e,n={}){let{lineWidth:t=1,maxClusterSize:i=8,frequency:s=400}=n,o=U(e),a=o.chemicalShifts.slice();for(let m=0;m<a.length;m++)a[m]=a[m]*s;let r=o.levels,l=[];for(let m of o.clusters){let c=m.map(C=>C<0?-C-1:C),g=1,d=0,f=[],u=[];if(m.length>i){let C=0;for(;m[C++]<0;);C=m[C-1],f.push(-a[C]);for(let b=0;b<m.length;b++)if(m[b]<0){let y=o.couplingConstants.get(C,c[b])/2,H=f.length;for(let h=0;h<H;h++)f.push(f[h]+y),f[h]-=y}f.sort((b,y)=>b-y),d=f.length,g=1;for(let b=0;b<d;b++)u.push(1)}else{let C=m0(a,o.couplingConstants,r,o.connectivity,c),b=C.rows,y=new l0(C),H=y.eigenvectorMatrix,h=y.realEigenvalues,O=new W(b,b),v=m.length;g=0;for(let N=0;N<v;N++){let R=be(r[c[N]]),F=1;for(let T=0;T<N;T++)F*=r[c[T]];let j=W.eye(F);F=1;for(let T=N+1;T<v;T++)F*=r[c[T]];let w=W.eye(F),I=j.kroneckerProduct(R.m).kroneckerProduct(w);m[N]>=0?(O.add(I.mul(m[N]+1)),g++):O.add(I.mul(m[N]))}let x=r0.zeros(b,b);O.forEachNonZero((N,R,F)=>{if(F>0)for(let j=0;j<H.columns;j++){let w=H.get(R,j);w!==0&&x.set(N,j,x.get(N,j)+w)}return F});let D=x.clone();O.forEachNonZero((N,R,F)=>{if(F<0)for(let j=0;j<H.columns;j++){let w=H.get(R,j);w!==0&&D.set(N,j,D.get(N,j)+w)}return F});let S=H.transpose();x=S.mmul(x);let P=new W(x.to2DArray(),{threshold:We});mo(P,We),D=S.mmul(D);let M=new W(D.to2DArray(),{threshold:We});M.forEachNonZero((N,R,F)=>F),mo(M,We),M.forEachNonZero((N,R,F)=>{let j=x.get(N,R);j=Math.min(Math.abs(j),Math.abs(F)),j*=j,d+=j;let w=h[N]-h[R],I=a0(f,w,(T,Y)=>T-Y);I<0?(f.splice(-1-I,0,w),u.splice(-1-I,0,j)):u[I]+=j})}let p=f.length;if(p>0){g/=d;let C=t/64,b=f[0],y=u[0],H=1;for(let h=1;h<p;h++)Math.abs(f[h]-b/H)<C?(y+=u[h],b+=f[h],H++):(l.push({x:-b/H/s,y:y*g}),b=f[h],y=u[h],H=1);l.push({x:-b/H/s,y:y*g})}}return l.filter(m=>m.x<1e3)}function mo(e,n){e.forEachNonZero((t,i,s)=>Math.abs(s)<=n?0:s)}function m0(e,n,t,i,s){let o=1;for(let r of s)o*=t[r];let a=new W(o,o);for(let r=0;r<s.length;r++){let l=s[r],m=be(t[l]),c=1;for(let p=0;p<r;p++)c*=t[s[p]];let g=W.eye(c);c=1;for(let p=r+1;p<s.length;p++)c*=t[s[p]];let d=W.eye(c),f=e[l],u=g.kroneckerProduct(m.z).kroneckerProduct(d);a.add(u.mul(f));for(let p=0;p<s.length;p++){let C=s[p];if(i.get(l,C)===1){let b=be(t[C]),y=1;for(let v=0;v<p;v++)y*=t[s[v]];let H=W.eye(y);y=1;for(let v=p+1;v<s.length;v++)y*=t[s[v]];let h=W.eye(y),O=g.kroneckerProduct(m.x).kroneckerProduct(d).mmul(H.kroneckerProduct(b.x).kroneckerProduct(h));O.add(g.kroneckerProduct(m.y).kroneckerProduct(d).mul(-1).mmul(H.kroneckerProduct(b.y).kroneckerProduct(h))),O.add(g.kroneckerProduct(m.z).kroneckerProduct(d).mmul(H.kroneckerProduct(b.z).kroneckerProduct(h))),a.add(O.mul(n.get(l,C)/2))}}}return a}function co(e,n={}){let{lineWidth:t=1,frequency:i=400,from:s=0,to:o=10,nbPoints:a=1024,shape:r={kind:"gaussian"}}=n,l=U(e),m=t/i,c=V(l,n);return c0(c,{generator:{from:s,to:o,nbPoints:a},peakOptions:{shape:r,width:m}})}import{agnes as g0}from"ml-hclust";import{Matrix as d0}from"ml-matrix";function $(e,n={}){let t=U(e),{chemicalShifts:i,couplingConstants:s,connectivity:o}=t,{frequency:a=400,maxClusterSize:r=8}=n,l=f0(i,s,a),m=g0(l,{method:"single",isDistanceMatrix:!0}),c=[],g=i.length;on(m,c,{maxClusterSize:r,force:!1,nSpins:g,connectivity:o});let d=u0(c,r),f=d.length,u=new Array(f);for(let p=0;p<f;p++){u[p]=[];for(let C=0;C<g;C++){let b=d[p][C];b!==0&&u[p].push(b<0?-(C+1):C)}}return u}function on(e,n,t){let{maxClusterSize:i,force:s,nSpins:o,connectivity:a}=t;if(!s&&e.size<=i)n.push(go(e.indices(),o));else for(let r of e.children)if(r.size<=i){let l=go(r.indices(),o),m=0;for(let c=0;c<o;c++)if(l[c]===1){for(let g=0;g<o;g++)a.get(c,g)===1&&l[g]===0&&(l[g]=-1,m++);m++}m<=i?n.push(l):r.index<0?on(r,n,{maxClusterSize:i,force:!0,nSpins:o,connectivity:a}):(l[r.index]=2,n.push(l))}else on(r,n,{maxClusterSize:i,force:!1,nSpins:o,connectivity:a})}function f0(e,n,t){let i=n.rows,s=n.columns,o=d0.zeros(i,i);for(let a=0;a<i;a++)for(let r=a;r<s;r++){let l=n.get(a,r);if(e[a]-e[r]!==0){let m=1-Math.abs(l/((e[a]-e[r])*t));o.set(a,r,m),o.set(r,a,m)}else a===r||l!==0||(o.set(a,r,1),o.set(r,a,1))}return o.to2DArray()}function u0(e,n){for(let t=e.length-1;t>=0;t--){let i=e[t],s=i.length,o=0;for(;o<s&&i[o++]!==-1;);if(!(o>=s))for(let a=e.length-1;a>=t+1;a--){let r=e[a],l=0,m=0;for(let c=0;c<s;c++)i[c]*r[c]===-1&&m++,(i[c]!==0||r[c]!==0)&&l++;if(m>0&&l<=n){for(let c=0;c<s;c++)r[c]===1?i[c]=1:r[c]===-1&&i[c]!==1&&(i[c]=-1);e.splice(a,1)}}}return e}function go(e,n){let t=new Int16Array(n);for(let i of e)t[i]=1;return t}function y0(e){for(let n of e){if(!n.js)throw new Error("There is not js");if(!n.atoms)throw new Error("There is not atoms");for(let t of n.js)if(!t.atoms)throw new Error("There is not atoms")}}function Ye(e,n={}){y0(e);let{frequency:t=400,shape:i={kind:"gaussian"},from:s=0,to:o=10,lineWidth:a=1,nbPoints:r=16*1024,maxValue:l=1e8,maxClusterSize:m=8}=n;if(e.length===0)return{x:b0({from:s,to:o,size:r}),y:new Float64Array(r)};let c=J(e);c.clusters=$(c,{frequency:t,maxClusterSize:m});let g=co(c,{frequency:t,from:s,to:o,nbPoints:r,lineWidth:a,maxClusterSize:m,shape:i});return l&&p0(g.y)===0&&(g.y=C0(g.y,{max:l})),g}import{getGyromagneticRatio as fo}from"gyromagnetic-ratio";function an(e,n){let{nucleus:t,frequency:i}=n,s=fo(e),o=fo(t);if(!o||!s)throw new Error(`${e} or ${t} is not supported`);return i*s/o}async function w2(e,n={}){let{logger:t,simulation:i={oneD:{},twoD:{}},prediction:s={}}=n,{spectra:o}=await _(e,{logger:t,...s}),a={proton:{from:0,to:14},carbon:{from:0,to:200},nbPoints:65536,frequency:400,lineWidth:1,...i.oneD||{}},r={from:{x:a.proton.from,y:a.carbon.from},to:{x:a.proton.to,y:a.carbon.to},nbPoints:{x:1024,y:1024},...i.twoD||{}};!("frequency"in i)&&t&&t.warn("Frequency is settled to 400 MHz");let{frequency:l=400}=i,m=[];for(let c in o)switch(c){case"carbon":case"proton":{m.push(D0(o[c],{nbPoints:a.nbPoints,lineWidth:a.lineWidth,...a[c],experiment:c,frequency:l}));break}case"cosy":case"hsqc":case"hmbc":{m.push(h0(o[c],{...r,experiment:c,frequency:l}));break}default:break}return{spectra:m,molecules:[{molfile:e.toMolfile()}]}}function h0(e,n){let{signals:t,zones:i,nuclei:s}=e,{frequency:o,experiment:a}=n,r=H0(s),l=uo(s,o);return{data:{rr:{...ro(t,{...n,width:r,factor:3}),noise:.01}},info:{nucleus:s,originFrequency:l,baseFrequency:l,pulseSequence:a,experiment:"2d"},zones:{values:i}}}function H0(e){return e[0]===e[1]?.02:{x:.02,y:.2133}}function D0(e,n){let{frequency:t=400,experiment:i}=n,{signals:s,nucleus:o}=e,a=uo(o,t),{x:r,y:l}=Ye(s,{...n,frequency:a});return{data:{x:Array.from(r),re:Array.from(l),im:null},info:{nucleus:e.nucleus,dimension:1,isComplex:!1,originFrequency:a,baseFrequency:a,pulseSequence:"prediction",experiment:i,isFt:!0},ranges:{values:e.ranges}}}function uo(e,n){return typeof e=="string"?an(e,{nucleus:"1H",frequency:n}):e[0]===e[1]?`${n},${n}`:`${n},${an(e[1],{nucleus:e[0],frequency:n})}`}import bo from"ml-tree-set";function Co(e){let{restrictionByCS:n,predictions:t,targets:i,useIntegrationRestriction:s}=e,{tolerance:o,chemicalShiftRestriction:a}=n,r=Math.abs(o),l={};for(let m in t){let c=t[m];if(c.error&&(c.error=Math.abs(c.error)),l[m]=[],i)for(let g in i){let d=i[g],{nbAtoms:f}=c,{integration:u}=d;if(s&&u>0?f-u<1:!0)if(!a||typeof c.delta>"u")l[m].push(g);else{let C=r;c.error&&(C=Math.max(C,c.error));let b=d.signals&&d.signals.length>0?d.signals[0].delta:(d.to+d.from)/2;Math.abs(c.delta-b-r)<4*r&&l[m].push(g)}}l[m].push("*")}return l}function po(e,n){let{useIntegrationRestriction:t,diaIDPeerPossibleAssignment:i,nbAllowedUnAssigned:s,restrictionByCS:o,predictions:a,targets:r}=n,{useChemicalShiftScore:l}=o,m=0,c=e.length,g={},d=[];for(let C=0;C<e.length;C++){let b=e[C];b&&b!=="*"&&(d.push(C),g[b]||(g[b]=[]),g[b].push(i[C])),b==="*"&&m++}if(m>s)return 0;let f=Object.keys(g);if(f.length===0)return 0;if(t)for(let C of f){let b=g[C],y=0;for(let h of b){let O=a[h];y+=O.allHydrogens}let{integration:H}=r[C];if(y-H>=.5)return 0}let u=l?O0(e,n):1,p=m/c;return u-p}function O0(e,n){let{tolerance:t}=n.restrictionByCS,{diaIDPeerPossibleAssignment:i,predictions:s,targets:o}=n,a=0,r=0;for(let l=0;l<e.length;l++){let m=e[l];if(m&&m!=="*"){r++;let c=i[l],g=s[c],d=o[m],f=t;if(g.error&&(f=Math.max(g.error,t)),typeof g.delta>"u")a+=1;else{let u=d.signals&&d.signals.length>0?d.signals[0].delta:(d.to+d.from)/2,p=Math.abs(g.delta-u);p<f?a+=1:(p=Math.abs(p-f),a+=-.25/f*p+1)}}}return r>0&&(a/=r),a}function rn(e,n,t,i){let{nSources:s,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,lowerBoundScore:g,nbAllowedUnAssigned:d,possibleAssignmentMap:f,useIntegrationRestriction:u,diaIDPeerPossibleAssignment:p}=e;if(Date.now()-r>a)return i;let C=p[n],b=f[C];for(let y of b){t[n]=y;let H=po(t,{useIntegrationRestriction:u,diaIDPeerPossibleAssignment:p,nbAllowedUnAssigned:d,restrictionByCS:o,predictions:c,targets:m});if(H===0){y==="*"&&(t[n]=null);continue}n===s-1&&H>=g?x0(i,{predictions:c,partial:t,score:H,maxSolutions:l}):n<s-1&&rn({nSources:s,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,lowerBoundScore:g,nbAllowedUnAssigned:d,possibleAssignmentMap:f,useIntegrationRestriction:u,diaIDPeerPossibleAssignment:p},n+1,JSON.parse(JSON.stringify(t)),i)}}function x0(e,n){let{score:t,maxSolutions:i,partial:s,predictions:o}=n;e.nSolutions++;let a={assignment:JSON.parse(JSON.stringify(s)),score:t/S0(s,o)};e.nSolutions>=i?a.score>e.solutions.last().score&&(e.solutions.pollLast(),e.solutions.add(a)):(e.solutions.add(a),e.nSolutions++)}function S0(e,n){let t=Object.keys(n).length,i=new Set(e),s=t-i.size;return s>0?2*s:1}var yo=(e,n)=>n.score-e.score;async function Ze(e){let{restrictionByCS:n={},useIntegrationRestriction:t,timeout:i,minScore:s,nbAllowedUnAssigned:o,maxSolutions:a,targets:r,joinedSignals:l}=e,{tolerance:m=1,useChemicalShiftScore:c=!1,chemicalShiftRestriction:g=!0}=n,d={solutions:new bo(yo),nSolutions:0},f=l.length,u={};for(let h of l){let O=h.diaIDs[0],v=h.atoms[0];u[O]={...h,diaIDIndex:v,allHydrogens:h.nbAtoms}}let p=Co({restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:g},useIntegrationRestriction:t,predictions:u,targets:r}),C=Object.keys(p),b=v0(f);d={solutions:new bo(yo),nSolutions:0};let y=Date.now();rn({nSources:f,restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:g},timeout:i,timeStart:y,targets:r,predictions:u,maxSolutions:a,lowerBoundScore:s,nbAllowedUnAssigned:o,possibleAssignmentMap:p,diaIDPeerPossibleAssignment:C,useIntegrationRestriction:t},0,b,d);let H=[];for(let h of d.solutions.elements){let{assignment:O,score:v}=h,x=JSON.parse(JSON.stringify(r));for(let D=0;D<O.length;D++){let S=x[O[D]];S.diaIDs||(S.diaIDs=[]),O[D]&&S.diaIDs.push(C[D])}H.push({score:v,assignment:Object.values(x)})}return H}function v0(e,n=null){let t=new Array(e);for(let i=0;i<e;i++)t[i]=n;return t}function N0(e){for(let n of e){if(!n.atoms)throw new Error("signal has not atoms property");if(!n.diaIDs)throw new Error("signal has not diaIDs property");if(!n.nbAtoms)throw new Error("signal has not nbAtoms property")}}function M0(e){for(let n of e)if(n.integration===void 0)throw new Error("ranges has not integration property")}async function n3(e,n,t={}){let{restrictionByCS:i,minScore:s=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:r=6e3,predictionOptions:l={}}=t;if(!n)throw new Error("It is needed a OCL molecule instance to assign");let{spectra:m}=await _(n,{predictOptions:{H:l}}),c=m.proton?.joinedSignals||[];M0(e),N0(c);let g={};for(let d of e){let{id:f=P0()}=d;g[f]=JSON.parse(JSON.stringify(d))}return Ze({restrictionByCS:i,timeout:r,minScore:s,nbAllowedUnAssigned:a,maxSolutions:o,targets:g,joinedSignals:c,useIntegrationRestriction:!0})}import{v4 as j0}from"@lukeed/uuid";function R0(e){for(let n of e){if(!n.atoms)throw new Error("signal has not atoms property");if(!n.diaIDs)throw new Error("signal has not diaIDs property");if(!n.nbAtoms)throw new Error("signal has not nbAtoms property")}}function F0(e){for(let n of e)n.integration===void 0&&(n.integration=0);return e}async function m3(e,n,t={}){let{restrictionByCS:i={},minScore:s=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:r=6e3,predictionOptions:l={}}=t,{spectra:m}=await _(n,{predictOptions:{C:l}}),c=m.carbon?.joinedSignals||[];R0(c);let g=F0(e),d={};for(let f of g){let{id:u=j0()}=f;d[u]=JSON.parse(JSON.stringify(f))}return Ze({restrictionByCS:i,timeout:r,minScore:s,nbAllowedUnAssigned:a,maxSolutions:o,targets:d,joinedSignals:c,useIntegrationRestriction:!1})}import{ensureHeterotopicChiralBonds as Q0}from"openchemlib-utils";import xo from"ml-tree-set";import{getConnectivityMatrix as X0}from"openchemlib-utils";import{getCorrelationDelta as A0}from"nmr-correlation";function ho(e,n){let{restrictionByCS:t,predictions:i,targets:s}=n,{tolerance:o,chemicalShiftRestriction:a}=t,r=Object.keys(i);for(let l of r){let m=o[l],c=i[l],g=s[l];e[l]||(e[l]={});for(let d in c){let f=c[d];if(e[l][d]=[],g)for(let u in g){let p=g[u],{nbAtoms:C,protonsCount:b}=f,{integration:y,protonsCount:H}=p;if(y?l==="H"?C-y<1:H.length>0?H.some(O=>b===O):!0:!0)if(!a||typeof f.delta>"u")e[l][d].push(u);else{let O=A0(p);if(O===void 0)throw new Error("Correlation has not delta");Math.abs(f.delta-O-m)<4*m&&e[l][d].push(u)}}e[l][d].push("*")}}return e}import{getCorrelationDelta as I0}from"nmr-correlation";function w0(e,n,t){let i=e[0],{H:s=[]}=n[i].attachment,o=[{targetIDs:[i],attachments:new Set(s)}];for(let a=1;a<e.length;a++){let r=e[a],l=n[r],{H:m=[]}=l.attachment,c=!0;for(let g of o)if(m.some(f=>g.attachments.has(f))){c=!1,g.targetIDs.push(r);for(let f of m)g.attachments.add(f);break}c&&o.push({targetIDs:[r],attachments:new Set(m)})}return o.map(a=>({atomType:"C",targetIDs:a.targetIDs,integration:t?Array.from(a.attachments).reduce((r,l)=>t[l].integration+r,0):0}))}var Ho=w0;function Do(e,n){let{diaIDPeerPossibleAssignment:t,infoByAtomTypes:i,restrictionByCS:s,predictions:o,targets:a,correlations:r}=n,{tolerance:l,useChemicalShiftScore:m}=s,c=0,g=0,d={},f={},u=Object.keys(e);for(let x of u){let D=0,{nbAllowedUnAssigned:S}=i[x],P={},M=e[x]||[];d[x]=P,f[x]=[],g+=M.length;for(let N=0;N<M.length;N++){let R=M[N];R&&R!=="*"&&(f[x].push(N),P[R]||(P[R]=[]),P[R].push(t[x][N])),R==="*"&&D++}if(D>S)return 0;c+=D}let p={};for(let x in d)p[x]=Object.keys(d[x]);let C=Object.values(p);if(C.reduce((x,D)=>D.length===0?x+1:x,0)===C.length)return 0;let b=k0.bind({},o),y=[];for(let x in e)if(x==="C"&&p[x].length>0)y.push(...Ho(p[x],a[x],r));else for(let D of p[x])y.push({atomType:x,targetIDs:[D],integration:a.H[D].integration});for(let x of y){let{integration:D,atomType:S}=x;if(D===void 0||isNaN(D))continue;let P=0;for(let M of x.targetIDs){let N=d[S][M];for(let R of N){let{prediction:F,atomType:j}=b(R);S===j&&(P+=F.allHydrogens)}}if(P-D>=5)return 0}let H=1,h=1;if(m){h=0,H=0;for(let x of Object.keys(e)){let D=e[x],S=a[x];for(let P=0;P<D.length;P++){let M=D[P];if(M&&M!=="*"){H++;let N=t[x][P],R=o[x][N],F=S[M],j=l[x];if(typeof R.delta>"u")h+=1;else{let w=I0(F);if(w===void 0)throw new Error("correlation has not delta");let I=Math.abs(R.delta-w);I<j?h+=1:(I=Math.abs(I-j),h+=-.25/j*I+1)}}}}H>0&&(h/=H)}let O=0;if(E0(p)>1){let x={},D=[];for(let P of Object.keys(f))D=D.concat(f[P].map(M=>({index:M,atomType:P})));for(let P=0;P<D.length;P++){let{atomType:M,index:N}=D[P],R=o[M][t[M][N]];for(let F=P+1;F<D.length;F++){let{atomType:j,index:w}=D[F],I=o[j][t[j][w]],Y=R.pathLength[I.diaIDIndex]<5,fe=e[M][N],ue=e[j][w];if(!fe||!ue)continue;let gt=fe>ue?`${ue} ${fe}`:`${fe} ${ue}`,bn=T0({from:{targetID:fe,atomType:M},to:{targetID:ue,atomType:j}},a),yn=Y?bn?1:0:bn?0:1;x[gt]=x[gt]?Math.max(x[gt],yn):yn}}let S=0;for(let P in x)S+=x[P];O=S/(D.length*(D.length-1)/2)}let v=c/g;return h===0?O-v:O===0?h-v:(h+O)/2-v}function T0(e,n){let{from:t,to:i}=e;if(t.targetID===i.targetID)return!0;let s=n[t.atomType][t.targetID],o=n[i.atomType][i.targetID];for(let a of o.link)for(let r of s.link)if(r.signal.id===a.signal.id)return!0;return!1}function k0(e,n){let t=Object.keys(e);for(let i of t){let s=e[i];if(!s)throw new Error(`prediction by ${i}`);if(s[n])return{atomType:i,prediction:s[n]}}throw new Error(`There is not prediction for ${n}`)}function E0(e){let n=0;for(let t in e)n+=e[t].length;return n}function ln(e,n,t,i){let{currentAtomTypes:s,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,correlations:g,lowerBoundScore:d,possibleAssignmentMap:f,diaIDPeerPossibleAssignment:u}=e;if(Date.now()-r>a)return i;for(let p of s){let{currentIndex:C,nSources:b}=n[p];if(C>=b-1&&t[p][C]!==null)continue;let y=u[p][C],H=f[p][y];for(let h of H){t[p][C]=h;let O=Do(t,{diaIDPeerPossibleAssignment:u,infoByAtomTypes:n,restrictionByCS:o,predictions:c,correlations:g,targets:m});if(O!==0)if(q0(s,n)&&O>=d)z0(i,{predictions:c,partial:t,score:O,maxSolutions:l});else{let v=JSON.parse(JSON.stringify(n));v[p].currentIndex+=1,ln({currentAtomTypes:s,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,correlations:g,lowerBoundScore:d,possibleAssignmentMap:f,diaIDPeerPossibleAssignment:u},v,JSON.parse(JSON.stringify(t)),i)}}}}function z0(e,n){let{score:t,maxSolutions:i,partial:s,predictions:o}=n,a={assignment:JSON.parse(JSON.stringify(s)),score:t/B0(s,o)};e.nSolutions>=i?a.score>e.solutions.last().score&&(e.solutions.pollLast(),e.solutions.add(a)):(e.solutions.add(a),e.nSolutions++)}function q0(e,n){let t=!0;for(let i of e){let{currentIndex:s,nSources:o}=n[i];t=t&&s>=o-1}return t}function B0(e,n){let t=0;for(let i in n){let s=Object.keys(n[i]).length,o=new Set(e[i]);t+=s-o.size}return t>0?2*t:1}function G(e){return"ranges"in e}function Oo(e,n){for(let t=0;t<n.length;t++){let i=n[t],s=G(i)?i.ranges:i.zones;for(let o=0;o<s.length;o++){let a=s[o].signals||[];for(let r=0;r<a.length;r++)if(e===a[r].id)return{spectrumIndex:t,signalIndex:r,elementIndex:o}}}throw new Error(`There is not a signal with ${e} ID`)}var So=(e,n)=>n.score-e.score;function L0(e){let n=["nbAtoms","diaIDs","atoms"];for(let t of e)for(let i of n)if(!t[i])throw new Error(`property ${i} does not exist`)}var W0={C:(e,n)=>e.getAllHydrogens(n),H:()=>1};async function vo(e){let{spectra:n,molecule:t,restrictionByCS:i,timeout:s,minScore:o,nbAllowedUnAssigned:a={},maxSolutions:r,correlations:l,assignmentOrder:m,predictionOptions:c,predictions:g={},targets:d}=e,f=o,u={solutions:new xo(So),nSolutions:0},p=X0(t,{pathLength:!0}),C={},b={},y={},H={};for(let h of m){for(let x of h){let D={};D[x]=c[x];let S=g[x],P=await U0({molecule:t,predictedSignals:S,options:D,atomType:x});L0(P),b[x]||(b[x]={});let M=0;for(let N of P){let R=N.diaIDs[0],F=N.atoms[0],j=W0[x](t,F);M+=N.nbAtoms*j,b[x][R]={...N,diaIDIndex:F,allHydrogens:N.nbAtoms*j,protonsCount:j,pathLength:p[F]}}for(let N in b[x])b[x][N].allHydrogens*=100/M;C[x]={nSources:P.length,currentIndex:0,nbAllowedUnAssigned:a[x]||0}}y=ho(y,{restrictionByCS:i,predictions:b,targets:d}),H={};for(let x in y)H[x]=Object.keys(y[x]);let O=Z0(u,C,h);u={solutions:new xo(So),nSolutions:0};let v=Date.now();for(let x of O)ln({currentAtomTypes:h,restrictionByCS:i,timeout:s,timeStart:v,targets:d,predictions:b,correlations:l,maxSolutions:r,lowerBoundScore:f,possibleAssignmentMap:y,diaIDPeerPossibleAssignment:H},C,x,u)}return Y0({store:u,spectra:n,diaIDPeerPossibleAssignment:H,targets:d})}function Y0(e){let{store:n,spectra:t,diaIDPeerPossibleAssignment:i,targets:s}=e,{solutions:o}=n,a={},r=Object.keys(s);for(let m of r){let c=s[m];for(let g in c){let d=c[g];for(let f of d.link){let u=f.signal.id;a[u]||(a[f.signal.id]=Oo(u,t))}}}let l=[];for(let m of o.elements){let c=JSON.parse(JSON.stringify(t)),{assignment:g,score:d}=m,f=Object.keys(g);for(let u of f){let p=s[u],C=g[u];for(let b=0;b<C.length;b++){let y=C[b];if(y==="*"||!y)continue;let H=p[y],h=i[u][b];for(let O of H.link){let{spectrumIndex:v,elementIndex:x,signalIndex:D}=a[O.signal.id],S=c[v];if(G(S)){let{ranges:P}=S,N=P[x].signals[D];if(N.diaIDs||(N.diaIDs=[]),N.diaIDs.includes(h))continue;N.diaIDs.push(h)}else{let P=O.axis,M=S.zones[x].signals[D];if(M[P].diaIDs||(M[P].diaIDs=[]),M[P].diaIDs?.includes(h))continue;M[P].diaIDs?.push(h)}}}}l.push({score:d,assignment:c})}return l}function Z0(e,n,t){return e.nSolutions>0?e.solutions.elements.map(i=>{let s=i.assignment;for(let o of t)s[o]=Po(n[o].nSources);return s}):_0(n,t)}function _0(e,n){let t={},i=Object.keys(e);for(let s of i){let o=n.includes(s)?null:"*";t[s]=Po(e[s].nSources,o)}return[t]}function Po(e,n=null){let t=new Array(e);for(let i=0;i<e;i++)t[i]=n;return t}async function U0(e){let{molecule:n,predictedSignals:t,options:i,atomType:s}=e;if(t)return t;let{spectra:o}=await _(n,{predictOptions:i});return o[s==="C"?"carbon":"proton"]?.joinedSignals||[]}import{v4 as No}from"@lukeed/uuid";function Mo(e=[]){let n=JSON.parse(JSON.stringify(e)),t=[];for(let i of n){if(!("info"in i))throw new Error("each spectrum should contain info properties with nucleus information");let{info:s,id:o}=i;if(G(i)){let a=_e(i.ranges);t.push({id:o,info:s,ranges:a})}else{let a=_e(i.zones);t.push({id:o,info:s,zones:a})}}return t}function J0(e){for(let n of e){if(!n.id)throw new Error("A range/zone has not an ID");for(let t of n.signals||[])if(!t.id)throw new Error("A signal has not an ID")}}function _e(e){for(let n of e){n.id||(n.id=No());for(let t of n.signals||[])t.id||(t.id=No())}return J0(e),e}import{buildCorrelationData as $0}from"nmr-correlation";function jo(e=[]){let n=JSON.parse(JSON.stringify(e)),t=[];for(let i of n){let{id:s,info:o}=i;if(G(i)){let a=V0({id:s,info:o,ranges:i.ranges});t.push({id:s,info:o,ranges:{values:a}})}else t.push({id:s,info:o,zones:{values:i.zones}})}return t}function V0(e){if(e.info.nucleus!=="1H")return e.ranges;let n=e.ranges.reduce((t,i)=>i.integration?t+i.integration:t,0);for(let t of e.ranges)if(t.integration&&(t.integration*=100/n,t.signals)){let i=t.signals.reduce((s,o)=>o.integration?s+o.integration:s,0);for(let s of t.signals)s.integration?s.integration*=t.integration/i:s.integration=t.integration}return e.ranges}function Ro(e,n){let{H:t=[]}=e.attachment,i=0;for(let s of t){let o=n[s];i+=Number(o.link[0].signal.integration)}return i}function Fo(e,n={}){let{tolerance:t={C:.25,H:.05}}=n,i=jo(e),{values:s}=$0(i,{tolerance:t}),o={};for(let a of s){if(a.pseudo)continue;let{id:r,atomType:l}=a;o[l]||(o[l]={}),o[l][r]=a,l==="H"?o[l][r].integration=a.link[0].signal.integration:o[l][r].integration=Ro(a,s)}return{targets:o,correlations:s}}function G0(e,n=[]){let t=K0(e),{hasHSQC:i,types:s}=t;if(n.length>0)return{assignmentOrder:n,experimentTypes:t};let o=[];return i?o.push(["C"],["H"]):o.push(s.filter(a=>a==="H"||a==="C")),{assignmentOrder:o,experimentTypes:t}}var Ao=G0;function K0(e){let n=[];for(let t of e){let i=t.experimentType;i==="1d"&&(i=`${t.atomType.toUpperCase()}`),n.includes(i)||n.push(i);for(let s of t.link)i=s.experimentType,i==="1d"&&(i=`${s.atomType[0].toUpperCase()}`),n.includes(i)||n.push(i)}return{types:n,hasProton:n.includes("H"),hasCarbon:n.includes("C"),hasHSQC:n.includes("hsqc")}}async function Q3(e,n={}){let{restrictionByCS:t={},justAssign:i,minScore:s=.01,maxSolutions:o=10,nbAllowedUnAssigned:a,timeout:r=6e3,predictionOptions:l={},predictions:m={},correlation:c={}}=n,{tolerance:g={H:.2,C:1},useChemicalShiftScore:d=!1,chemicalShiftRestriction:f=!0}=t,u=e.molecule;if(!u)throw new Error("It is needed a molecule to assign");u.addImplicitHydrogens(),Q0(u);let p=Mo(e.spectra),{targets:C,correlations:b}=Fo(p,c),{assignmentOrder:y}=Ao(b,i);return await vo({restrictionByCS:{tolerance:g,useChemicalShiftScore:d,chemicalShiftRestriction:f},spectra:p,molecule:u,timeout:r,minScore:s,maxSolutions:o,assignmentOrder:y,nbAllowedUnAssigned:a,correlations:b,targets:C,predictionOptions:l,predictions:m})}import{isAnyArray as og}from"is-any-array";import q from"numeral";import{xSum as eg}from"ml-spectra-processing";function wo(e,n){let t=e.reduce((i,s)=>{if(isNaN(L[s]))throw new Error(`pattern ${s} is not in ${Object.keys(L).join(" ")}`);return i+L[s]},0);if(!Qt[t])throw new Error(`The joined pattern from ${e.join(",")} doesn't exist`);return n?.acsFormat?we[t]:Qt[t]}var mn=(e,n)=>e.localeCompare(n),tg=(e,n)=>mn(e.diaIDs.sort(mn).join(" "),n.diaIDs.sort(mn).join(" ")),To=(e,n,t)=>Math.abs(e.coupling-n.coupling)<t,ng=(e,n,t)=>tg(e,n)===0&&To(e,n,t);function Je(e,n={}){let{tolerance:t=.05,ignoreDiaIDs:i=!1,acsFormat:s=!1}=n;return!e.js||e.js.length<2?e:i?(sg(e),Io(e,To,{tolerance:t,acsFormat:s})):(ig(e),Io(e,ng,{tolerance:t,acsFormat:s}))}function Io(e,n,t){let{tolerance:i,acsFormat:s}=t;e.js.sort((r,l)=>l.coupling-r.coupling);let o=[e.js[0]],a=[o];for(let r=1;r<e.js.length;r++){let l=e.js[r];n(o[o.length-1],l,i)?o.push(l):(o=[l],a.push(o))}e.js=[];for(let r of a){let l="";try{l=wo(r.filter(p=>p.multiplicity).map(p=>p.multiplicity),{acsFormat:s})}catch{e.js.push(...r);continue}let m=eg(r.map(p=>p.coupling))/r.length,c=Ue(r.filter(p=>p.atoms).map(p=>p.atoms).flat()),g=Ue(r.filter(p=>p.assignment).map(p=>p.assignment).flat()).join(" "),d=Ue(r.filter(p=>p.diaIDs).map(p=>p.diaIDs).flat()),f=Ue(r.map(p=>p.pathLength)),u={coupling:m,multiplicity:l};d.length===1&&(u.diaIDs=d),f.length===1&&f[0]&&(u.pathLength=f[0]),g.length>0&&(u.assignment=g),c.length>0&&(u.atoms=c),e.js.push(u)}return e}function Ue(e){let n=new Set;for(let t of e)n.add(t);return Array.from(n)}function ig(e){if(!e.js)throw new Error("there is not js");for(let n of e.js)if(!n.diaIDs)throw new Error("there is not diaIDs")}function sg(e){if(!e.js)throw new Error("there is not js")}var ag={h:{nucleus:"1H",deltaFormat:"0.00",couplingFormat:"0.0",observedFrequency:400},c:{nucleus:"13C",deltaFormat:"0.0",couplingFormat:"0.0",observedFrequency:100},f:{nucleus:"19F",deltaFormat:"0.00",couplingFormat:"0.0",observedFrequency:400}};function g4(e,n={}){n.nucleus||(n.nucleus="1H");let t=n.nucleus.toLowerCase().replace(/[0-9]/g,"");n={...ag[t],ascending:!1,format:"IMJA",...n},e=JSON.parse(JSON.stringify(e)),n.ascending===!0&&e.sort((o,a)=>{let r=Math.min(o.from,o.to),l=Math.min(a.from,a.to);return r-l});let s=rg(e,n);return s.length>0&&(s+="."),s}function rg(e,n){let t=lg(n);t.length===0&&(t="\u03B4 ");let i=[];for(let s of e)Eo(s.kind,n.filter)||mg(s,i,n);return i.length>0?t+i.join(", "):""}function lg(e){let n=[],t=`${fg(e.nucleus)} NMR`;return e.solvent&&n.push(dg(e.solvent)),e.observedFrequency&&n.push(`${q(e.observedFrequency*1).format("0")} MHz`),n.length>0?t+=` (${n.join(", ")}): \u03B4 `:t+=": \u03B4 ",t}function mg(e,n,t){let i="",s=[],o=[e.from,e.to];if(e.signals&&(e.signals=e.signals.filter(a=>!Eo(a.kind,t.filter))),e.signals&&e.signals.length>0){let a=e.signals;if(a.length>1){t.ascending===!0&&a.sort((m,c)=>m.delta-c.delta);let r=q(Math.max(...o)),l=q(Math.min(...o));if(i+=`${l.format(t.deltaFormat)}-${r.format(t.deltaFormat)}`,i+=` (${ko(e,t)}`,a.some(m=>m.multiplicity||m.js&&m.js.length>0))for(let m of a){s=[],m.delta!==void 0&&(i=ug(i),i+=q(m.delta).format(t.deltaFormat));let c={from:Number.MIN_SAFE_INTEGER,to:Number.MAX_SAFE_INTEGER};Ve(c,m,s,t),s.length>0&&(i+=` (${s.join(", ")})`)}i+=")"}else if(s=[],a[0].delta!==void 0)i+=q(a[0].delta).format(t.deltaFormat),Ve(e,a[0],s,t),s.length>0&&(i+=` (${s.join(", ")})`);else{let r=q(Math.max(...o)),l=q(Math.min(...o));i+=`${l.format(t.deltaFormat)}-${r.format(t.deltaFormat)}`,Ve(e,a[0],s,t),s.length>0&&(i+=` (${s})`)}}else{let a=q(Math.max(...o)),r=q(Math.min(...o));i+=`${r.format(t.deltaFormat)}-${a.format(t.deltaFormat)}`,Ve(e,{},s,t),s.length>0&&(i+=` (${s.join(", ")})`)}n.push(i)}function ko(e,n){let t="";if(e.pubIntegral)t=String(e.pubIntegral);else if(e.integration){let{nucleus:i}=n;t=q(e.integration).format("0")+i[i.length-1]}return t}function cg(e,n,t){let i=ko(e,t);i.length>0&&n.push(i)}function gg(e,n){let t=e.multiplicity;if(!t){let i=Je(e,{acsFormat:!0,tolerance:.05,ignoreDiaIDs:!0});t=Ie(i)}t.length>0&&n.push(t)}function Ve(e,n,t,i){for(let s of i.format)switch(s.toUpperCase()){case"I":cg(e,t,i);break;case"M":gg(n,t);break;case"A":bg(n,t);break;case"J":pg(n,t,i);break;default:throw new Error(`Unknow format letter: ${s}`)}}function dg(e){return e.replace(/(?<num>[0-9]+)/g,"<sub>$<num></sub>")}function fg(e){return e.replace(/(?<num>[0-9]+)/g,"<sup>$<num></sup>")}function ug(e){return e.length>0&&!/ $/.exec(e)&&!/\($/.exec(e)&&(e+=", "),e}function Cg(e){return e=e.replace(/(?<num>[0-9]+)/g,"<sub>$<num></sub>"),e=e.replace(/"(?<i>[^"]*)"/g,"<i>$<i></i>"),e}function pg(e,n,t){if(og(e.js)&&e.js.length>0){e.js.sort((s,o)=>o.coupling-s.coupling);let i=[];for(let s of e.js)s.coupling!==void 0&&i.push(q(s.coupling).format(t.couplingFormat));i.length>0&&n.push(`<i>J</i> = ${i.join(", ")} Hz`)}}function bg(e,n){e.assignment&&n.push(Cg(e.assignment))}function Eo(e="",n=!0){return e=e.toLowerCase(),!!(n&&(e==="impurity"||e==="solvent"))}import{xSequentialFillFromTo as Hg}from"ml-spectra-processing";import{SpectrumGenerator as Dg}from"spectrum-generator";function ge(e){let n=JSON.parse(JSON.stringify(e)),t=e.reduce((i,s)=>{let{atoms:o=[]}=s;return Math.max(...o)>i?Math.max(...o):i},0)+1;return e.forEach((i,s)=>{let{js:o=[],atoms:a=[t++]}=i,{newCouplings:r,tempSignals:l}=yg(o,a,t+e.length);l.length>0&&n.push(...l),n[s].js=r,n[s].atoms=a}),n.sort((i,s)=>i.delta-s.delta)}function yg(e,n,t){let i=[];return{newCouplings:e.reduce((o,a)=>{let{atoms:r=[],multiplicity:l,coupling:m}=a;if(r.length===0)if(m&&l){let c=[],g=L[l];for(let d=0;d<g;d++)t++,c.push({coupling:m,atoms:[t]}),i.push(hg(m,[t],n));o.push(...c)}else o.push(a);return o},[]),tempSignals:i}}function hg(e,n,t){return{delta:1e5,atoms:n,js:[{coupling:e,atoms:t}]}}function zo(e,n={}){let t=ge(e);return Ye(t,n)}function Og(e){for(let n of e)if(!n.signals)throw new Error("range has not signals")}var xg=(e="")=>{switch(e.toUpperCase()){case"13C":return{from:-5,to:206};default:return{from:-.5,to:10.5}}};function O4(e,n={}){Og(e);let{frequency:t=400,lineWidth:i=1,nbPoints:s=16*1024,shape:o={kind:"gaussian"}}=n,a=(g,d)=>{for(let f=0;f<s;f++)g[f]+=d[f]},{from:r,to:l}=Pg(e,n),m={to:l,from:r,nbPoints:s,shape:o,lineWidth:i,frequency:t},c=new Float64Array(s);for(let g of e){let{integration:d,signals:f=[]}=g,{multiplicity:u=""}=g;if(u==="m"&&f.length<1){let{from:C,to:b}=g;f.push({delta:(C+b)/2,multiplicity:"m"})}let p=new Float64Array(s);for(let C of f){let{multiplicity:b}=C,y=b==="m"||b==="b"||b==="br s"?Sg([C],m).y:zo([C],m).y;qo(y,[C]),a(p,y)}g.integration&&qo(p,f,{integration:d}),a(c,p)}return{x:Hg({from:r,to:l,size:s}),y:c}}function Sg(e,n={}){let{lineWidth:t,frequency:i}=n,s=new Dg(n),o=t*3/i;for(let a of e){let{multiplicity:r,delta:l,integration:m=1}=a;if(r==="b"||r==="br s")s.addPeak({x:l,y:m,width:o});else{let c=vg(l,{lineWidth:t,frequency:i});s.addPeaks(c)}}return s.getSpectrum()}function vg(e,n){let{frequency:t,lineWidth:i,intensities:s=[1,2,5,4,5,7,5,4,5,2,1]}=n,o=i/t,a=o*1.5,r=[],l=e-a*s.length/2;for(let m=0;m<s.length;m++)r.push({x:l+a*m,y:s[m],width:o});return r}function qo(e,n,t={}){let{integration:i=n.reduce((o,a)=>{let{integration:r=1}=a;return o+r},0)}=t,s=e.reduce((o,a)=>o+a,0);if(s!==0){let o=i/s*1e6;for(let a=0;a<e.length;a++)e[a]*=o}}function Pg(e,n){let{from:t,to:i}=xg(n.nucleus),s=Number.MAX_SAFE_INTEGER,o=Number.MIN_SAFE_INTEGER;for(let l of e)for(let m of l.signals||[])s>m.delta&&(s=m.delta),o<m.delta&&(o=m.delta);let{from:a=Math.min(s-.5,t),to:r=Math.max(o+.5,i)}=n;return{from:a,to:r}}function S4(e){let n=[],t=[];t.push("Assignment","From","To","Integration"),t.push("Delta","Multiplicity");for(let i=1;i<10;i++)t.push(`J Multiplicity ${i}`,`J Coupling ${i}`);n.push(t.join("	"));for(let i of e){let s=[];if(s.push(i.assignment||""),s.push(i.from),s.push(i.to),s.push(i.integration||""),i.signals)for(let o of i.signals){let a=s.slice(0);if(a.push(o.delta),a.push(o.multiplicity||""),o.js)for(let r of o.js)a.push(r.multiplicity||""),a.push(r.coupling);n.push(a.join("	"))}else n.push(s.join("	"))}return n.join(`
-`)}import{v4 as Ig}from"@lukeed/uuid";import{levenbergMarquardt as Tg}from"ml-levenberg-marquardt";import{getShape1D as kg}from"ml-peak-shape-generator";import{xMinMaxValues as Eg}from"ml-spectra-processing";import Ng from"ml-direct";function Bo(e,n,t){let{minValues:i,maxValues:s,directOptions:o={}}=t,a=Mg(e,n),r=Ng(a,i,s,o),{optima:l}=r;return{error:r.minFunctionValue,iterations:r.iterations,parameterValues:l[0]}}function Mg(e,n){let{x:t,y:i}=e,s=t.length;return o=>{let a=n(o),r=0;for(let l=0;l<s;l++)r+=(i[l]-a(t[l]))**2;return r}}import{getShape1D as jg}from"ml-peak-shape-generator";import{xyFindClosestPoint as Rg}from"ml-spectra-processing";var ye={delta:{init:e=>e.signal.delta,min:e=>e.signal.delta-e.shape.fwhm*2,max:e=>e.signal.delta+e.shape.fwhm*2,gradientDifference:()=>.002},intensity:{init:e=>e.signal.intensity||1,min:()=>0,max:()=>1.5,gradientDifference:()=>.001},fwhm:{init:e=>e.shape.fwhm,min:e=>e.shape.fwhm*.25,max:e=>e.shape.fwhm*4,gradientDifference:e=>e.shape.fwhm*.002},mu:{init:e=>e.shape.mu||.5,min:()=>0,max:()=>1,gradientDifference:()=>.01},coupling:{init:e=>e.jCoupling.coupling,min:e=>e.jCoupling.coupling*.8,max:e=>e.jCoupling.coupling*1.2,gradientDifference:()=>.01}};function de(e,n){let{frequency:t,maxClusterSize:i=1}=n,s=ge(e),o=J(s);o.clusters=$(o,{frequency:t,maxClusterSize:i});let a=V(o,n).filter(l=>l.x<1e3),r=a.reduce((l,m)=>m.y>l?m.y:l,Number.MIN_SAFE_INTEGER);for(let l of a)l.y/=r;return a}var Xo=["init","min","max","gradientDifference"];function Lo(e,n,t,i){let s=0,o=[],{shape:a={kind:"gaussian"},baseline:r=t.min,lineWidth:l=1,frequency:m}=i,c=Fg({signals:n,data:e,shiftValue:r,frequency:m,range:t.range});for(let g of c){let{shape:d={...a}}=g;d.fwhm||(d.fwhm=l),d.fwhm/=m;let f=jg(d),u=["delta","intensity",...f.getParameters()],p={min:[],max:[],init:[],gradientDifference:[]};for(let h of u)for(let O of Xo)p[O].push(Ag({signal:g,frequency:m,parameter:h,property:O,minMaxY:t,shapeFct:f}));for(let h of g.js||[])for(let O of Xo){let v="coupling",x=i?.parameters?.[v]?.[O];if(x)if(typeof x=="number")p[O].push(he(x,v,O,t,m,i.baseline));else{let S=x({jCoupling:h});p[O].push(he(S,v,O,t,m,i.baseline))}if(!ye[v])throw new Error(`No default parameter for ${v}`);let D=ye[v][O];p[O].push(D({jCoupling:h}))}let C=s,b=C+u.length-1,y=b+1,H=y+g.js.length-1;s+=H-C+1,o.push({shape:d,shapeFct:f,signal:g,parameters:u,propertiesValues:p,fromIndex:C,toIndex:b,fromIndexCoupling:y,toIndexCoupling:H})}return o}function Fg(e){let{signals:n,data:t,frequency:i,shiftValue:s,range:o}=e,a=r=>{let l=de([r],{frequency:i,maxClusterSize:1}),m=l.reduce((g,d)=>d.y>g.y?d:g,l[0]),{y:c}=Rg(t,m.x);return c};return n.map(r=>{let{intensity:l=a(r)}=r;return{...r,js:r.js||[],intensity:(l-s)/o}})}function Ag(e){let{signal:n,frequency:t,parameter:i,property:s,minMaxY:o,shapeFct:a}=e,r=n?.parameters?.[i]?.[s];if(r)return he(r,i,s,o,t,e.baseline);let l=e?.parameters?.[i]?.[s];if(l){if(typeof l=="number")return he(l,i,s,o,t,e.baseline);{let c=l(n);return he(c,i,s,o,t,e.baseline)}}if(!ye[i])throw new Error(`No default parameter for ${i}`);let m=ye[i][s];return m({signal:n,shape:a})}function he(e,n,t,i,s,o){return n==="intensity"?t==="gradientDifference"?e:o!==void 0?(e-o)/i.range:(e-i.min)/i.range:n==="fwhm"?e/s:e}var wg={maxClusterSize:1};function Wo(e,n){let t={...wg,...n};return function(s){let o=[];for(let a of e){let r=s[a.fromIndex],l=s[a.fromIndex+1];for(let g=2;g<a.parameters.length;g++)a.shapeFct[a.parameters[g]]=s[a.fromIndex+g];let m=a.signal.js;for(let g=0;g<m.length;g++)m[g].coupling=s[a.fromIndexCoupling+g];let c=de([{delta:r,js:m}],t);o.push(...c.map(g=>({intensity:l,shape:a.shapeFct,...g})))}return a=>{let r=0;for(let l of o){let{x:m,y:c,intensity:g,shape:d}=l;r+=c*g*d.fct(a-m)}return r}}}var zg={damping:1.5,maxIterations:100,errorTolerance:1e-8},qg={iterations:25};function n6(e,n,t){let{optimization:i={},simulation:s,...o}=t,a=Eg(e.y),r={...a,range:a.max-a.min},l=Lo(e,n,r,{frequency:s.frequency,...o}),{baseline:m=r.min}=t,c=new Float64Array(e.y.length);for(let S=0;S<e.y.length;S++)c[S]=(e.y[S]-m)/r.range;let g=l[l.length-1].toIndexCoupling+1,d=new Float64Array(g),f=new Float64Array(g),u=new Float64Array(g),p=new Float64Array(g),C=0;for(let S of l){for(let P=0;P<S.parameters.length;P++)d[C]=S.propertiesValues.min[P],f[C]=S.propertiesValues.max[P],u[C]=S.propertiesValues.init[P],p[C++]=S.propertiesValues.gradientDifference[P];for(let P=S.parameters.length;P<S.parameters.length+S.signal.js.length;P++)d[C]=S.propertiesValues.min[P],f[C]=S.propertiesValues.max[P],u[C]=S.propertiesValues.init[P],p[C++]=S.propertiesValues.gradientDifference[P]}let b=Wo(l,s),{kind:y,options:H}=i,[h,O]=y==="direct"?[Bo,qg]:[Tg,zg],x=h({x:e.x,y:c},b,{minValues:d,maxValues:f,initialValues:u,gradientDifference:p,...O,...H}).parameterValues,D=[];for(let S of l){let{fromIndexCoupling:P}=S,M=S.signal.js.map((w,I)=>(w.coupling=x[P+I],w)),N=x[S.fromIndex],R=de([{delta:N,js:M}],s),F=x[S.fromIndex+1]*r.range+m,j=[];for(let{x:w,y:I}of R){let T={id:Ig(),x:w,y:F*I,width:0,shape:{...S.shape}};for(let Y=2;Y<S.parameters.length;Y++)T.shape[S.parameters[Y]]=x[S.fromIndex+Y];T.shape.fwhm*=s.frequency,T.width=kg(T.shape).fwhmToWidth(T.shape.fwhm),j.push(T)}D.push({delta:N,js:M,shape:{...j[0].shape},intensity:F,peaks:j})}return D}import{v4 as Bg}from"@lukeed/uuid";import{xMean as Xg}from"ml-spectra-processing";var Yo=(e,n)=>e.localeCompare(n),Lg=(e,n)=>{let t=`${e.diaIDs.join(" ")}${e.pathLength}`,i=`${n.diaIDs.join(" ")}${n.pathLength}`;return Yo(t,i)};function Wg(e){for(let n of e){if(!n.js)throw new Error("there is not js");if(!n.diaIDs)throw new Error("there is not diaIDs");for(let t of n.js){if(!t.diaIDs)throw new Error("there is not diaIDs");if(!t.pathLength)throw new Error("there is not pathLength")}}}function r6(e,n={}){Wg(e);let{joinCouplings:t={}}=n,{tolerance:i,ignoreDiaIDs:s}=t,o=JSON.parse(JSON.stringify(e)),a={};for(let l of o){l.js=l.js.sort(Lg);let c=`${l.diaIDs.join(" ")} ${l.js.map(g=>`${g.diaIDs.join(" ")} ${g.pathLength}`).sort(Yo).join(" ")}`;a[c]||(a[c]=[]),a[c].push(l)}let r=[];return Object.values(a).forEach(l=>{let m=[];for(let u=0;u<l[0].js.length;u++){let p=l[0].js[u];m.push({diaIDs:p.diaIDs,pathLength:p.pathLength,multiplicity:p.multiplicity,coupling:Xg(l.map(C=>C.js[u].coupling))})}let c=0,g=0;for(let{delta:u,nbAtoms:p}of l){if(typeof u!="number")return;c+=u,g+=p||0}let d={id:Bg(),nbAtoms:g,delta:c/l.length,diaIDs:l[0].diaIDs,atoms:l.map(u=>u.atoms||[]).flat(),js:m},f=l.map(u=>u.assignment).filter(u=>u).join(" ");f.length>0&&(d.assignment=f),r.push(d)}),r=r.map(l=>{let m=Je(l,{tolerance:i,ignoreDiaIDs:s});return m.js&&(m.multiplicity=m.js.length>0?m.js.map(c=>c.multiplicity).join(""):"s"),m}).sort((l,m)=>l.delta-m.delta),r}import{xSequentialFillFromTo as Yg}from"ml-spectra-processing";var Zg=Math.PI*2;function u6(e,n){let{lb:t=1,from:i=0,to:s=10,nbPoints:o=1024,frequency:a=400,maxClusterSize:r=8}=n,l=J(e);l.clusters=$(l,{frequency:a,maxClusterSize:r});let m=V(l,{frequency:a}),c=new Float64Array(o),g=new Float64Array(o),d=Math.abs(s-i),f=o/(d*a),u=Yg({size:o,from:0,to:f});for(let b of m){let{x:y,y:H}=b,h=y*a*Zg;for(let O=0;O<o;O++)c[O]+=H*Math.cos(h*u[O]),g[O]+=H*Math.sin(h*u[O])}let{windowData:p,...C}=Z({re:c,im:g},{pointsToShift:0,compose:{length:o,shapes:[{start:0,shape:{kind:"exponential",options:{dw:f/(o-1),lb:t}}}]}});return C}function Zo(e){return e.getAllAtoms()<1}import{Molecule as _g}from"openchemlib/full";function h6(e){return e?.match(/V[23]0/)?!Zo(_g.fromMolfile(e)):!1}var $e=[];for(let{label:e,value:n,names:t}of X)$e.push(e,n,...t);$e=$e.sort((e,n)=>n.length-e.length);function Ge(e){if(e=e.replace(/broad/g,""),e=e.replace(/br\.?/g,""),/^\s*$/.exec(e))return[];let n=new RegExp($e.join("|"),"g"),t=e.match(n);return t?t.map(i=>i.trim()):[e]}function Ke(e){let n=/ *(?<before>[^(]*?) *\( *(?<inside>.*?) *\) *(?<after>.*?) */.exec(e);return n?n.groups:{before:e,inside:"",after:""}}function Qe(e,n={}){let{nucleus:t,frequency:i,logger:s}=n,o=Ke(e);if(!o.before)return;let a=/.*?(?<from>-?[0-9.]+)-?(?<to>-?[0-9.]*).*/.exec(o.before);if(!a?.groups)return;let r=a.groups.to!=="",l=Number(a.groups.from),m=r?Number(a.groups.to):l,c=o.inside.split(/ *, */),g={delta:NaN,js:[]},d={from:l,to:m,signals:[g]},f=c.filter(b=>b.match(/^[0-9]+\s*H$/));f.length===1&&(d.integration=Number(f[0].replace("H","")));let u=c.filter(b=>b.match(/^([br ]*)\.*\s*[a-zA-Z]+\.*$/));if(u.length===1){let b=u[0];b==="m"?r?(g.delta=(l+m)/2,g.multiplicity=b):(g.delta=l,g.multiplicity=b):r||(g.delta=l,g.multiplicity=b)}else r?(g.delta=(l+m)/2,g.multiplicity="s"):(g.delta=l,g.multiplicity="s");let p=c.filter(b=>b.match(/(Hz|J|^[0-9.]+$)/)).map(b=>Number(b.replace(/J[0-9.]*\s*=/,"J =").replace(/[^0-9.]/g,""))),C=Ge(g.multiplicity||"");if(C.length===p.length)for(let b=0;b<C.length;b++)g.js?g.js.push({coupling:p[b],multiplicity:C[b]}):s.error(`A range has not couplings: ${e}`);if(d.from===d.to&&(d={...d,...Be(g,{nucleus:t,frequency:i})}),isNaN(d.from)||isNaN(d.to)){s.error(`A range could not be parsed: ${e}`);return}return d}function R6(e,n={}){let{logger:t}=n,i={info:{dimension:1},ranges:[],acsString:e,normalized:e.replace(/\.\s*$/,"").replace(/[\r\n\t]/g," ").replace(/[;:]/g,",").replace(/\}/g,")").replace(/\{/g,"(").replace(/[\u2011\u2012\u2013\u2014\u2015\u2212]/g,"-")};return Vg(i),Ug(i,n),t?.info(`Found: ${i.ranges.length} ranges`),i}function Ug(e,n={}){let{logger:t}=n;for(let i of e.parts)if(i.toLowerCase().includes("nmr"))Jg(e,i);else{e.info.frequency||(e.info.frequency=400,t?.warn("Frequency not defined, assuming 400 MHz")),e.info.nucleus||(e.info.nucleus="1H",t?.warn("Nucleus not defined, assuming 1H"));let s=Qe(i,{...e.info,logger:t});s&&e.ranges.push(s)}}function Jg(e,n){let t=Ke(n),i=t.before.replace(/[ -]*nmr[ -]*/i,"").replace(/[ -]/g,"");if(/^[0-9]+[A-Z][a-z]?$/.exec(i)&&(e.info.nucleus=i),/^[A-Z][a-z]?[0-9]+$/.exec(i)&&(e.info.nucleus=i.replace(/^([A-Z][a-z]?)([0-9]+)$/,"$2$1")),t.inside){let s=t.inside.split(/[,]/),o=s.filter(r=>/[0-9]{2}/.exec(r));if(o.length){let r=o[0].replace(/[^0-9]/g,"");r.length>1&&(e.info.frequency=Number(r))}let a=s.filter(r=>!r.match(/[0-9]{2}/));a.length&&(e.info.solvent=a[0])}}function Vg(e){let n=[],t=0;for(let a=0;a<e.normalized.length;a++)",;)".includes(e.normalized[a])&&(n.push(e.normalized.slice(t,a+1)),t=a+1);n.push(e.normalized.slice(t));let i=[],s="",o=0;for(let a of n)s+=a,o+=(a.match(/\(/g)||[]).length,o-=(a.match(/\)/g)||[]).length,o===0&&(i.push(s),s="");s&&i.push(s),i=i.filter(a=>!a.match(/^[,; ]*$/));for(let a=0;a<i.length;a++)i[a]=i[a].replace(/ *[,;]+$/,"").replace(/  +/g," ").trim();e.parts=i}import{gyromagneticRatio as _o}from"gyromagnetic-ratio";function I6(e){if(_o[e])return e;if(e.toLowerCase()==="proton")return"1H";let n=e.replace(/[^0-9]/g,"");if(!n)return e;for(let t in _o)if(t.includes(n))return t;return e}import{gsd as $g,optimizePeaks as Gg,joinBroadPeaks as Kg,setShape as Qg}from"ml-gsd";import{savitzkyGolay as e9}from"ml-signal-processing";import{xyExtract as t9,xNoiseSanPlot as n9,xAbsoluteMedian as i9,xMaxAbsoluteValue as Jo}from"ml-spectra-processing";function et(e,n){return Ee(e,{...n,convertTo:"hz"})}function Vo(e,n){let{from:t,to:i,frequency:s,noiseLevel:o,thresholdFactor:a=3,minMaxRatio:r=.05,broadRatio:l=25e-5,useSanPlot:m=!1,smoothY:c=!0,optimize:g=!1,factorLimits:d=4,realTopDetection:f=!0,shape:u={kind:"gaussian"},optimization:p={kind:"lm"},broadWidth:C=.25,sgOptions:b={},direction:y="positive"}=n,H=1/s/(e.x[1]-e.x[0]),h=Math.max(Math.round(H/2),5),{windowSize:O=h-h%2+1,polynomial:v=3}=b;if(!O)throw new dn({windowSize:O,ws:h,pointsPerHz:H,frequency:s,x:e.x.slice(0,2),sgOptions:b,autoWindowSizeFormula:"ws - (ws % 2) + 1",pointsPerHzFormula:"1 / frequency / (x[1] - x[0])"});if(e.x.length<O)return[];let x,{maxAbsDdY:D}=n;if(t!==void 0&&i!==void 0){if(!("maxAbsDdY"in n)){let M=e9(e,{windowSize:O,polynomial:v,derivative:2});D=Jo(M.data.y)}x=t9(e,{zones:[{from:t,to:i}]})}else x=e;let S=o9(x.y,{noiseLevel:o,useSanPlot:m,thresholdFactor:a}),P={shape:u,maxAbsDdY:D,frequency:s,broadWidth:C,optimize:g,factorLimits:d,maxCriteria:!0,sgOptions:{windowSize:O,polynomial:v},minMaxRatio:r,broadRatio:l,noiseLevel:S.positive,smoothY:c,optimization:p,realTopDetection:f};switch(y){case"positive":return gn(x,P);case"negative":return Uo(x,S,P);case"both":return[...gn(x,P),...Uo(x,S,P)];default:throw Error(`Unknown distribution ${y}`)}}function Uo(e,n,t){return t.noiseLevel=n.negative,t.maxCriteria=!1,gn(e,t)}function gn(e,n){let{shape:t,maxAbsDdY:i,frequency:s,broadWidth:o,optimize:a,maxCriteria:r,factorLimits:l,sgOptions:m,minMaxRatio:c,broadRatio:g,noiseLevel:d,smoothY:f,optimization:u,realTopDetection:p}=n,C=$g(e,{sgOptions:m,maxCriteria:r,minMaxRatio:c,noiseLevel:d,smoothY:f,realTopDetection:p}),b=Qg(C,{output:C,shape:t}),y=o?Kg(b,{shape:t,broadWidth:o,optimization:u,broadRatio:s9(C,{maxAbsDdY:i,broadRatio:g})}).map(cn):b.map(cn);return et(a?Gg(e,y,{shape:t,factorLimits:l,optimization:u}).map(cn):y,{frequency:s})}function s9(e,n={}){let{maxAbsDdY:t,broadRatio:i=.0025}=n;if(t&&e.length>0){let s=Jo(e.map(o=>o.ddY));return i*t/s}return i}function o9(e,n){let{noiseLevel:t,useSanPlot:i,thresholdFactor:s}=n,o=a=>typeof a=="number"?{positive:a,negative:-a}:a;return t?o(t):i?n9(e,{factorStd:s}):o(i9(e)*s)}function cn(e){let{id:n,shape:t,x:i,y:s,width:o}=e;return{id:n,x:i,y:s,width:o,shape:t}}var dn=class extends Error{constructor(n){super("windowSize must be an odd integer >= 5, check data property of this error for contextual information"),this.data=n}};import{xGetFromToIndex as H9,xyMaxYPoint as D9}from"ml-spectra-processing";import{v4 as ta}from"@lukeed/uuid";import{xyIntegration as y9}from"ml-spectra-processing";import{v4 as a9}from"@lukeed/uuid";function $o(e){e.sort((n,t)=>n.from-t.from);for(let n=0;n<e.length-1;n++){let t=e[n],i=e[n+1];t.to>i.from&&(t.id=a9(),t.to=Math.max(i.to,t.to),t.signals&&i.signals&&(t.signals=t.signals.concat(i.signals)),t.integration!==void 0&&(t.integration+=i.integration||0),e.splice(n+1,1),n--)}return e}var tt=["s","d","t","q","quint","h","sept","o","n"],r9=2.5,l9=1,m9={jAxis:"x",intensity:"intensity"};function c9(e){if(!("symRank"in e))throw new Error("Internal error, symRank was not calculated");if(!("mask"in e))throw new Error("Internal Error, mask was not added")}var nt={compilePattern:(e,n={})=>{let{jAxisKey:t=m9,symRatio:i=2.5}=n,s=p9(e,{...n,symRatio:i,maxError:r9,iteration:1,jAxisKey:t});if(s.multiplicity="m",s.asymmetric=!0,c9(s),s.symRank>=.95&&s.peaksComp.length<32){s.asymmetric=!1;let o,a,r,l=1,m=[];for(let c=0;c<9;c++){let g=b9(s,c),d=!1;if(g.length===1&&c===0)d=!0;else if(g.length<=1)continue;let f=C9(g);a=2**c;let u=null,p=1;for(;!d&&(u=u9(f,a))!==null&&p<400;){let C=new Array(u.length);l=1;for(let h=0;h<u.length;h++){C[h]=new Array(u[h]);for(let O=0;O<u[h];O++)C[h][O]=l++}m=[];let b=1;m.push(g[1].x-g[0].x),o=g[0].x,C[0].splice(0,1),C[1].splice(0,1),l=1;let y=2;for(r=2**c-1;m.length<c&&y<r&&l<g.length;){for(p+=1,b++;l<g.length&&C[l].length===0;)l++;if(l<g.length){m.push(g[l].x-g[0].x),C[l].splice(0,1),y++;for(let h=2;h<=b;h++){let O=0;for(let v=0;v<h;v++)O+=m[v];for(let v=1;v<C.length;v++)if(Math.abs(g[v].x-(o+O))<.25){C[v].splice(0,1),y++;break}}}}let H=f9(m);d=!0;for(let h=0;h<H.length;h++)H[h].intensity!==u[h]&&(d=!1)}d&&g9(s,m)}}for(let o of s.peaksComp)o.x/=s.observe,o.width*=s.observe;return s}};function g9(e,n){let t=e.peaksComp,i=t.length;e.startX=t[0].x/e.observe-t[0].width,e.stopX=t[i-1].x/e.observe+t[i-1].width,e.integralData.from=t[0].x/e.observe-t[0].width*3,e.integralData.to=t[i-1].x/e.observe+t[i-1].width*3,e.maskPattern=e.mask2,e.multiplicity=d9(e,n),e.pattern=e.multiplicity}function d9(e,n){let i="",s=1,o=[];if(n&&n.length>0){n.sort((r,l)=>l-r);for(let r=0;r<n.length-1;r++)Math.abs(n[r]-n[r+1])<.05?s++:(o.push({coupling:Math.abs(n[r]),multiplicity:tt[s]}),i+=tt[s],s=1);let a=n.length-1;o.push({coupling:Math.abs(n[a]),multiplicity:tt[s]}),i+=tt[s],e.nmrJs=o}else i="s",Math.abs(e.startX-e.stopX)*e.observe>16&&(i="br s");return i}function f9(e){let t=[{x:0,intensity:2**e.length}];for(let i of e)for(let s=t.length-1;s>=0;s--)t.push({x:t[s].x+i/2,intensity:t[s].intensity/2}),t[s].x=t[s].x-i/2,t[s].intensity=t[s].intensity/2;t.sort((i,s)=>i.x-s.x);for(let i=t.length-2;i>=0;i--)Math.abs(t[i].x-t[i+1].x)<.1&&(t[i].intensity+=t[i+1].intensity,t.splice(i+1,1));return t}function u9(e,n){let t=Math.ceil(e.values.length*.5),i=e.values.length,s=0,o;for(;s!==n;){for(o=!1;!o;)if(o=!0,e.currentIndex[e.active]++,e.currentIndex[e.active]>=e.values[e.active].length){if(e.active+1===t)return null;e.currentIndex[e.active]=0,o=!1,e.active++}else e.active=0;s=0;for(let a=0;a<t;a++)s+=e.values[a][e.currentIndex[a]]*2;e.values.length%2!==0&&(s-=e.values[t-1][e.currentIndex[t-1]])}if(s===n){let a=new Array(i);for(let r=0;r<t;r++)a[r]=e.values[r][e.currentIndex[r]],a[i-r-1]=e.values[r][e.currentIndex[r]];return a}return null}function C9(e){let n=new Array(e.length),t=new Array(e.length),i,s;n[0]=[1],n[e.length-1]=[1],t[0]=-1,t[e.length-1]=0;for(let o=1;o<e.length-1;o++){i=Math.round(e[o].intensity*.85),s=Math.round(e[o].intensity*1.15),n[o]=[];for(let a=i;a<=s;a++)n[o].push(a);t[o]=0}return{values:n,currentIndex:t,active:0}}function p9(e,n){let t=fn(e,n);if(!t.peaksComp)throw new Error("internal peaksComp was not created");let i=t.peaksComp,s=t.mask,o=e.delta;e.delta=(e.peaks[0].x+e.peaks[e.peaks.length-1].x)/2;let a=fn(e,n);if(!a.peaksComp)throw new Error("internal peaksComp was not created");return a.peaksComp.length>i.length?a:(e.delta=o,e.peaksComp=i,e.mask=s,t)}function fn(e,n){let{symRatio:t,iteration:i,jAxisKey:{jAxis:s,intensity:o}}=n,a=JSON.parse(JSON.stringify(e)),r,l,m,c,g,d=new Array(a.peaks.length);for(let D=0;D<d.length;D++){let S=a.peaks[D];d[D]={x:S[s]*a.observe,intensity:S[o],width:S.width/a.observe}}for(let D=d.length-2;D>=0;D--)Math.abs(d[D].x-d[D+1].x)<.25&&(d[D].x=d[D].x*d[D].intensity+d[D+1].x*d[D+1].intensity,d[D].intensity=d[D].intensity+d[D+1].intensity,d[D].x/=d[D].intensity,d[D].intensity/=2,d[D].width+=d[D+1].width,d.splice(D+1,1));a.peaksComp=d;let f=d.length,u=new Array(f);a.mask=u;let p=0,C=d.length-1,b=a.delta*a.observe,y=[(d[0].x+d[f-1].x)/2,1],H=Math.min(Go(Math.abs(b-y[0])),n.maxError),h=0;for(let D=0;D<f;D++)u[D]=!0,h+=d[D].intensity;for(;p<=C;){if(u[p]=!0,u[C]=!0,p===C)f>2&&Math.abs(d[p].x-b)>H&&(u[p]=!1);else if(r=Math.max(d[p].intensity,d[C].intensity),l=Math.min(d[p].intensity,d[C].intensity),c=r/l,c>t)d[p].intensity===l?(u[p]=!1,C++):(u[C]=!1,p--);else{let D=Math.abs(d[p].x-b),S=Math.abs(d[C].x-b);Math.abs(D-S)<H?(m=Math.min(d[p].intensity,d[C].intensity),g=Math.min(d[p].width,d[C].width),d[p].intensity=m,d[C].intensity=m,d[p].width=g,d[C].width=g,y=[y[0]+(d[C].x+d[p].x)/2,y[1]+1]):Math.max(D,S)===S?(u[C]=!1,p--):(u[p]=!1,C++)}if(p++,C--,i===1&&(b=Ko(d,u),isNaN(b)))return a.symRank=0,a;H=Go(Math.abs(b-y[0]/y[1]))}for(let D=f-1;D>=0;D--)u[D]===!1&&d.splice(D,1);if(b=Ko(d),isNaN(b))return a.symRank=0,a;a.delta=b/a.observe;let O=0,v=0;if(d.length>1){for(let D=Math.ceil(d.length/2)-1;D>=0;D--)O+=(3+Math.min(Math.abs(d[D].x-b),Math.abs(d[d.length-1-D].x-b)))/(3+Math.max(Math.abs(d[D].x-b),Math.abs(d[d.length-1-D].x-b)))*d[D].intensity,v+=d[D].intensity;O/=v}else d.length===1&&(O=1);let x=0;for(let D of d)x+=D.intensity;if(O-=(h-x)/h*.12,O>.8&&O<.97&&i<2)return fn(a,{...n,maxError:l9,iteration:2});if(d.length>1){let D;for(let S=Math.ceil(d.length/2)-1;S>=0;S--)D=(d[S].x-d[d.length-1-S].x)/2,d[S].x=b+D,d[d.length-1-S].x=b-D}return a.symRank=O,a}function Go(e){let n=e*2.5;return n<.75&&(n=.75),n>3&&(n=3),n}function b9(e,n){let t=JSON.parse(JSON.stringify(e.peaksComp)),i=0,s=0;for(let a of t)i+=a.intensity;i=2**n/i,e.mask2=e.mask.slice();let o=e.mask2.length-1;for(let a=t.length-1;a>=0;a--){for(t[a].intensity*=i;o>=0&&!e.mask2[o];)o--;t[a].intensity<.75?(t.splice(a,1),e.mask2[o]=!1):s+=t[a].intensity,o--}s=2**n/s;for(let a=t.length-1;a>=0;a--)t[a].intensity*=s;return t}function Ko(e,n=[]){let t=0,i=0,s;if(n.length>0)for(let o=0;o<e.length;o++)n[o]&&(s=Qo(e[o]),t+=s,i+=s*e[o].x);else for(let o of e)s=Qo(o),t+=s,i+=s*o.x;return i/t}function Qo(e){return Math.abs(e.intensity*e.width*1.57)}function h9(e){if(!e.mask)throw new Error("Internal Error, mask was not added");if(!e.mask2)throw new Error("Internal Error, mask2 was not added");if(!e.maskPattern)throw new Error("Internal Error, maskPattern was not added")}var ea=(e,n,t)=>({id:ta(),delta:NaN,nbPeaks:1,kind:"signal",startX:e.x-e.width/n,stopX:e.x+e.width/n,observe:n,nucleus:t,integralData:{from:e.x-e.width*3/n,to:e.x+e.width*3/n,value:0},peaks:[{x:e.x,intensity:e.y,width:e.width}]});function na(e,n,t={}){let{symRatio:i=1.5,integrationSum:s=100,joinOverlapRanges:o=!0,clean:a=.4,compile:r=!0,integralType:l="sum",frequency:m=400,frequencyCluster:c=16,keepPeaks:g=!1,nucleus:d="1H"}=t,f={integrationSum:s,integralType:l,frequencyCluster:c,frequency:m,nucleus:d};if(n.length===0)return[];e.x[0]>e.x[1]&&(e.x=e.x.reverse(),e.y=e.y.reverse());let u=He(e,n,f);if(a)for(let C=0;C<u.length;C++)Math.abs(u[C].integralData.value)<a&&u.splice(C,1);if(r){let C,b;for(let y=0;y<u.length;y++){u[y]=nt.compilePattern(u[y],{symRatio:i});let H=u[y];if(H.maskPattern&&H.multiplicity!=="m"&&H.multiplicity!==""){h9(H),C=0,b=0;let h=[];for(let O=H.maskPattern.length-1;O>=0;O--)if(b+=un(H.peaks[O],m),!H.maskPattern[O]){let v=H.peaks.splice(O,1)[0];h.push({x:v.x,y:v.intensity,width:v.width}),H.mask.splice(O,1),H.mask2.splice(O,1),H.maskPattern.splice(O,1),H.nbPeaks--,C+=un(v,m)}if(h.length>0){C=C*H.integralData.value/b,H.integralData.value-=C;let O=[];for(let x=h.length-1;x>=0;x--)O.push(h[x]);f.integrationSum=Math.abs(C);let v=He(e,O,f);for(let x of v)u.push(x)}}}ia(u,s)}if(u.sort((C,b)=>b.delta-C.delta),a)for(let C=u.length-1;C>=0;C--)Math.abs(u[C].integralData.value)<a&&u.splice(C,1);let p=[];for(let C=0;C<u.length;C++){let b=u[C],y={id:ta(),from:b.integralData.from,to:b.integralData.to,integration:b.integralData.value},H={delta:b.delta,kind:b.kind||"signal",multiplicity:b.multiplicity};g&&(H.peaks=b.peaks.map(h=>{let O={y:h.intensity,...h};return delete O.intensity,O})),b.nmrJs&&(H.js=b.nmrJs),y.signals=[H],p[C]=y}return o&&(p=$o(p)),p}function He(e,n,t={}){let{frequencyCluster:i=16,integrationSum:s=100,integralType:o="sum",frequency:a=400,nucleus:r="1H"}=t,l=ea(n[0],a,r),m,c=[],g={x:Number.MIN_SAFE_INTEGER},d=i/a;for(let f of n){if(Math.abs(f.x-g.x)>d)l=ea(f,a,r),f.kind&&(l.kind=f.kind),c.push(l);else{let u=f.x+f.width/a;l.stopX=Math.max(l.stopX,u),l.startX=Math.min(l.startX,u),l.nbPeaks++,l.peaks.push({x:f.x,intensity:f.y,width:f.width}),l.integralData.from=Math.min(l.integralData.from,f.x-f.width*3/a),l.integralData.to=Math.max(l.integralData.to,f.x+f.width*3/a),f.kind&&(l.kind=f.kind)}g=f}for(let f of c){m=f.peaks;let u=f.integralData,p=0,C=0;for(let b of m){let y=un(b,a);p+=b.x*y,C+=y}f.delta=p/C,o==="sum"?u.value=y9(e,{from:u.from,to:u.to}):u.value=C}return s>0&&ia(c,s),c}function un(e,n){return Math.abs(e.intensity*e.width/n*1.57)}function ia(e,n){let t=0,i=0;for(let s of e)i+=Math.abs(Math.round(s.integralData.value));if(i!==n){t=n/i;for(let s of e)s.integralData.value*=t}}function l7(e,n){let{from:t,to:i}=n.peakPicking,{fromIndex:s,toIndex:o}=H9(e.x,{from:t,to:i});if(o-s<7)return n.logger?.info("Too small window for accurate multiplicity determination"),[{from:e.x[s],to:e.x[o],signals:[{delta:D9(e,{from:s,to:o}).x,multiplicity:"",js:[]}]}];let a=Vo(e,n.peakPicking);return a=Ys(a,n.impurities),na(e,a,n.ranges)}import{optimizePeaks as O9}from"ml-gsd";function u7(e,n,t){let{frequency:i}=t,s=ze(n,{frequency:i}),o=O9(e,s,t);return et(o,{frequency:i,output:o})}import{levenbergMarquardt as x9}from"ml-levenberg-marquardt";import{BaseRegression as S9}from"ml-regression-base";import{xyCheck as v9}from"ml-spectra-processing";var P9={damping:1.5,maxIterations:100,errorTolerance:1e-8};function h7(e,n={}){v9(e,{minLength:2});let{optimization:t={}}=n,{options:i={},shapeFunc:s=N9}=t,{x:o,y:a}=e,r=o.length-1,l=o[r],m=a[r],c=[a[0]-a[0]*.5,0],g=[m+m*.5,l],d=[m,(c[1]+g[1])*.5],f=x9(e,s,{initialValues:d,minValues:c,maxValues:g,...P9,...i}),[u,p]=f.parameterValues;return{relaxationT1:p,fullMagnetization:u,regression:new Cn(u,p)}}function N9(e){let[n,t]=e;return i=>n*(1-2*Math.exp(-i/t))}var Cn=class extends S9{constructor(n,t){super(),this.relaxationT1=t,this.fullMagnetization=n}_predict(n){return this.fullMagnetization*(1-2*Math.exp(-n/this.relaxationT1))}};import{ExponentialRegression as M9}from"ml-regression-exponential";import{xyCheck as j9}from"ml-spectra-processing";function x7(e){j9(e,{minLength:2});let{x:n,y:t}=e,i=new M9(n,t),{A:s,B:o}=i.toJSON();return{regression:i,rateConstant:s,initialConcentration:o}}import{v4 as R9}from"@lukeed/uuid";function it(e){let n=[];for(let t of e){let i=[Number.MAX_VALUE,0],s=[Number.MAX_VALUE,0];for(let o of t.peaks||[])o.minX<i[0]&&(i[0]=o.minX),o.maxX>i[1]&&(i[1]=o.maxX),o.minY<s[0]&&(s[0]=o.minY),o.maxY>s[1]&&(s[1]=o.maxY);n.push({id:R9(),x:{from:i[0],to:i[1]},y:{from:s[0],to:s[1]},signals:[t]})}return n}function j7(e,n){let t=sa(e,n);return it(t)}import{v4 as Z9}from"@lukeed/uuid";import{isAnyArray as _9}from"is-any-array";import*as at from"ml-matrix-convolution";import*as fa from"ml-matrix-peaks-finder";import U9 from"ml-simple-clustering";import{v4 as F9}from"@lukeed/uuid";var{parse:A9,stringify:w9}=JSON;function st(e,n={}){let{output:t=A9(w9(e))}=n;for(let i of t)"id"in i||(i.id=F9());return t}import{levenbergMarquardt as I9}from"ml-levenberg-marquardt";import{Gaussian2D as T9}from"ml-peak-shape-generator";var ot=[-1,-1,-1,0,0,1,1,1],pn=[-1,0,1,-1,1,-1,0,1],k9=[-2,-2,-2,-2,-2,-1,-1,0,0,1,1,2,2,2,2,2],E9=[-2,-1,0,1,2,-2,2,-2,2,-2,2,-2,-1,0,1,2];function aa(e,n){let{nCols:t,absoluteData:i,originalData:s,minX:o,maxX:a,minY:r,maxY:l}=n;for(let m=0;m<e.length;m++){let c=Math.round(e[m].x),g=Math.round(e[m].y),d=c+g*t,{index:f,isMax:u}=oa(i,{xIndex:c,yIndex:g,nCols:t,shell:1});d=u?f:oa(i,{xIndex:c,yIndex:g,nCols:t,shell:2}).index;let p=z9(s,{nCols:t,index:d,minY:r,maxY:l,minX:o,maxX:a});e[m]=Object.assign(e[m],p)}return e}function oa(e,n){let{xIndex:t,yIndex:i,shell:s,nCols:o}=n,a=t+i*o,[r,l]=s>1?[k9,E9]:[ot,pn],m=!1;for(let c=0;c<r.length;c++){let g=t+r[c],d=i+l[c];if(e[g+d*o]>=e[a]){m=!0;let f=g+d*o;for(let u=0;u<pn.length;u++){let p=g+ot[u],C=d+pn[u];if(e[p+C*o]>e[f]){m=!1;break}}m&&(a=f)}}return{index:a,isMax:m}}function z9(e,n){let{nCols:t,index:i,minY:s,maxY:o,minX:a,maxX:r}=n,l=e.length/t,m=(r-a)/(t-1),c=(o-s)/(l-1),g=i%t,d=(i-g)/t,f=1,u=1,p=Number.MIN_SAFE_INTEGER,C=new Array(ot.length+1),b=new Array(ot.length+1);for(let D=-1,S=0;D<2;D++)for(let P=-1;P<2;P++,b[S]=S++){let M=e[g+P+(d+D)*t];p<M&&(p=M),C[f+P+(u+D)*3]=M}for(let D=0;D<C.length;D++)C[D]/=p;let y=[f+1,u+1,1.5,1,1],H=[f-1,u-1,-1.5,.001,.001],h=[f,u,C[f+u*3],.2,.2],O=[1e-4,1e-4,.001,.001,.001],v=q9(m,c,3),x=I9({x:b,y:C},v,{damping:1.5,maxIterations:100,errorTolerance:1e-8,initialValues:h,gradientDifference:O,maxValues:y,minValues:H}).parameterValues;return{x:x[0]+g-1,y:x[1]+d-1,z:x[2]*p}}function q9(e,n,t){let i=new T9;return s=>o=>{let a=s.length/5,r=0,l=o%t,m=(o-l)/t;for(let c=0;c<a;c++)i.fwhm={x:s[c+3*a],y:s[c+4*a]},r+=s[c+2*a]*i.fct((l-s[c])*e,(m-s[c+a])*n);return r}}function la(e={}){let{sigma:n=1.4,xLength:t=9,yLength:i=9}=e,s=-40/ra(0,0,n),o=(t-1)/2,a=(i-1)/2,r=new Array(t);for(let l=0;l<t;l++){r[l]=new Array(i);for(let m=0;m<i;m++)r[l][m]=ra(l-o,m-a,n)*s}return r}var ra=(e,n,t)=>{let i=-(e**2+n**2)/2/t**2;return-(1/Math.PI/t**4)*(1+i)*Math.exp(i)};function ma(e,n){let t=Number.NEGATIVE_INFINITY;for(let i=e.length-1;i>=0;i--)Math.abs(e[i].z)>t&&(t=Math.abs(e[i].z));t*=n;for(let i=e.length-1;i>=0;i--)Math.abs(e[i].z)<t&&e.splice(i,1);return e}function ca(e){let n=L9(e),t=e.slice(),i;for(let a=t.length-1;a>=0;a--){let r=t[a];if(r.peaks&&r.peaks.length>1&&n[a][1]++,n[a][0]===1){let l=ga(t,n,r,-1,!0);l>=0&&(n[a][1]+=2,n[l][1]+=2)}}for(let a=t.length-1;a>=0;a--){let r=t[a];n[a][0]===0&&(i=X9(t,n,r,!0),n[a][1]+=i)}let s=0;for(let a=t.length-1;a>=0;a--)n[a][0]!==0&&n[a][1]>2&&(s++,s+=B9(t,n,t[a],n[a])),n[a][1]>=2&&n[a][0]===0&&s++;let o=new Array(s);s--;for(let a=t.length-1;a>=0;a--)(n[a][0]!==0&&n[a][1]>2||n[a][0]===0&&n[a][1]>1)&&(o[s--]=t[a]);return o}function B9(e,n,t,i){let s=ga(e,n,t,-i[0],!0),o=0,a,r=null;s<0&&(a={x:{nucleus:t.x.nucleus,resolution:t.x.resolution,delta:t.y.delta},y:{nucleus:t.y.nucleus,resolution:t.y.resolution,delta:t.x.delta},peaks:[{x:t.y.delta,y:t.x.delta,z:1}]},e.push(a),r=[-i[0],i[1]],n.push(r),o++);let l,m=!1,c=!1;for(let g=e.length-1;g>=0;g--)l=e[g],n[g][0]===0&&(Math.abs(l.x.delta-t.x.delta)<.05&&(m=!0),Math.abs(l.y.delta-t.y.delta)<.05&&(c=!0));return m||(a={x:{delta:t.y.delta,nucleus:t.x.nucleus,resolution:t.x.resolution},y:{delta:t.x.delta,nucleus:t.y.nucleus,resolution:t.y.resolution},peaks:[{x:t.x.delta,y:t.x.delta,z:1}]},a.peaks=[{x:t.x.delta,y:t.x.delta,z:1}],e.push(a),r=[0,i[1]],n.push(r),o++),c||(a={x:{delta:t.y.delta,nucleus:t.x.nucleus,resolution:t.x.resolution},y:{delta:t.y.delta,nucleus:t.y.nucleus,resolution:t.y.resolution},peaks:[{x:t.y.delta,y:t.y.delta,z:1}]},e.push(a),r=[0,i[1]],n.push(r),o++),o}function X9(e,n,t,i){let s=0,o=t.x.delta*4,a=[],r=[],l;for(let m=e.length-1;m>=0;m--)l=e[m],n[m][0]!==0&&(Math.abs(l.x.delta-t.x.delta)<.05?(s++,i&&n[m][1]++,a.push(m),o+=l.x.delta):Math.abs(l.y.delta-t.y.delta)<.05&&(s++,i&&n[m][1]++,r.push(m),o+=l.y.delta));if(o/=a.length+r.length+4,a.length>0)for(let m=a.length-1;m>=0;m--)e[a[m]].x.delta=o;if(r.length>0)for(let m=r.length-1;m>=0;m--)e[r[m]].y.delta=o;return t.x.delta=o,t.y.delta=o,s}function ga(e,n,t,i,s){for(let o=e.length-1;o>=0;o--)if(n[o][0]===i&&W9(t,e[o],s)<.05){if(s){let a=t.x.delta,r=e[o].x.delta;e[o].y.delta=a,t.y.delta=r}else{let a=(e[o].x.delta+t.x.delta)/2,r=(e[o].y.delta+t.y.delta)/2;e[o].x.delta=a,e[o].y.delta=r,t.x.delta=a,t.y.delta=r}return o}return-1}function L9(e){let n=new Array(e.length);for(let t=e.length-1;t>=0;t--)if(n[t]=[0,0],Math.abs(e[t].x.delta-e[t].y.delta)<=.05){n[t][1]=1;let i=(e[t].x.delta*2+e[t].y.delta)/3;e[t].x.delta=i,e[t].y.delta=i}else e[t].x.delta-e[t].y.delta>0?n[t][0]=1:n[t][0]=-1;return n}function W9(e,n,t){return Math.sqrt(t?(e.x.delta-n.y.delta)**2+(e.y.delta-n.x.delta)**2:(e.x.delta-n.x.delta)**2+(e.y.delta-n.y.delta)**2)}function da(e,n){let{minX:t,maxX:i,minY:s,maxY:o}=e,a=n.width,r=e.z[0].length,l=e.z.length,m=(o-s)/(l-1),c=(i-t)/(r-1),g=a-l,d=Math.max(a-r,0);d%2&&d++,g%2&&g++;let f=d/2,u=g/2,p=[];for(let C=0;C<l+g;C++)p.push(new Float64Array(r+d));for(let C=0;C<l;C++)for(let b=0;b<r;b++)p[C+u].set(e.z[C],f);return{...e,z:p,minX:t-f*c,maxX:i+f*c,minY:s-u*m,maxY:o+u*m}}var J9=[[0,0,1,2,2,2,1,0,0],[0,1,4,7,7,7,4,1,0],[1,4,5,3,0,3,5,4,1],[2,7,3,-12,-23,-12,3,7,2],[2,7,0,-23,-40,-23,0,7,2],[2,7,3,-12,-23,-12,3,7,2],[1,4,5,3,0,3,5,4,1],[0,1,3,7,7,7,3,1,0],[0,0,1,2,2,2,1,0,0]];function sa(e,n){let{sizeToPad:t=14,realTopDetection:i=!0,nuclei:s=["1H","1H"],observedFrequencies:o,enhanceSymmetry:a=!1,clean:r=!0,maxPercentCutOff:l=.03,tolerances:m=[24,24],convolutionByFFT:c=!0,kernel:g}=n,{thresholdFactor:d=.5}=n;if(!_9(o))throw new Error("observedFrequencies is mandatory");d=d===0?1:Math.abs(d);let f=e.z[0].length,u=e.z.length;u<t&&(e=da(e,{width:t}),f=e.z[0].length,u=e.z.length);let p=new Float64Array(f*u),C=new Float64Array(f*u);for(let O=0;O<u;O++){let v=e.z[O];for(let x=0;x<f;x++){let D=O*f+x;p[D]=Math.abs(v[x]),C[D]=v[x]}}let b=g?la(g):J9,y=c?at.fft(p,b,{rows:u,cols:f}):at.direct(p,b,{rows:u,cols:f}),H=fa.findPeaks2DRegion(p,{originalData:C,filteredData:y,rows:u,cols:f,nStdDev:d});r&&(H=ma(H,l));let h=V9(st(H),{nRows:u,nCols:f,minX:e.minX,maxX:e.maxX,minY:e.minY,maxY:e.maxY,absoluteData:p,originalData:C,tolerances:m,nuclei:s,observedFrequencies:o,realTopDetection:i});return a&&(h=ca(h)),h}function V9(e,n){let{nCols:t,nRows:i,absoluteData:s,originalData:o,observedFrequencies:a,tolerances:r,nuclei:l,realTopDetection:m,minY:c,maxY:g,minX:d,maxX:f}=n,[u,p]=l,[C,b]=r,[y,H]=a,h=(g-c)/(i-1),O=(f-d)/(t-1);m&&(e=aa(e,{nCols:t,absoluteData:s,originalData:o,minX:d,maxX:f,minY:c,maxY:g}));for(let S=e.length-1;S>=0;S--){let{x:P,y:M}=e[S];e[S].x=d+O*P,e[S].y=c+h*M,e[S].minX=d+O*e[S].minX,e[S].minY=c+h*e[S].minY,e[S].maxX=d+O*e[S].maxX,e[S].maxY=c+h*e[S].maxY}let v=[];for(let S=0;S<e.length;S++)for(let P=S;P<e.length;P++)Math.abs(e[S].x-e[P].x)*y<C&&Math.abs(e[S].y-e[P].y)*H<b?v.push(1):v.push(0);let x=U9(v),D=[];if(x)for(let S of x){let P={id:Z9(),x:{delta:0,nucleus:u,resolution:O},y:{delta:0,nucleus:p,resolution:h},peaks:[]},M=[],N=0;for(let R=0;R<S.length;R++)S[R]===1&&(M.push(e[R]),P.x.delta+=e[R].x*e[R].z,P.y.delta+=e[R].y*e[R].z,N+=e[R].z);P.x.delta/=N,P.y.delta/=N,P.peaks=M,D.push(P)}return D}var{parse:$9,stringify:G9}=JSON;function V7(e,n={}){let{reference:t=0,getZones:i=!1,referenceMaxShiftError:s=.08,tolerances:o=[10,100],nuclei:a=["1H","1H"],observedFrequencies:r=[400,400],jAnalyzer:l={jAxisKey:{jAxis:"y",intensity:"z"}}}=n,m=K9(e,{observedFrequencies:r,tolerances:o,nuclei:a,jAnalyzer:l}),c=[];for(let g of m){let d=g.y.delta;Math.abs(d-t)>s||c.push(g)}return c=st(c),i?it(c):c}function K9(e,n){let{observedFrequencies:t,tolerances:i,nuclei:s,jAnalyzer:o}=n,a={observedFrequencies:t,tolerances:i,nuclei:s,dx:e[0].x.resolution,dy:e[0].y.resolution},r=.02*t[0],l=[];for(let m of e){let c=[];for(let g of m.peaks||[])c.push({...g,width:r});c.sort((g,d)=>g.y-d.y),l.push({nbPeaks:c.length,multiplicity:"",pattern:"",startX:c[0].y-r,stopX:c[c.length-1].y+r,delta:m.y.delta,observe:t[1],integralData:{value:-1,from:Number.MAX_SAFE_INTEGER,to:Number.MIN_SAFE_INTEGER},peaks:c})}for(let m=0;m<e.length;m++){let c=nt.compilePattern(l[m],o);if(c.maskPattern&&c.multiplicity!=="m"&&c.multiplicity!==""){let g=[];for(let d=c.maskPattern.length-1;d>=0;d--)if(!c.maskPattern[d]){let f=c.peaks.splice(d,1)[0];g.push(f),c.mask.splice(d,1),c.mask2?.splice(d,1),c.maskPattern.splice(d,1),c.nbPeaks--}if(g.length>0){g.reverse();let d=Q9(g,a);for(let f of d)l.push(f)}}}return e.sort((m,c)=>c.x.delta-m.x.delta),e}function Q9(e,n){let{observedFrequencies:t}=n,i=$9(G9(e)),s=.02*t[0],o=[],a={nbPeaks:i.length,multiplicity:"",pattern:"",startX:i[0].x-s,stopX:i[i.length-1].x+s,delta:0,observe:t[1],integralData:{value:-1,from:Number.MAX_SAFE_INTEGER,to:Number.MIN_SAFE_INTEGER},peaks:[]},r=[],l=0,m=0;for(let c of i)a.nbPeaks++,c.width||(c.width=.02),r.push(c),m+=c.x*c.intensity,l+=c.intensity;return a.delta=m/l,a.peaks=r,o.push(a),o}import{v4 as ed}from"@lukeed/uuid";async function Q7(e="https://docs.google.com/spreadsheets/d/1uwyq_L38PMRWCcT4If_EhPbHKyY3q_2tpjV8vr5_zh0/edit?usp=sharing",n={}){let{format:t="tsv"}=n;e.includes("google.com")&&(e=`https://googledocs.cheminfo.org/spreadsheets/d/${td(e)}/export?format=tsv`);let i,s=await fetch(e);switch(t){case"tsv":i=nd(await s.text());break;case"json":i=await s.json();break;default:throw new Error("unknown database format")}let o=[];for(let a of i.data){let r={id:ed(),smiles:"",solvent:"",nucleus:"",jcampURL:"",names:[],meta:{},ranges:[]};for(let l=0;l<a.length;l++)switch(i.kinds[l]){case"smiles":r.smiles=a[l];break;case"solvent":r.solvent=a[l];break;case"nucleus":r.nucleus=a[l];break;case"jcampURL":r.jcampURL=a[l];break;case"name":r.names&&r.names.push(a[l]);break;case"meta":r.meta&&(r.meta[i.labels[l]]=a[l]);break;case"signal":{let m=Qe(a[l]);m&&r.ranges.push(m);break}default:throw new Error(`Unknown column kind: ${i.kinds[l]}`)}o.push(r)}return o}function td(e){return e.replace(/.*\/(?<uuid>[^/]{20,50}).*/,"$<uuid>")}function nd(e){let n=e.split(/\r?\n/).filter(o=>!/^\s*$/.exec(o)).map(o=>o.split("	").map(a=>a.trim())),t=n[0],i=n[1],s=n.slice(2);return{labels:t,kinds:i,data:s}}var t8=[{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:171.69,assignment:"CO"}],from:171.685,to:171.695},{signals:[{delta:20.13,assignment:"CH\u2083"}],from:20.125,to:20.134999999999998}],nucleus:"13C",solvent:"THF-d\u2088",id:"c647453c-30a3-4743-b982-7e05ad6a4b5e"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:204.19,assignment:"CO"}],from:204.185,to:204.195},{signals:[{delta:30.17,assignment:"CH\u2083"}],from:30.165000000000003,to:30.175}],nucleus:"13C",solvent:"THF-d\u2088",id:"47453c30-a327-43b9-827e-05ad6a4b5ee9"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:116.79,assignment:"CN"}],from:116.78500000000001,to:116.795},{signals:[{delta:.45,assignment:"CH\u2083"}],from:.445,to:.455}],nucleus:"13C",solvent:"THF-d\u2088",id:"453c30a3-2743-4982-be05-ad6a4b5ee993"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.84,assignment:"CH"}],from:128.835,to:128.845}],nucleus:"13C",solvent:"THF-d\u2088",id:"3c30a327-43b9-427e-85ad-6a4b5ee993c8"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:67.5,assignment:"(CH\u2083)\u2083C"}],from:67.495,to:67.505},{signals:[{delta:30.57,assignment:"(CH\u2083)\u2083C"}],from:30.565,to:30.575}],nucleus:"13C",solvent:"THF-d\u2088",id:"30a32743-b982-4e05-ad6a-4b5ee993c878"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:125.69,assignment:"CO\u2082"}],from:125.685,to:125.695}],nucleus:"13C",solvent:"THF-d\u2088",id:"a32743b9-827e-45ad-aa4b-5ee993c8784f"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:193.37,assignment:"CS\u2082"}],from:193.365,to:193.375}],nucleus:"13C",solvent:"THF-d\u2088",id:"2743b982-7e05-4d6a-8b5e-e993c8784fdf"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.89,assignment:"CCl\u2084"}],from:96.885,to:96.895}],nucleus:"13C",solvent:"THF-d\u2088",id:"43b9827e-05ad-4a4b-9ee9-93c8784fdf0b"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:79.24,assignment:"CH"}],from:79.235,to:79.24499999999999}],nucleus:"13C",solvent:"THF-d\u2088",id:"b9827e05-ad6a-4b5e-a993-c8784fdf0b20"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:71.34,assignment:"CH\u2082"}],from:71.33500000000001,to:71.345}],nucleus:"13C",solvent:"THF-d\u2088",id:"827e05ad-6a4b-4ee9-93c8-784fdf0b20e0"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.58,assignment:"CH\u2082"}],from:27.575,to:27.584999999999997}],nucleus:"13C",solvent:"THF-d\u2088",id:"7e05ad6a-4b5e-4993-8878-4fdf0b20e0a9"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:44.64,assignment:"CH\u2082"}],from:44.635,to:44.645}],nucleus:"13C",solvent:"THF-d\u2088",id:"05ad6a4b-5ee9-43c8-b84f-df0b20e0a9d7"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:54.67,assignment:"CH\u2082"}],from:54.665,to:54.675000000000004}],nucleus:"13C",solvent:"THF-d\u2088",id:"ad6a4b5e-e993-4878-8fdf-0b20e0a9d783"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.49,assignment:"CH\u2083"}],from:15.485,to:15.495000000000001},{signals:[{delta:66.14,assignment:"CH\u2082"}],from:66.135,to:66.145}],nucleus:"13C",solvent:"THF-d\u2088",id:"6a4b5ee9-93c8-484f-9f0b-20e0a9d783a6"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.72,assignment:"CH\u2083"}],from:58.714999999999996,to:58.725},{signals:[{delta:71.17,assignment:"CH\u2082"}],from:71.165,to:71.175},{signals:[{delta:72.72,assignment:"CH\u2082"}],from:72.715,to:72.725}],nucleus:"13C",solvent:"THF-d\u2088",id:"4b5ee993-c878-4fdf-8b20-e0a9d783a609"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:161.96,assignment:"CH"}],from:161.955,to:161.965},{signals:[{delta:35.65,assignment:"CH\u2083"}],from:35.644999999999996,to:35.655},{signals:[{delta:30.7,assignment:"CH\u2083"}],from:30.695,to:30.705}],nucleus:"13C",solvent:"THF-d\u2088",id:"5ee993c8-784f-4f0b-a0e0-a9d783a6095a"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.65,assignment:"CH\u2082"}],from:67.64500000000001,to:67.655}],nucleus:"13C",solvent:"THF-d\u2088",id:"e993c878-4fdf-4b20-a0a9-d783a6095add"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.72,assignment:"CH\u2083"}],from:58.714999999999996,to:58.725},{signals:[{delta:72.58,assignment:"CH\u2082"}],from:72.575,to:72.585}],nucleus:"13C",solvent:"THF-d\u2088",id:"93c8784f-df0b-40e0-a9d7-83a6095add5b"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.79,assignment:"CH\u2083"}],from:6.785,to:6.795}],nucleus:"13C",solvent:"THF-d\u2088",id:"c8784fdf-0b20-40a9-9783-a6095add5b63"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.9,assignment:"CH\u2083"}],from:18.895,to:18.904999999999998},{signals:[{delta:57.6,assignment:"CH\u2082"}],from:57.595,to:57.605000000000004}],nucleus:"13C",solvent:"THF-d\u2088",id:"784fdf0b-20e0-49d7-83a6-095add5b63fc"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:20.45,assignment:"CH\u2083CO"}],from:20.445,to:20.455},{signals:[{delta:170.32,assignment:"CO"}],from:170.315,to:170.325},{signals:[{delta:60.3,assignment:"CH\u2082"}],from:60.294999999999995,to:60.305},{signals:[{delta:14.37,assignment:"CH\u2083"}],from:14.364999999999998,to:14.375}],nucleus:"13C",solvent:"THF-d\u2088",id:"4fdf0b20-e0a9-4783-a609-5add5b63fc7d"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:123.09,assignment:"CH\u2082"}],from:123.08500000000001,to:123.095}],nucleus:"13C",solvent:"THF-d\u2088",id:"df0b20e0-a9d7-43a6-895a-dd5b63fc7d55"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.35,assignment:"CH\u2082"}],from:64.345,to:64.35499999999999}],nucleus:"13C",solvent:"THF-d\u2088",id:"0b20e0a9-d783-4609-9add-5b63fc7d5583"},{names:["H grease"],smiles:"",ranges:[{signals:[{delta:30.45,assignment:"CH\u2082"}],from:30.445,to:30.455}],nucleus:"13C",solvent:"THF-d\u2088",id:"20e0a9d7-83a6-495a-9d5b-63fc7d55838e"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:131.88,assignment:"C"}],from:131.875,to:131.885},{signals:[{delta:16.71,assignment:"CH\u2083"}],from:16.705000000000002,to:16.715}],nucleus:"13C",solvent:"THF-d\u2088",id:"e0a9d783-a609-4add-9b63-fc7d55838ec5"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.22,assignment:"CH\u2083"}],from:14.215,to:14.225000000000001},{signals:[{delta:23.33,assignment:"CH\u2082(2,5)"}],from:23.325,to:23.334999999999997},{signals:[{delta:32.34,assignment:"CH\u2082(3,4)"}],from:32.335,to:32.345000000000006}],nucleus:"13C",solvent:"THF-d\u2088",id:"a9d783a6-095a-4d5b-a3fc-7d55838ec5f2"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:1.83,assignment:"CH\u2083"}],from:1.8250000000000002,to:1.835}],nucleus:"13C",solvent:"THF-d\u2088",id:"d783a609-5add-4b63-bc7d-55838ec5f2d7"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.89,assignment:"CH\u2083"}],from:36.885,to:36.895}],nucleus:"13C",solvent:"THF-d\u2088",id:"83a6095a-dd5b-43fc-bd55-838ec5f2d7e0"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.72,assignment:"CH(2)"}],from:135.715,to:135.725},{signals:[{delta:122.2,assignment:"CH(4,5)"}],from:122.19500000000001,to:122.205}],nucleus:"13C",solvent:"THF-d\u2088",id:"a6095add-5b63-4c7d-9583-8ec5f2d7e00d"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.9,assignment:"CH\u2084"}],from:-4.905,to:-4.8950000000000005}],nucleus:"13C",solvent:"THF-d\u2088",id:"095add5b-63fc-4d55-838e-c5f2d7e00d46"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.64,assignment:"CH\u2083"}],from:49.635,to:49.645}],nucleus:"13C",solvent:"THF-d\u2088",id:"5add5b63-fc7d-4583-8ec5-f2d7e00d46aa"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:62.49,assignment:"CH\u2083"}],from:62.485,to:62.495000000000005}],nucleus:"13C",solvent:"THF-d\u2088",id:"dd5b63fc-7d55-438e-85f2-d7e00d46aac8"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.18,assignment:"CH\u2083"}],from:14.174999999999999,to:14.185},{signals:[{delta:23,assignment:"CH\u2082(2,4)"}],from:22.995,to:23.005},{signals:[{delta:34.87,assignment:"CH\u2082(3)"}],from:34.864999999999995,to:34.875}],nucleus:"13C",solvent:"THF-d\u2088",id:"5b63fc7d-5583-4ec5-b2d7-e00d46aac848"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.6,assignment:"CH\u2083"}],from:16.595000000000002,to:16.605},{signals:[{delta:16.82,assignment:"CH\u2082"}],from:16.815,to:16.825}],nucleus:"13C",solvent:"THF-d\u2088",id:"63fc7d55-838e-45f2-97e0-0d46aac8487f"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.7,assignment:"CH\u2083"}],from:25.695,to:25.705},{signals:[{delta:66.14,assignment:"CH"}],from:66.135,to:66.145}],nucleus:"13C",solvent:"THF-d\u2088",id:"fc7d5583-8ec5-42d7-a00d-46aac8487fd1"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.27,assignment:"CH\u2083"}],from:19.265,to:19.275},{signals:[{delta:115.74,assignment:"CH\u2082"}],from:115.735,to:115.74499999999999},{signals:[{delta:134.02,assignment:"CH"}],from:134.01500000000001,to:134.025}],nucleus:"13C",solvent:"THF-d\u2088",id:"7d55838e-c5f2-47e0-8d46-aac8487fd181"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:150.57,assignment:"CH(2,6)"}],from:150.565,to:150.575},{signals:[{delta:124.08,assignment:"CH(3,5)"}],from:124.075,to:124.085},{signals:[{delta:135.99,assignment:"CH(4)"}],from:135.985,to:135.995}],nucleus:"13C",solvent:"THF-d\u2088",id:"55838ec5-f2d7-400d-86aa-c8487fd1810e"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:118.03,assignment:"CH(2,5)"}],from:118.025,to:118.035},{signals:[{delta:107.74,assignment:"CH(3,4)"}],from:107.735,to:107.74499999999999}],nucleus:"13C",solvent:"THF-d\u2088",id:"838ec5f2-d7e0-4d46-aac8-487fd1810efe"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:45.82,assignment:"CH\u2082(2,5)"}],from:45.815,to:45.825},{signals:[{delta:26.17,assignment:"CH\u2082(3,4)"}],from:26.165000000000003,to:26.175}],nucleus:"13C",solvent:"THF-d\u2088",id:"8ec5f2d7-e00d-46aa-8848-7fd1810efe87"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:1.2,assignment:"CH\u2083"}],from:1.195,to:1.2049999999999998}],nucleus:"13C",solvent:"THF-d\u2088",id:"c5f2d7e0-0d46-4ac8-887f-d1810efe8736"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:68.03,assignment:"CH\u2082(2,5)"}],from:68.025,to:68.035},{signals:[{delta:26.19,assignment:"CH\u2082(3,4)"}],from:26.185000000000002,to:26.195}],nucleus:"13C",solvent:"THF-d\u2088",id:"f2d7e00d-46aa-4848-bfd1-810efe87365c"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.29,assignment:"CH\u2083"}],from:21.285,to:21.294999999999998},{signals:[{delta:138.24,assignment:"C(1)"}],from:138.235,to:138.245},{signals:[{delta:129.47,assignment:"CH(2,6)"}],from:129.465,to:129.475},{signals:[{delta:128.71,assignment:"CH(3,5)"}],from:128.705,to:128.715},{signals:[{delta:125.84,assignment:"CH(4)"}],from:125.83500000000001,to:125.845}],nucleus:"13C",solvent:"THF-d\u2088",id:"d7e00d46-aac8-487f-9181-0efe87365cbd"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:12.51,assignment:"CH\u2083"}],from:12.504999999999999,to:12.515},{signals:[{delta:47.18,assignment:"CH\u2082"}],from:47.175,to:47.185}],nucleus:"13C",solvent:"THF-d\u2088",id:"e00d46aa-c848-4fd1-810e-fe87365cbd0a"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:175.85,assignment:"CO"}],from:175.845,to:175.855},{signals:[{delta:20.91,assignment:"CH\u2083"}],from:20.905,to:20.915}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"0d46aac8-487f-4181-8efe-87365cbd0a06"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:206.78,assignment:"CO"}],from:206.775,to:206.785},{signals:[{delta:31,assignment:"CH\u2083"}],from:30.995,to:31.005}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"46aac848-7fd1-410e-be87-365cbd0a06f1"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:116.92,assignment:"CN"}],from:116.915,to:116.925},{signals:[{delta:2.03,assignment:"CH\u2083"}],from:2.025,to:2.0349999999999997}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"aac8487f-d181-4efe-8736-5cbd0a06f100"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.68,assignment:"CH"}],from:128.675,to:128.685}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"c8487fd1-810e-4e87-b65c-bd0a06f10074"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:69.11,assignment:"(CH\u2083)\u2083C"}],from:69.105,to:69.115},{signals:[{delta:31.46,assignment:"(CH\u2083)\u2083C"}],from:31.455000000000002,to:31.465}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"487fd181-0efe-4736-9cbd-0a06f10074bd"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:125.26,assignment:"CO\u2082"}],from:125.25500000000001,to:125.265}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"7fd1810e-fe87-465c-bd0a-06f10074bda3"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:192.95,assignment:"CS\u2082"}],from:192.945,to:192.95499999999998}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"d1810efe-8736-4cbd-8a06-f10074bda34e"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.52,assignment:"CCl\u2084"}],from:96.515,to:96.52499999999999}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"810efe87-365c-4d0a-86f1-0074bda34e74"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:77.99,assignment:"CH"}],from:77.985,to:77.99499999999999}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"0efe8736-5cbd-4a06-b100-74bda34e743f"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:70.47,assignment:"CH\u2082"}],from:70.465,to:70.475}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"fe87365c-bd0a-46f1-8074-bda34e743f14"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.38,assignment:"CH\u2082"}],from:27.375,to:27.384999999999998}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"87365cbd-0a06-4100-b4bd-a34e743f14ab"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:44.35,assignment:"CH\u2082"}],from:44.345,to:44.355000000000004}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"365cbd0a-06f1-4074-bda3-4e743f14ab0c"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:54.24,assignment:"CH\u2082"}],from:54.235,to:54.245000000000005}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"5cbd0a06-f100-44bd-a34e-743f14ab0cda"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.44,assignment:"CH\u2083"}],from:15.434999999999999,to:15.445},{signals:[{delta:66.11,assignment:"CH\u2082"}],from:66.105,to:66.115}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"bd0a06f1-0074-4da3-8e74-3f14ab0cdadc"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.95,assignment:"CH\u2083"}],from:58.945,to:58.955000000000005},{signals:[{delta:70.7,assignment:"CH\u2082"}],from:70.69500000000001,to:70.705},{signals:[{delta:72.25,assignment:"CH\u2082"}],from:72.245,to:72.255}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"0a06f100-74bd-434e-b43f-14ab0cdadc97"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:162.57,assignment:"CH"}],from:162.565,to:162.575},{signals:[{delta:36.56,assignment:"CH\u2083"}],from:36.555,to:36.565000000000005},{signals:[{delta:31.39,assignment:"CH\u2083"}],from:31.385,to:31.395}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"06f10074-bda3-4e74-bf14-ab0cdadc97a5"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.47,assignment:"CH\u2082"}],from:67.465,to:67.475}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"f10074bd-a34e-443f-94ab-0cdadc97a5ce"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:59.02,assignment:"CH\u2083"}],from:59.015,to:59.025000000000006},{signals:[{delta:72.24,assignment:"CH\u2082"}],from:72.235,to:72.24499999999999}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"0074bda3-4e74-4f14-ab0c-dadc97a5ce56"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.91,assignment:"CH\u2083"}],from:6.905,to:6.915}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"74bda34e-743f-44ab-8cda-dc97a5ce5615"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.69,assignment:"CH\u2083"}],from:18.685000000000002,to:18.695},{signals:[{delta:58.57,assignment:"CH\u2082"}],from:58.565,to:58.575}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"bda34e74-3f14-4b0c-9adc-97a5ce5615a7"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:21.15,assignment:"CH\u2083CO"}],from:21.145,to:21.154999999999998},{signals:[{delta:171.24,assignment:"CO"}],from:171.235,to:171.245},{signals:[{delta:60.63,assignment:"CH\u2082"}],from:60.625,to:60.635000000000005},{signals:[{delta:14.37,assignment:"CH\u2083"}],from:14.364999999999998,to:14.375}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"a34e743f-14ab-4cda-9c97-a5ce5615a721"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:123.2,assignment:"CH\u2082"}],from:123.19500000000001,to:123.205}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"4e743f14-ab0c-4adc-97a5-ce5615a72147"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.08,assignment:"CH\u2082"}],from:64.075,to:64.085}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"743f14ab-0cda-4c97-a5ce-5615a7214768"},{names:["H grease"],smiles:"",ranges:[{signals:[{delta:30.14,assignment:"CH\u2082"}],from:30.135,to:30.145}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"3f14ab0c-dadc-47a5-8e56-15a72147682a"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:132.09,assignment:"C"}],from:132.085,to:132.095},{signals:[{delta:16.93,assignment:"CH\u2083"}],from:16.925,to:16.935}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"14ab0cda-dc97-45ce-9615-a72147682a4c"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.28,assignment:"CH\u2083"}],from:14.274999999999999,to:14.285},{signals:[{delta:23.07,assignment:"CH\u2082(2,5)"}],from:23.065,to:23.075},{signals:[{delta:32.01,assignment:"CH\u2082(3,4)"}],from:32.004999999999995,to:32.015}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"ab0cdadc-97a5-4e56-95a7-2147682a4c11"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:1.96,assignment:"CH\u2083"}],from:1.955,to:1.9649999999999999}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"0cdadc97-a5ce-4615-a721-47682a4c118a"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.99,assignment:"CH\u2083"}],from:36.985,to:36.995000000000005}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"dadc97a5-ce56-45a7-a147-682a4c118af0"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.76,assignment:"CH(2)"}],from:135.755,to:135.765},{signals:[{delta:122.16,assignment:"CH(4,5)"}],from:122.155,to:122.16499999999999}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"dc97a5ce-5615-4721-8768-2a4c118af087"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.33,assignment:"CH\u2084"}],from:-4.335,to:-4.325}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"97a5ce56-15a7-4147-a82a-4c118af0876b"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:50.45,assignment:"CH\u2083"}],from:50.445,to:50.455000000000005}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"a5ce5615-a721-4768-aa4c-118af0876bb8"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:63.03,assignment:"CH\u2083"}],from:63.025,to:63.035000000000004}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"ce5615a7-2147-482a-8c11-8af0876bb83f"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.24,assignment:"CH\u2083"}],from:14.235,to:14.245000000000001},{signals:[{delta:22.77,assignment:"CH\u2082(2,4)"}],from:22.765,to:22.775},{signals:[{delta:34.57,assignment:"CH\u2082(3)"}],from:34.565,to:34.575}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"5615a721-4768-4a4c-918a-f0876bb83f65"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.63,assignment:"CH\u2083"}],from:16.625,to:16.634999999999998},{signals:[{delta:16.63,assignment:"CH\u2082"}],from:16.625,to:16.634999999999998}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"15a72147-682a-4c11-8af0-876bb83f6561"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.43,assignment:"CH\u2083"}],from:25.425,to:25.435},{signals:[{delta:64.67,assignment:"CH"}],from:64.665,to:64.675}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"a7214768-2a4c-418a-b087-6bb83f6561b9"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.47,assignment:"CH\u2083"}],from:19.465,to:19.474999999999998},{signals:[{delta:115.7,assignment:"CH\u2082"}],from:115.69500000000001,to:115.705},{signals:[{delta:134.21,assignment:"CH"}],from:134.205,to:134.215}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"2147682a-4c11-4af0-876b-b83f6561b9c7"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:150.27,assignment:"CH(2,6)"}],from:150.26500000000001,to:150.275},{signals:[{delta:124.06,assignment:"CH(3,5)"}],from:124.055,to:124.065},{signals:[{delta:136.16,assignment:"CH(4)"}],from:136.155,to:136.165}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"47682a4c-118a-4087-abb8-3f6561b9c7fc"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:117.93,assignment:"CH(2,5)"}],from:117.92500000000001,to:117.935},{signals:[{delta:108.02,assignment:"CH(3,4)"}],from:108.015,to:108.02499999999999}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"682a4c11-8af0-476b-b83f-6561b9c7fccf"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:47.02,assignment:"CH\u2082(2,5)"}],from:47.015,to:47.025000000000006},{signals:[{delta:25.83,assignment:"CH\u2082(3,4)"}],from:25.825,to:25.834999999999997}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"2a4c118a-f087-4bb8-bf65-61b9c7fccf26"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:1.22,assignment:"CH\u2083"}],from:1.215,to:1.2249999999999999}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"4c118af0-876b-483f-a561-b9c7fccf2640"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:68.16,assignment:"CH\u2082(2,5)"}],from:68.155,to:68.16499999999999},{signals:[{delta:25.98,assignment:"CH\u2082(3,4)"}],from:25.975,to:25.985}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"118af087-6bb8-4f65-a1b9-c7fccf26404a"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.53,assignment:"CH\u2083"}],from:21.525000000000002,to:21.535},{signals:[{delta:138.36,assignment:"C(1)"}],from:138.35500000000002,to:138.365},{signals:[{delta:129.35,assignment:"CH(2,6)"}],from:129.345,to:129.355},{signals:[{delta:128.54,assignment:"CH(3,5)"}],from:128.535,to:128.545},{signals:[{delta:125.62,assignment:"CH(4)"}],from:125.61500000000001,to:125.625}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"8af0876b-b83f-4561-b9c7-fccf26404a60"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:12.12,assignment:"CH\u2083"}],from:12.114999999999998,to:12.125},{signals:[{delta:46.75,assignment:"CH\u2082"}],from:46.745,to:46.755}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"f0876bb8-3f65-41b9-87fc-cf26404a6070"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:175.99,assignment:"CO"}],from:175.985,to:175.995},{signals:[{delta:20.81,assignment:"CH\u2083"}],from:20.805,to:20.814999999999998}],nucleus:"13C",solvent:"CDCl\u2083",id:"876bb83f-6561-49c7-bccf-26404a607083"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:207.07,assignment:"CO"}],from:207.065,to:207.075},{signals:[{delta:30.92,assignment:"CH\u2083"}],from:30.915000000000003,to:30.925}],nucleus:"13C",solvent:"CDCl\u2083",id:"6bb83f65-61b9-47fc-8f26-404a607083f1"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:116.43,assignment:"CN"}],from:116.42500000000001,to:116.435},{signals:[{delta:1.89,assignment:"CH\u2083"}],from:1.885,to:1.8949999999999998}],nucleus:"13C",solvent:"CDCl\u2083",id:"b83f6561-b9c7-4ccf-a640-4a607083f11b"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.37,assignment:"CH"}],from:128.365,to:128.375}],nucleus:"13C",solvent:"CDCl\u2083",id:"3f6561b9-c7fc-4f26-804a-607083f11b7d"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:69.15,assignment:"(CH\u2083)\u2083C"}],from:69.14500000000001,to:69.155},{signals:[{delta:31.25,assignment:"(CH\u2083)\u2083C"}],from:31.245,to:31.255}],nucleus:"13C",solvent:"CDCl\u2083",id:"6561b9c7-fccf-4640-8a60-7083f11b7d3b"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:124.99,assignment:"CO\u2082"}],from:124.985,to:124.99499999999999}],nucleus:"13C",solvent:"CDCl\u2083",id:"61b9c7fc-cf26-404a-a070-83f11b7d3ba3"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:192.83,assignment:"CS\u2082"}],from:192.82500000000002,to:192.835}],nucleus:"13C",solvent:"CDCl\u2083",id:"b9c7fccf-2640-4a60-b083-f11b7d3ba3da"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.34,assignment:"CCl\u2084"}],from:96.33500000000001,to:96.345}],nucleus:"13C",solvent:"CDCl\u2083",id:"c7fccf26-404a-4070-83f1-1b7d3ba3da5d"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:77.36,assignment:"CH"}],from:77.355,to:77.365}],nucleus:"13C",solvent:"CDCl\u2083",id:"fccf2640-4a60-4083-b11b-7d3ba3da5d5a"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:70.55,assignment:"CH\u2082"}],from:70.545,to:70.55499999999999}],nucleus:"13C",solvent:"CDCl\u2083",id:"cf26404a-6070-43f1-9b7d-3ba3da5d5a2b"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:26.94,assignment:"CH\u2082"}],from:26.935000000000002,to:26.945}],nucleus:"13C",solvent:"CDCl\u2083",id:"26404a60-7083-411b-bd3b-a3da5d5a2be5"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:43.5,assignment:"CH\u2082"}],from:43.495,to:43.505}],nucleus:"13C",solvent:"CDCl\u2083",id:"404a6070-83f1-4b7d-bba3-da5d5a2be58a"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:53.52,assignment:"CH\u2082"}],from:53.515,to:53.525000000000006}],nucleus:"13C",solvent:"CDCl\u2083",id:"4a607083-f11b-4d3b-a3da-5d5a2be58a57"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.2,assignment:"CH\u2083"}],from:15.194999999999999,to:15.205},{signals:[{delta:65.91,assignment:"CH\u2082"}],from:65.905,to:65.91499999999999}],nucleus:"13C",solvent:"CDCl\u2083",id:"607083f1-1b7d-4ba3-9a5d-5a2be58a5735"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:59.01,assignment:"CH\u2083"}],from:59.004999999999995,to:59.015},{signals:[{delta:70.51,assignment:"CH\u2082"}],from:70.50500000000001,to:70.515},{signals:[{delta:71.9,assignment:"CH\u2082"}],from:71.89500000000001,to:71.905}],nucleus:"13C",solvent:"CDCl\u2083",id:"7083f11b-7d3b-43da-9d5a-2be58a57358a"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:162.62,assignment:"CH"}],from:162.615,to:162.625},{signals:[{delta:36.5,assignment:"CH\u2083"}],from:36.495,to:36.505},{signals:[{delta:31.45,assignment:"CH\u2083"}],from:31.445,to:31.455}],nucleus:"13C",solvent:"CDCl\u2083",id:"83f11b7d-3ba3-4a5d-9a2b-e58a57358a50"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.14,assignment:"CH\u2082"}],from:67.135,to:67.145}],nucleus:"13C",solvent:"CDCl\u2083",id:"f11b7d3b-a3da-4d5a-abe5-8a57358a5082"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:59.08,assignment:"CH\u2083"}],from:59.074999999999996,to:59.085},{signals:[{delta:71.84,assignment:"CH\u2082"}],from:71.83500000000001,to:71.845}],nucleus:"13C",solvent:"CDCl\u2083",id:"1b7d3ba3-da5d-4a2b-a58a-57358a508247"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.89,assignment:"CH\u2083"}],from:6.885,to:6.895}],nucleus:"13C",solvent:"CDCl\u2083",id:"7d3ba3da-5d5a-4be5-8a57-358a508247d3"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.41,assignment:"CH\u2083"}],from:18.405,to:18.415},{signals:[{delta:58.28,assignment:"CH\u2082"}],from:58.275,to:58.285000000000004}],nucleus:"13C",solvent:"CDCl\u2083",id:"3ba3da5d-5a2b-458a-9735-8a508247d342"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:21.04,assignment:"CH\u2083CO"}],from:21.035,to:21.044999999999998},{signals:[{delta:171.36,assignment:"CO"}],from:171.35500000000002,to:171.365},{signals:[{delta:60.49,assignment:"CH\u2082"}],from:60.485,to:60.495000000000005},{signals:[{delta:14.19,assignment:"CH\u2083"}],from:14.184999999999999,to:14.195}],nucleus:"13C",solvent:"CDCl\u2083",id:"a3da5d5a-2be5-4a57-b58a-508247d342ae"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:123.13,assignment:"CH\u2082"}],from:123.125,to:123.13499999999999}],nucleus:"13C",solvent:"CDCl\u2083",id:"da5d5a2b-e58a-4735-8a50-8247d342ae5c"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:63.79,assignment:"CH\u2082"}],from:63.785,to:63.795}],nucleus:"13C",solvent:"CDCl\u2083",id:"5d5a2be5-8a57-458a-9082-47d342ae5cde"},{names:["H grease"],smiles:"",ranges:[{signals:[{delta:29.71,assignment:"CH\u2082"}],from:29.705000000000002,to:29.715}],nucleus:"13C",solvent:"CDCl\u2083",id:"5a2be58a-5735-4a50-8247-d342ae5cde4b"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:132.21,assignment:"C"}],from:132.205,to:132.215},{signals:[{delta:16.98,assignment:"CH\u2083"}],from:16.975,to:16.985}],nucleus:"13C",solvent:"CDCl\u2083",id:"2be58a57-358a-4082-87d3-42ae5cde4b68"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.14,assignment:"CH\u2083"}],from:14.135,to:14.145000000000001},{signals:[{delta:22.7,assignment:"CH\u2082(2,5)"}],from:22.695,to:22.705},{signals:[{delta:31.64,assignment:"CH\u2082(3,4)"}],from:31.635,to:31.645}],nucleus:"13C",solvent:"CDCl\u2083",id:"e58a5735-8a50-4247-9342-ae5cde4b68dc"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:1.97,assignment:"CH\u2083"}],from:1.965,to:1.9749999999999999}],nucleus:"13C",solvent:"CDCl\u2083",id:"8a57358a-5082-47d3-82ae-5cde4b68dcdd"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.87,assignment:"CH\u2083"}],from:36.864999999999995,to:36.875}],nucleus:"13C",solvent:"CDCl\u2083",id:"57358a50-8247-4342-ae5c-de4b68dcdd84"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.38,assignment:"CH(2)"}],from:135.375,to:135.385},{signals:[{delta:122,assignment:"CH(4,5)"}],from:121.995,to:122.005}],nucleus:"13C",solvent:"CDCl\u2083",id:"358a5082-47d3-42ae-9cde-4b68dcdd840b"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.63,assignment:"CH\u2084"}],from:-4.635,to:-4.625}],nucleus:"13C",solvent:"CDCl\u2083",id:"8a508247-d342-4e5c-9e4b-68dcdd840bbc"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:50.41,assignment:"CH\u2083"}],from:50.404999999999994,to:50.415}],nucleus:"13C",solvent:"CDCl\u2083",id:"508247d3-42ae-4cde-8b68-dcdd840bbc20"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:62.5,assignment:"CH\u2083"}],from:62.495,to:62.505}],nucleus:"13C",solvent:"CDCl\u2083",id:"8247d342-ae5c-4e4b-a8dc-dd840bbc20eb"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.08,assignment:"CH\u2083"}],from:14.075,to:14.085},{signals:[{delta:22.38,assignment:"CH\u2082(2,4)"}],from:22.375,to:22.384999999999998},{signals:[{delta:34.16,assignment:"CH\u2082(3)"}],from:34.154999999999994,to:34.165}],nucleus:"13C",solvent:"CDCl\u2083",id:"47d342ae-5cde-4b68-9cdd-840bbc20eb13"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.63,assignment:"CH\u2083"}],from:16.625,to:16.634999999999998},{signals:[{delta:16.37,assignment:"CH\u2082"}],from:16.365000000000002,to:16.375}],nucleus:"13C",solvent:"CDCl\u2083",id:"d342ae5c-de4b-48dc-9d84-0bbc20eb13e5"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.14,assignment:"CH\u2083"}],from:25.135,to:25.145},{signals:[{delta:64.5,assignment:"CH"}],from:64.495,to:64.505}],nucleus:"13C",solvent:"CDCl\u2083",id:"42ae5cde-4b68-4cdd-840b-bc20eb13e528"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.5,assignment:"CH\u2083"}],from:19.495,to:19.505},{signals:[{delta:115.74,assignment:"CH\u2082"}],from:115.735,to:115.74499999999999},{signals:[{delta:133.91,assignment:"CH"}],from:133.905,to:133.915}],nucleus:"13C",solvent:"CDCl\u2083",id:"ae5cde4b-68dc-4d84-8bbc-20eb13e528c4"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:149.9,assignment:"CH(2,6)"}],from:149.895,to:149.905},{signals:[{delta:123.75,assignment:"CH(3,5)"}],from:123.745,to:123.755},{signals:[{delta:135.96,assignment:"CH(4)"}],from:135.955,to:135.965}],nucleus:"13C",solvent:"CDCl\u2083",id:"5cde4b68-dcdd-440b-bc20-eb13e528c490"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:117.77,assignment:"CH(2,5)"}],from:117.765,to:117.77499999999999},{signals:[{delta:107.98,assignment:"CH(3,4)"}],from:107.97500000000001,to:107.985}],nucleus:"13C",solvent:"CDCl\u2083",id:"de4b68dc-dd84-4bbc-a0eb-13e528c4904e"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:46.93,assignment:"CH\u2082(2,5)"}],from:46.925,to:46.935},{signals:[{delta:25.56,assignment:"CH\u2082(3,4)"}],from:25.555,to:25.564999999999998}],nucleus:"13C",solvent:"CDCl\u2083",id:"4b68dcdd-840b-4c20-ab13-e528c4904ed4"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:1.19,assignment:"CH\u2083"}],from:1.185,to:1.1949999999999998}],nucleus:"13C",solvent:"CDCl\u2083",id:"68dcdd84-0bbc-40eb-93e5-28c4904ed4ee"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:67.97,assignment:"CH\u2082(2,5)"}],from:67.965,to:67.975},{signals:[{delta:25.62,assignment:"CH\u2082(3,4)"}],from:25.615000000000002,to:25.625}],nucleus:"13C",solvent:"CDCl\u2083",id:"dcdd840b-bc20-4b13-a528-c4904ed4ee46"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.46,assignment:"CH\u2083"}],from:21.455000000000002,to:21.465},{signals:[{delta:137.89,assignment:"C(1)"}],from:137.885,to:137.89499999999998},{signals:[{delta:129.07,assignment:"CH(2,6)"}],from:129.065,to:129.075},{signals:[{delta:128.26,assignment:"CH(3,5)"}],from:128.255,to:128.265},{signals:[{delta:125.33,assignment:"CH(4)"}],from:125.325,to:125.335}],nucleus:"13C",solvent:"CDCl\u2083",id:"dd840bbc-20eb-43e5-a8c4-904ed4ee46af"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:11.61,assignment:"CH\u2083"}],from:11.604999999999999,to:11.615},{signals:[{delta:46.25,assignment:"CH\u2082"}],from:46.245,to:46.255}],nucleus:"13C",solvent:"CDCl\u2083",id:"840bbc20-eb13-4528-8490-4ed4ee46afba"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:175.3,assignment:"CO"}],from:175.29500000000002,to:175.305},{signals:[{delta:20.27,assignment:"CH\u2083"}],from:20.265,to:20.275}],nucleus:"13C",solvent:"toluene- d\u2088",id:"0bbc20eb-13e5-48c4-904e-d4ee46afbaa8"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:204,assignment:"CO"}],from:203.995,to:204.005},{signals:[{delta:30.03,assignment:"CH\u2083"}],from:30.025000000000002,to:30.035}],nucleus:"13C",solvent:"toluene- d\u2088",id:"bc20eb13-e528-4490-8ed4-ee46afbaa8bc"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:115.76,assignment:"CN"}],from:115.75500000000001,to:115.765},{signals:[{delta:.03,assignment:"CH\u2083"}],from:.024999999999999998,to:.034999999999999996}],nucleus:"13C",solvent:"toluene- d\u2088",id:"20eb13e5-28c4-404e-94ee-46afbaa8bc5f"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.57,assignment:"CH"}],from:128.565,to:128.575}],nucleus:"13C",solvent:"toluene- d\u2088",id:"eb13e528-c490-4ed4-ae46-afbaa8bc5f24"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:68.12,assignment:"(CH\u2083)\u2083C"}],from:68.11500000000001,to:68.125},{signals:[{delta:30.49,assignment:"(CH\u2083)\u2083C"}],from:30.485,to:30.494999999999997}],nucleus:"13C",solvent:"toluene- d\u2088",id:"13e528c4-904e-44ee-86af-baa8bc5f244f"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:124.86,assignment:"CO\u2082"}],from:124.855,to:124.865}],nucleus:"13C",solvent:"toluene- d\u2088",id:"e528c490-4ed4-4e46-afba-a8bc5f244f0d"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:192.71,assignment:"CS\u2082"}],from:192.705,to:192.715}],nucleus:"13C",solvent:"toluene- d\u2088",id:"28c4904e-d4ee-46af-baa8-bc5f244f0d84"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.57,assignment:"CCl\u2084"}],from:96.565,to:96.57499999999999}],nucleus:"13C",solvent:"toluene- d\u2088",id:"c4904ed4-ee46-4fba-a8bc-5f244f0d84af"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:77.89,assignment:"CH"}],from:77.885,to:77.895}],nucleus:"13C",solvent:"toluene- d\u2088",id:"904ed4ee-46af-4aa8-bc5f-244f0d84af33"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:70.86,assignment:"CH\u2082"}],from:70.855,to:70.865}],nucleus:"13C",solvent:"toluene- d\u2088",id:"4ed4ee46-afba-48bc-9f24-4f0d84af331d"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.31,assignment:"CH\u2082"}],from:27.305,to:27.314999999999998}],nucleus:"13C",solvent:"toluene- d\u2088",id:"d4ee46af-baa8-4c5f-a44f-0d84af331dd1"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:43.4,assignment:"CH\u2082"}],from:43.394999999999996,to:43.405}],nucleus:"13C",solvent:"toluene- d\u2088",id:"ee46afba-a8bc-4f24-8f0d-84af331dd118"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:53.47,assignment:"CH\u2082"}],from:53.464999999999996,to:53.475}],nucleus:"13C",solvent:"toluene- d\u2088",id:"46afbaa8-bc5f-444f-8d84-af331dd1185b"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.47,assignment:"CH\u2083"}],from:15.465,to:15.475000000000001},{signals:[{delta:65.94,assignment:"CH\u2082"}],from:65.935,to:65.945}],nucleus:"13C",solvent:"toluene- d\u2088",id:"afbaa8bc-5f24-4f0d-84af-331dd1185b40"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.62,assignment:"CH\u2083"}],from:58.614999999999995,to:58.625},{signals:[{delta:70.92,assignment:"CH\u2082"}],from:70.915,to:70.925},{signals:[{delta:72.39,assignment:"CH\u2082"}],from:72.385,to:72.395}],nucleus:"13C",solvent:"toluene- d\u2088",id:"baa8bc5f-244f-4d84-af33-1dd1185b401d"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:161.93,assignment:"CH"}],from:161.925,to:161.935},{signals:[{delta:35.22,assignment:"CH\u2083"}],from:35.214999999999996,to:35.225},{signals:[{delta:30.64,assignment:"CH\u2083"}],from:30.635,to:30.645}],nucleus:"13C",solvent:"toluene- d\u2088",id:"a8bc5f24-4f0d-44af-b31d-d1185b401da2"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.17,assignment:"CH\u2082"}],from:67.165,to:67.175}],nucleus:"13C",solvent:"toluene- d\u2088",id:"bc5f244f-0d84-4f33-9dd1-185b401da2e1"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.63,assignment:"CH\u2083"}],from:58.625,to:58.635000000000005},{signals:[{delta:72.25,assignment:"CH\u2082"}],from:72.245,to:72.255}],nucleus:"13C",solvent:"toluene- d\u2088",id:"5f244f0d-84af-431d-9118-5b401da2e1b2"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.94,assignment:"CH\u2083"}],from:6.9350000000000005,to:6.945}],nucleus:"13C",solvent:"toluene- d\u2088",id:"244f0d84-af33-4dd1-985b-401da2e1b2c1"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.78,assignment:"CH\u2083"}],from:18.775000000000002,to:18.785},{signals:[{delta:57.81,assignment:"CH\u2082"}],from:57.805,to:57.815000000000005}],nucleus:"13C",solvent:"toluene- d\u2088",id:"4f0d84af-331d-4118-9b40-1da2e1b2c1aa"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:20.46,assignment:"CH\u2083CO"}],from:20.455000000000002,to:20.465},{signals:[{delta:170.02,assignment:"CO"}],from:170.01500000000001,to:170.025},{signals:[{delta:60.08,assignment:"CH\u2082"}],from:60.074999999999996,to:60.085},{signals:[{delta:14.23,assignment:"CH\u2083"}],from:14.225,to:14.235000000000001}],nucleus:"13C",solvent:"toluene- d\u2088",id:"0d84af33-1dd1-485b-801d-a2e1b2c1aa92"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:122.92,assignment:"CH\u2082"}],from:122.915,to:122.925}],nucleus:"13C",solvent:"toluene- d\u2088",id:"84af331d-d118-4b40-9da2-e1b2c1aa92ee"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.29,assignment:"CH\u2082"}],from:64.28500000000001,to:64.295}],nucleus:"13C",solvent:"toluene- d\u2088",id:"af331dd1-185b-401d-a2e1-b2c1aa92ee65"},{names:["H grease"],smiles:"",ranges:[{signals:[{delta:30.31,assignment:"CH\u2082"}],from:30.305,to:30.314999999999998}],nucleus:"13C",solvent:"toluene- d\u2088",id:"331dd118-5b40-4da2-a1b2-c1aa92ee6524"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:131.72,assignment:"C"}],from:131.715,to:131.725},{signals:[{delta:16.84,assignment:"CH\u2083"}],from:16.835,to:16.845}],nucleus:"13C",solvent:"toluene- d\u2088",id:"1dd1185b-401d-42e1-b2c1-aa92ee6524e2"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.34,assignment:"CH\u2083"}],from:14.334999999999999,to:14.345},{signals:[{delta:23.12,assignment:"CH\u2082(2,5)"}],from:23.115000000000002,to:23.125},{signals:[{delta:32.06,assignment:"CH\u2082(3,4)"}],from:32.055,to:32.065000000000005}],nucleus:"13C",solvent:"toluene- d\u2088",id:"d1185b40-1da2-41b2-81aa-92ee6524e29b"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:1.99,assignment:"CH\u2083"}],from:1.985,to:1.9949999999999999}],nucleus:"13C",solvent:"toluene- d\u2088",id:"185b401d-a2e1-42c1-aa92-ee6524e29b74"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.8,assignment:"CH\u2083"}],from:36.794999999999995,to:36.805}],nucleus:"13C",solvent:"toluene- d\u2088",id:"5b401da2-e1b2-41aa-92ee-6524e29b749f"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.57,assignment:"CH(2)"}],from:135.565,to:135.575},{signals:[{delta:122.13,assignment:"CH(4,5)"}],from:122.125,to:122.13499999999999}],nucleus:"13C",solvent:"toluene- d\u2088",id:"401da2e1-b2c1-4a92-ae65-24e29b749f72"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.34,assignment:"CH\u2084"}],from:-4.345,to:-4.335}],nucleus:"13C",solvent:"toluene- d\u2088",id:"1da2e1b2-c1aa-42ee-a524-e29b749f721b"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.9,assignment:"CH\u2083"}],from:49.894999999999996,to:49.905}],nucleus:"13C",solvent:"toluene- d\u2088",id:"a2e1b2c1-aa92-4e65-a4e2-9b749f721baa"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:61.14,assignment:"CH\u2083"}],from:61.135,to:61.145}],nucleus:"13C",solvent:"toluene- d\u2088",id:"e1b2c1aa-92ee-4524-a29b-749f721baa00"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.27,assignment:"CH\u2083"}],from:14.264999999999999,to:14.275},{signals:[{delta:22.79,assignment:"CH\u2082(2,4)"}],from:22.785,to:22.794999999999998},{signals:[{delta:34.54,assignment:"CH\u2082(3)"}],from:34.535,to:34.545}],nucleus:"13C",solvent:"toluene- d\u2088",id:"b2c1aa92-ee65-44e2-9b74-9f721baa00e4"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.65,assignment:"CH\u2083"}],from:16.645,to:16.654999999999998},{signals:[{delta:16.63,assignment:"CH\u2082"}],from:16.625,to:16.634999999999998}],nucleus:"13C",solvent:"toluene- d\u2088",id:"c1aa92ee-6524-429b-b49f-721baa00e438"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.24,assignment:"CH\u2083"}],from:25.235,to:25.244999999999997},{signals:[{delta:64.12,assignment:"CH"}],from:64.11500000000001,to:64.125}],nucleus:"13C",solvent:"toluene- d\u2088",id:"aa92ee65-24e2-4b74-9f72-1baa00e43862"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.32,assignment:"CH\u2083"}],from:19.315,to:19.325},{signals:[{delta:115.89,assignment:"CH\u2082"}],from:115.885,to:115.895},{signals:[{delta:133.61,assignment:"CH"}],from:133.60500000000002,to:133.615}],nucleus:"13C",solvent:"toluene- d\u2088",id:"92ee6524-e29b-449f-b21b-aa00e43862cd"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:150.25,assignment:"CH(2,6)"}],from:150.245,to:150.255},{signals:[{delta:123.46,assignment:"CH(3,5)"}],from:123.455,to:123.46499999999999},{signals:[{delta:135.17,assignment:"CH(4)"}],from:135.165,to:135.17499999999998}],nucleus:"13C",solvent:"toluene- d\u2088",id:"ee6524e2-9b74-4f72-9baa-00e43862cd8c"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:117.61,assignment:"CH(2,5)"}],from:117.605,to:117.615},{signals:[{delta:108.15,assignment:"CH(3,4)"}],from:108.14500000000001,to:108.155}],nucleus:"13C",solvent:"toluene- d\u2088",id:"6524e29b-749f-421b-aa00-e43862cd8c69"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:47.12,assignment:"CH\u2082(2,5)"}],from:47.114999999999995,to:47.125},{signals:[{delta:25.75,assignment:"CH\u2082(3,4)"}],from:25.745,to:25.755}],nucleus:"13C",solvent:"toluene- d\u2088",id:"24e29b74-9f72-4baa-80e4-3862cd8c69c4"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:1.37,assignment:"CH\u2083"}],from:1.3650000000000002,to:1.375}],nucleus:"13C",solvent:"toluene- d\u2088",id:"e29b749f-721b-4a00-a438-62cd8c69c4f2"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:67.75,assignment:"CH\u2082(2,5)"}],from:67.745,to:67.755},{signals:[{delta:25.79,assignment:"CH\u2082(3,4)"}],from:25.785,to:25.794999999999998}],nucleus:"13C",solvent:"toluene- d\u2088",id:"9b749f72-1baa-40e4-b862-cd8c69c4f246"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.37,assignment:"CH\u2083"}],from:21.365000000000002,to:21.375},{signals:[{delta:137.84,assignment:"C(1)"}],from:137.835,to:137.845},{signals:[{delta:129.33,assignment:"CH(2,6)"}],from:129.32500000000002,to:129.335},{signals:[{delta:128.51,assignment:"CH(3,5)"}],from:128.505,to:128.515},{signals:[{delta:125.66,assignment:"CH(4)"}],from:125.655,to:125.66499999999999}],nucleus:"13C",solvent:"toluene- d\u2088",id:"749f721b-aa00-4438-a2cd-8c69c4f2466a"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:12.39,assignment:"CH\u2083"}],from:12.385,to:12.395000000000001},{signals:[{delta:46.82,assignment:"CH\u2082"}],from:46.815,to:46.825}],nucleus:"13C",solvent:"toluene- d\u2088",id:"9f721baa-00e4-4862-8d8c-69c4f2466afe"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:175.82,assignment:"CO"}],from:175.815,to:175.825},{signals:[{delta:20.37,assignment:"CH\u2083"}],from:20.365000000000002,to:20.375}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"721baa00-e438-42cd-8c69-c4f2466afe4e"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:204.43,assignment:"CO"}],from:204.425,to:204.435},{signals:[{delta:30.14,assignment:"CH\u2083"}],from:30.135,to:30.145}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"1baa00e4-3862-4d8c-a9c4-f2466afe4ef8"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:116.02,assignment:"CN"}],from:116.015,to:116.02499999999999},{signals:[{delta:.2,assignment:"CH\u2083"}],from:.195,to:.20500000000000002}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"aa00e438-62cd-4c69-84f2-466afe4ef8bd"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.62,assignment:"CH"}],from:128.615,to:128.625}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"00e43862-cd8c-49c4-b246-6afe4ef8bdc1"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:68.19,assignment:"(CH\u2083)\u2083C"}],from:68.185,to:68.195},{signals:[{delta:30.47,assignment:"(CH\u2083)\u2083C"}],from:30.465,to:30.474999999999998}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"e43862cd-8c69-44f2-866a-fe4ef8bdc134"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:124.76,assignment:"CO\u2082"}],from:124.75500000000001,to:124.765}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"3862cd8c-69c4-4246-aafe-4ef8bdc134db"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:192.69,assignment:"CS\u2082"}],from:192.685,to:192.695}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"62cd8c69-c4f2-466a-be4e-f8bdc134dbd5"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.44,assignment:"CCl\u2084"}],from:96.435,to:96.445}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"cd8c69c4-f246-4afe-8ef8-bdc134dbd5ce"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:77.79,assignment:"CH"}],from:77.78500000000001,to:77.795}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"8c69c4f2-466a-4e4e-b8bd-c134dbd5ce1c"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:70.59,assignment:"CH\u2082"}],from:70.58500000000001,to:70.595}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"69c4f246-6afe-4ef8-bdc1-34dbd5ce1caa"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.23,assignment:"CH\u2082"}],from:27.225,to:27.235}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"c4f2466a-fe4e-48bd-8134-dbd5ce1caa3f"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:43.59,assignment:"CH\u2082"}],from:43.585,to:43.595000000000006}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"f2466afe-4ef8-4dc1-b4db-d5ce1caa3f78"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:53.46,assignment:"CH\u2082"}],from:53.455,to:53.465}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"466afe4e-f8bd-4134-9bd5-ce1caa3f787b"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.46,assignment:"CH\u2083"}],from:15.455,to:15.465000000000002},{signals:[{delta:65.94,assignment:"CH\u2082"}],from:65.935,to:65.945}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"6afe4ef8-bdc1-44db-95ce-1caa3f787be8"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.66,assignment:"CH\u2083"}],from:58.654999999999994,to:58.665},{signals:[{delta:70.87,assignment:"CH\u2082"}],from:70.86500000000001,to:70.875},{signals:[{delta:72.35,assignment:"CH\u2082"}],from:72.345,to:72.35499999999999}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"fe4ef8bd-c134-4bd5-8e1c-aa3f787be837"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:162.13,assignment:"CH"}],from:162.125,to:162.135},{signals:[{delta:35.25,assignment:"CH\u2083"}],from:35.245,to:35.255},{signals:[{delta:30.72,assignment:"CH\u2083"}],from:30.715,to:30.724999999999998}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"4ef8bdc1-34db-45ce-9caa-3f787be83704"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.16,assignment:"CH\u2082"}],from:67.155,to:67.16499999999999}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"f8bdc134-dbd5-4e1c-aa3f-787be8370418"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.68,assignment:"CH\u2083"}],from:58.675,to:58.685},{signals:[{delta:72.21,assignment:"CH\u2082"}],from:72.205,to:72.21499999999999}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"bdc134db-d5ce-4caa-bf78-7be8370418e3"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.96,assignment:"CH\u2083"}],from:6.955,to:6.965}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"c134dbd5-ce1c-4a3f-b87b-e8370418e366"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.72,assignment:"CH\u2083"}],from:18.715,to:18.724999999999998},{signals:[{delta:57.86,assignment:"CH\u2082"}],from:57.855,to:57.865}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"34dbd5ce-1caa-4f78-bbe8-370418e366af"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:20.56,assignment:"CH\u2083CO"}],from:20.555,to:20.564999999999998},{signals:[{delta:170.44,assignment:"CO"}],from:170.435,to:170.445},{signals:[{delta:60.21,assignment:"CH\u2082"}],from:60.205,to:60.215},{signals:[{delta:14.19,assignment:"CH\u2083"}],from:14.184999999999999,to:14.195}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"dbd5ce1c-aa3f-487b-a837-0418e366affb"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:122.96,assignment:"CH\u2082"}],from:122.955,to:122.96499999999999}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"d5ce1caa-3f78-4be8-b704-18e366affb14"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.34,assignment:"CH\u2082"}],from:64.33500000000001,to:64.345}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"ce1caa3f-787b-4837-8418-e366affb1482"},{names:["H grease"],smiles:"",ranges:[{signals:[{delta:30.22,assignment:"CH\u2082"}],from:30.215,to:30.224999999999998}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"1caa3f78-7be8-4704-98e3-66affb148266"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:131.79,assignment:"C"}],from:131.785,to:131.795},{signals:[{delta:16.95,assignment:"CH\u2083"}],from:16.945,to:16.955}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"aa3f787b-e837-4418-a366-affb14826665"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.32,assignment:"CH\u2083"}],from:14.315,to:14.325000000000001},{signals:[{delta:23.04,assignment:"CH\u2082(2,5)"}],from:23.035,to:23.044999999999998},{signals:[{delta:31.96,assignment:"CH\u2082(3,4)"}],from:31.955000000000002,to:31.965}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"3f787be8-3704-48e3-a6af-fb14826665f0"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:2.05,assignment:"CH\u2083"}],from:2.045,to:2.0549999999999997}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"787be837-0418-4366-affb-14826665f033"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.88,assignment:"CH\u2083"}],from:36.875,to:36.885000000000005}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"7be83704-18e3-46af-bb14-826665f03331"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.76,assignment:"CH(2)"}],from:135.755,to:135.765},{signals:[{delta:122.16,assignment:"CH(4,5)"}],from:122.155,to:122.16499999999999}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"e8370418-e366-4ffb-9482-6665f03331e9"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.29,assignment:"CH\u2084"}],from:-4.295,to:-4.285}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"370418e3-66af-4b14-8266-65f03331e951"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.97,assignment:"CH\u2083"}],from:49.964999999999996,to:49.975}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"0418e366-affb-4482-a665-f03331e9513a"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:61.16,assignment:"CH\u2083"}],from:61.154999999999994,to:61.165}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"18e366af-fb14-4266-a5f0-3331e9513a0c"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.25,assignment:"CH\u2083"}],from:14.245,to:14.255},{signals:[{delta:22.72,assignment:"CH\u2082(2,4)"}],from:22.715,to:22.724999999999998},{signals:[{delta:34.45,assignment:"CH\u2082(3)"}],from:34.445,to:34.455000000000005}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"e366affb-1482-4665-b033-31e9513a0c8b"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.66,assignment:"CH\u2083"}],from:16.655,to:16.665},{signals:[{delta:16.6,assignment:"CH\u2082"}],from:16.595000000000002,to:16.605}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"66affb14-8266-45f0-b331-e9513a0c8bb3"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.18,assignment:"CH\u2083"}],from:25.175,to:25.185},{signals:[{delta:64.23,assignment:"CH"}],from:64.22500000000001,to:64.235}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"affb1482-6665-4033-b1e9-513a0c8bb316"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.38,assignment:"CH\u2083"}],from:19.375,to:19.384999999999998},{signals:[{delta:115.92,assignment:"CH\u2082"}],from:115.915,to:115.925},{signals:[{delta:133.69,assignment:"CH"}],from:133.685,to:133.695}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"fb148266-65f0-4331-a951-3a0c8bb316a4"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:150.27,assignment:"CH(2,6)"}],from:150.26500000000001,to:150.275},{signals:[{delta:123.58,assignment:"CH(3,5)"}],from:123.575,to:123.585},{signals:[{delta:135.28,assignment:"CH(4)"}],from:135.275,to:135.285}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"14826665-f033-41e9-913a-0c8bb316a48e"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:117.78,assignment:"CH(2,5)"}],from:117.775,to:117.785},{signals:[{delta:108.21,assignment:"CH(3,4)"}],from:108.205,to:108.21499999999999}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"826665f0-3331-4951-ba0c-8bb316a48e3d"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:46.86,assignment:"CH\u2082(2,5)"}],from:46.855,to:46.865},{signals:[{delta:25.65,assignment:"CH\u2082(3,4)"}],from:25.645,to:25.654999999999998}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"6665f033-31e9-413a-8c8b-b316a48e3d69"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:1.38,assignment:"CH\u2083"}],from:1.375,to:1.3849999999999998}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"65f03331-e951-4a0c-8bb3-16a48e3d6932"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:67.8,assignment:"CH\u2082(2,5)"}],from:67.795,to:67.80499999999999},{signals:[{delta:25.72,assignment:"CH\u2082(3,4)"}],from:25.715,to:25.724999999999998}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"f03331e9-513a-4c8b-b316-a48e3d6932c7"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.1,assignment:"CH\u2083"}],from:21.095000000000002,to:21.105},{signals:[{delta:137.91,assignment:"C(1)"}],from:137.905,to:137.915},{signals:[{delta:129.33,assignment:"CH(2,6)"}],from:129.32500000000002,to:129.335},{signals:[{delta:128.56,assignment:"CH(3,5)"}],from:128.555,to:128.565},{signals:[{delta:125.68,assignment:"CH(4)"}],from:125.67500000000001,to:125.685}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"3331e951-3a0c-4bb3-96a4-8e3d6932c7e1"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:12.35,assignment:"CH\u2083"}],from:12.344999999999999,to:12.355},{signals:[{delta:46.77,assignment:"CH\u2082"}],from:46.765,to:46.775000000000006}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"31e9513a-0c8b-4316-a48e-3d6932c7e1c5"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:175.67,assignment:"CO"}],from:175.665,to:175.67499999999998},{signals:[{delta:20.4,assignment:"CH\u2083"}],from:20.395,to:20.404999999999998}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"e9513a0c-8bb3-46a4-8e3d-6932c7e1c5ff"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:204.83,assignment:"CO"}],from:204.82500000000002,to:204.835},{signals:[{delta:30.12,assignment:"CH\u2083"}],from:30.115000000000002,to:30.125}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"513a0c8b-b316-448e-bd69-32c7e1c5ffec"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:115.93,assignment:"CN"}],from:115.92500000000001,to:115.935},{signals:[{delta:.63,assignment:"CH\u2083"}],from:.625,to:.635}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"3a0c8bb3-16a4-4e3d-a932-c7e1c5ffeca9"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.38,assignment:"CH"}],from:128.375,to:128.385}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"0c8bb316-a48e-4d69-b2c7-e1c5ffeca9e0"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:68.19,assignment:"(CH\u2083)\u2083C"}],from:68.185,to:68.195},{signals:[{delta:31.13,assignment:"(CH\u2083)\u2083C"}],from:31.125,to:31.134999999999998}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"8bb316a4-8e3d-4932-87e1-c5ffeca9e05e"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:126.08,assignment:"CO\u2082"}],from:126.075,to:126.085}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"b316a48e-3d69-42c7-a1c5-ffeca9e05e44"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:192.49,assignment:"CS\u2082"}],from:192.485,to:192.495}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"16a48e3d-6932-47e1-85ff-eca9e05e44ce"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.38,assignment:"CCl\u2084"}],from:96.375,to:96.38499999999999}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"a48e3d69-32c7-41c5-bfec-a9e05e44ce1a"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:77.67,assignment:"CH"}],from:77.665,to:77.675}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"8e3d6932-c7e1-45ff-aca9-e05e44ce1a9c"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:70.55,assignment:"CH\u2082"}],from:70.545,to:70.55499999999999}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"3d6932c7-e1c5-4fec-a9e0-5e44ce1a9c5a"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:26.99,assignment:"CH\u2082"}],from:26.985,to:26.994999999999997}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"6932c7e1-c5ff-4ca9-a05e-44ce1a9c5a20"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:43.6,assignment:"CH\u2082"}],from:43.595,to:43.605000000000004}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"32c7e1c5-ffec-49e0-9e44-ce1a9c5a2033"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:53.54,assignment:"CH\u2082"}],from:53.535,to:53.545}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"c7e1c5ff-eca9-405e-84ce-1a9c5a203311"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.35,assignment:"CH\u2083"}],from:15.344999999999999,to:15.355},{signals:[{delta:65.79,assignment:"CH\u2082"}],from:65.78500000000001,to:65.795}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"e1c5ffec-a9e0-4e44-8e1a-9c5a203311ee"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.42,assignment:"CH\u2083"}],from:58.415,to:58.425000000000004},{signals:[{delta:70.56,assignment:"CH\u2082"}],from:70.555,to:70.565},{signals:[{delta:72.07,assignment:"CH\u2082"}],from:72.065,to:72.07499999999999}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"c5ffeca9-e05e-44ce-9a9c-5a203311eec0"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:162.01,assignment:"CH"}],from:162.005,to:162.015},{signals:[{delta:35.45,assignment:"CH\u2083"}],from:35.445,to:35.455000000000005},{signals:[{delta:30.71,assignment:"CH\u2083"}],from:30.705000000000002,to:30.715}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"ffeca9e0-5e44-4e1a-9c5a-203311eec044"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:66.95,assignment:"CH\u2082"}],from:66.94500000000001,to:66.955}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"eca9e05e-44ce-4a9c-9a20-3311eec044ca"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.31,assignment:"CH\u2083"}],from:58.305,to:58.315000000000005},{signals:[{delta:71.81,assignment:"CH\u2082"}],from:71.805,to:71.815}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"a9e05e44-ce1a-4c5a-a033-11eec044ca86"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.91,assignment:"CH\u2083"}],from:6.905,to:6.915}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"e05e44ce-1a9c-4a20-b311-eec044ca860c"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.55,assignment:"CH\u2083"}],from:18.545,to:18.555},{signals:[{delta:57.63,assignment:"CH\u2082"}],from:57.625,to:57.635000000000005}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"5e44ce1a-9c5a-4033-91ee-c044ca860cd2"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:20.5,assignment:"CH\u2083CO"}],from:20.495,to:20.505},{signals:[{delta:170.2,assignment:"CO"}],from:170.195,to:170.20499999999998},{signals:[{delta:60.06,assignment:"CH\u2082"}],from:60.055,to:60.065000000000005},{signals:[{delta:14.07,assignment:"CH\u2083"}],from:14.065,to:14.075000000000001}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"44ce1a9c-5a20-4311-aec0-44ca860cd2f9"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:122.95,assignment:"CH\u2082"}],from:122.94500000000001,to:122.955}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"ce1a9c5a-2033-41ee-8044-ca860cd2f971"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.03,assignment:"CH\u2082"}],from:64.025,to:64.035}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"1a9c5a20-3311-4ec0-84ca-860cd2f97164"},{names:["H grease"],smiles:"",ranges:[{signals:[{delta:30.11,assignment:"CH\u2082"}],from:30.105,to:30.115}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"9c5a2033-11ee-4044-8a86-0cd2f97164e1"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:131.54,assignment:"C"}],from:131.535,to:131.545},{signals:[{delta:16.68,assignment:"CH\u2083"}],from:16.675,to:16.685}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"5a203311-eec0-44ca-860c-d2f97164e10d"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.18,assignment:"CH\u2083"}],from:14.174999999999999,to:14.185},{signals:[{delta:22.86,assignment:"CH\u2082(2,5)"}],from:22.855,to:22.865},{signals:[{delta:31.77,assignment:"CH\u2082(3,4)"}],from:31.765,to:31.775}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"203311ee-c044-4a86-8cd2-f97164e10d7c"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:1.92,assignment:"CH\u2083"}],from:1.915,to:1.9249999999999998}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"cb05f283-20c3-4974-9994-f9494cf83777"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.64,assignment:"CH\u2083"}],from:36.635,to:36.645}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"05f28320-c349-4499-94f9-494cf83777f7"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.5,assignment:"CH(2)"}],from:135.495,to:135.505},{signals:[{delta:121.96,assignment:"CH(4,5)"}],from:121.955,to:121.96499999999999}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"f28320c3-4974-4994-b949-4cf83777f76c"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.33,assignment:"CH\u2084"}],from:-4.335,to:-4.325}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"8320c349-7499-44f9-894c-f83777f76c28"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.66,assignment:"CH\u2083"}],from:49.654999999999994,to:49.665}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"20c34974-9994-4949-8cf8-3777f76c2873"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:61.68,assignment:"CH\u2083"}],from:61.675,to:61.685}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"c3497499-94f9-494c-b837-77f76c287326"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.1,assignment:"CH\u2083"}],from:14.094999999999999,to:14.105},{signals:[{delta:22.54,assignment:"CH\u2082(2,4)"}],from:22.535,to:22.544999999999998},{signals:[{delta:34.26,assignment:"CH\u2082(3)"}],from:34.254999999999995,to:34.265}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"49749994-f949-4cf8-b777-f76c28732696"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.56,assignment:"CH\u2083"}],from:16.555,to:16.564999999999998},{signals:[{delta:16.48,assignment:"CH\u2082"}],from:16.475,to:16.485}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"749994f9-494c-4837-b7f7-6c2873269613"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.14,assignment:"CH\u2083"}],from:25.135,to:25.145},{signals:[{delta:64.18,assignment:"CH"}],from:64.17500000000001,to:64.185}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"9994f949-4cf8-4777-b76c-2873269613b1"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.32,assignment:"CH\u2083"}],from:19.315,to:19.325},{signals:[{delta:115.86,assignment:"CH\u2082"}],from:115.855,to:115.865},{signals:[{delta:133.57,assignment:"CH"}],from:133.565,to:133.575}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"94f9494c-f837-47f7-ac28-73269613b16b"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:149.93,assignment:"CH(2,6)"}],from:149.925,to:149.935},{signals:[{delta:123.49,assignment:"CH(3,5)"}],from:123.485,to:123.49499999999999},{signals:[{delta:135.32,assignment:"CH(4)"}],from:135.315,to:135.325}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"f9494cf8-3777-476c-a873-269613b16b7c"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:117.65,assignment:"CH(2,5)"}],from:117.64500000000001,to:117.655},{signals:[{delta:108.03,assignment:"CH(3,4)"}],from:108.025,to:108.035}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"494cf837-77f7-4c28-b326-9613b16b7c61"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:46.75,assignment:"CH\u2082(2,5)"}],from:46.745,to:46.755},{signals:[{delta:25.59,assignment:"CH\u2082(3,4)"}],from:25.585,to:25.595}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"4cf83777-f76c-4873-a696-13b16b7c6188"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:1.09,assignment:"CH\u2083"}],from:1.0850000000000002,to:1.095}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"f83777f7-6c28-4326-9613-b16b7c61884d"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:67.64,assignment:"CH\u2082(2,5)"}],from:67.635,to:67.645},{signals:[{delta:25.68,assignment:"CH\u2082(3,4)"}],from:25.675,to:25.685}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"3777f76c-2873-4696-93b1-6b7c61884dc0"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.23,assignment:"CH\u2083"}],from:21.225,to:21.235},{signals:[{delta:137.65,assignment:"C(1)"}],from:137.645,to:137.655},{signals:[{delta:129.12,assignment:"CH(2,6)"}],from:129.115,to:129.125},{signals:[{delta:128.31,assignment:"CH(3,5)"}],from:128.305,to:128.315},{signals:[{delta:125.43,assignment:"CH(4)"}],from:125.42500000000001,to:125.435}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"77f76c28-7326-4613-b16b-7c61884dc0b7"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:11.87,assignment:"CH\u2083"}],from:11.864999999999998,to:11.875},{signals:[{delta:46.36,assignment:"CH\u2082"}],from:46.355,to:46.365}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"f76c2873-2696-43b1-ab7c-61884dc0b7c8"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:172.31,assignment:"CO"}],from:172.305,to:172.315},{signals:[{delta:20.51,assignment:"CH\u2083"}],from:20.505000000000003,to:20.515}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"6c287326-9613-416b-bc61-884dc0b7c8ed"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:205.87,assignment:"CO"}],from:205.865,to:205.875},{signals:[{delta:30.6,assignment:"CH\u2083"}],from:30.595000000000002,to:30.605}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"28732696-13b1-4b7c-a188-4dc0b7c8ed11"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:117.6,assignment:"CN"}],from:117.595,to:117.60499999999999},{signals:[{delta:1.12,assignment:"CH\u2083"}],from:1.1150000000000002,to:1.125}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"73269613-b16b-4c61-884d-c0b7c8ed11a2"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:129.15,assignment:"CH"}],from:129.145,to:129.155}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"269613b1-6b7c-4188-8dc0-b7c8ed11a2e9"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:68.13,assignment:"(CH\u2083)\u2083C"}],from:68.125,to:68.13499999999999},{signals:[{delta:30.72,assignment:"(CH\u2083)\u2083C"}],from:30.715,to:30.724999999999998}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"9613b16b-7c61-484d-80b7-c8ed11a2e930"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:125.81,assignment:"CO\u2082"}],from:125.805,to:125.815}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"13b16b7c-6188-4dc0-b7c8-ed11a2e930a6"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:193.58,assignment:"CS\u2082"}],from:193.57500000000002,to:193.585}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"b16b7c61-884d-40b7-88ed-11a2e930a6ce"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.65,assignment:"CCl\u2084"}],from:96.64500000000001,to:96.655}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"6b7c6188-4dc0-47c8-ad11-a2e930a6ce8e"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:79.19,assignment:"CH"}],from:79.185,to:79.195}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"7c61884d-c0b7-48ed-91a2-e930a6ce8e3c"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:71.25,assignment:"CH\u2082"}],from:71.245,to:71.255}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"61884dc0-b7c8-4d11-a2e9-30a6ce8e3c6f"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.51,assignment:"CH\u2082"}],from:27.505000000000003,to:27.515}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"884dc0b7-c8ed-41a2-a930-a6ce8e3c6f2d"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:45.25,assignment:"CH\u2082"}],from:45.245,to:45.255}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"4dc0b7c8-ed11-42e9-b0a6-ce8e3c6f2d02"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:54.95,assignment:"CH\u2082"}],from:54.945,to:54.955000000000005}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"c0b7c8ed-11a2-4930-a6ce-8e3c6f2d023c"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.78,assignment:"CH\u2083"}],from:15.774999999999999,to:15.785},{signals:[{delta:66.12,assignment:"CH\u2082"}],from:66.11500000000001,to:66.125}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"b7c8ed11-a2e9-40a6-8e8e-3c6f2d023ccd"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.77,assignment:"CH\u2083"}],from:58.765,to:58.775000000000006},{signals:[{delta:71.03,assignment:"CH\u2082"}],from:71.025,to:71.035},{signals:[{delta:72.63,assignment:"CH\u2082"}],from:72.625,to:72.63499999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"c8ed11a2-e930-46ce-8e3c-6f2d023ccd9a"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:162.79,assignment:"CH"}],from:162.785,to:162.795},{signals:[{delta:36.15,assignment:"CH\u2083"}],from:36.144999999999996,to:36.155},{signals:[{delta:31.03,assignment:"CH\u2083"}],from:31.025000000000002,to:31.035}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"ed11a2e9-30a6-4e8e-bc6f-2d023ccd9af3"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.6,assignment:"CH\u2082"}],from:67.595,to:67.60499999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"11a2e930-a6ce-4e3c-af2d-023ccd9af36e"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.45,assignment:"CH\u2083"}],from:58.445,to:58.455000000000005},{signals:[{delta:72.47,assignment:"CH\u2082"}],from:72.465,to:72.475}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"a2e930a6-ce8e-4c6f-ad02-3ccd9af36ed6"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.88,assignment:"CH\u2083"}],from:6.875,to:6.885}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"e930a6ce-8e3c-4f2d-823c-cd9af36ed649"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.89,assignment:"CH\u2083"}],from:18.885,to:18.895},{signals:[{delta:57.72,assignment:"CH\u2082"}],from:57.714999999999996,to:57.725}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"30a6ce8e-3c6f-4d02-bccd-9af36ed64953"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:20.83,assignment:"CH\u2083CO"}],from:20.825,to:20.834999999999997},{signals:[{delta:170.96,assignment:"CO"}],from:170.955,to:170.965},{signals:[{delta:60.56,assignment:"CH\u2082"}],from:60.555,to:60.565000000000005},{signals:[{delta:14.5,assignment:"CH\u2083"}],from:14.495,to:14.505}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"a6ce8e3c-6f2d-423c-8d9a-f36ed64953f1"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:123.47,assignment:"CH\u2082"}],from:123.465,to:123.475}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"ce8e3c6f-2d02-4ccd-9af3-6ed64953f178"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.26,assignment:"CH\u2082"}],from:64.25500000000001,to:64.265}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"8e3c6f2d-023c-4d9a-b36e-d64953f1786e"},{names:["H grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"3c6f2d02-3ccd-4af3-aed6-4953f1786e71"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:132.22,assignment:"C"}],from:132.215,to:132.225},{signals:[{delta:16.86,assignment:"CH\u2083"}],from:16.855,to:16.865}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"6f2d023c-cd9a-436e-9649-53f1786e7183"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.34,assignment:"CH\u2083"}],from:14.334999999999999,to:14.345},{signals:[{delta:23.28,assignment:"CH\u2082(2,5)"}],from:23.275000000000002,to:23.285},{signals:[{delta:32.3,assignment:"CH\u2082(3,4)"}],from:32.294999999999995,to:32.305}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"2d023ccd-9af3-4ed6-8953-f1786e7183fa"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:2.01,assignment:"CH\u2083"}],from:2.005,to:2.0149999999999997}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"023ccd9a-f36e-4649-93f1-786e7183faa3"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:37.04,assignment:"CH\u2083"}],from:37.035,to:37.045}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"3ccd9af3-6ed6-4953-b178-6e7183faa3f0"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.89,assignment:"CH(2)"}],from:135.885,to:135.89499999999998},{signals:[{delta:122.31,assignment:"CH(4,5)"}],from:122.305,to:122.315}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"cd9af36e-d649-43f1-b86e-7183faa3f05e"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-5.33,assignment:"CH\u2084"}],from:-5.335,to:-5.325}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"9af36ed6-4953-4178-ae71-83faa3f05e23"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.77,assignment:"CH\u2083"}],from:49.765,to:49.775000000000006}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"f36ed649-53f1-486e-b183-faa3f05e2352"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:63.21,assignment:"CH\u2083"}],from:63.205,to:63.215}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"6ed64953-f178-4e71-83fa-a3f05e2352d3"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.29,assignment:"CH\u2083"}],from:14.284999999999998,to:14.295},{signals:[{delta:22.98,assignment:"CH\u2082(2,4)"}],from:22.975,to:22.985},{signals:[{delta:34.83,assignment:"CH\u2082(3)"}],from:34.824999999999996,to:34.835}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"d64953f1-786e-4183-baa3-f05e2352d3d7"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.68,assignment:"CH\u2083"}],from:16.675,to:16.685},{signals:[{delta:16.78,assignment:"CH\u2082"}],from:16.775000000000002,to:16.785}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"4953f178-6e71-43fa-a3f0-5e2352d3d7f3"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.67,assignment:"CH\u2083"}],from:25.665000000000003,to:25.675},{signals:[{delta:63.85,assignment:"CH"}],from:63.845,to:63.855000000000004}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"53f1786e-7183-4aa3-b05e-2352d3d7f3cd"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.42,assignment:"CH\u2083"}],from:19.415000000000003,to:19.425},{signals:[{delta:116.03,assignment:"CH\u2082"}],from:116.025,to:116.035},{signals:[{delta:134.34,assignment:"CH"}],from:134.335,to:134.345}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"f1786e71-83fa-43f0-9e23-52d3d7f3cd89"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:150.67,assignment:"CH(2,6)"}],from:150.665,to:150.67499999999998},{signals:[{delta:124.57,assignment:"CH(3,5)"}],from:124.565,to:124.57499999999999},{signals:[{delta:136.56,assignment:"CH(4)"}],from:136.555,to:136.565}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"786e7183-faa3-405e-a352-d3d7f3cd8970"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:117.98,assignment:"CH(2,5)"}],from:117.97500000000001,to:117.985},{signals:[{delta:108.04,assignment:"CH(3,4)"}],from:108.03500000000001,to:108.045}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"6e7183fa-a3f0-4e23-92d3-d7f3cd897017"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"7183faa3-f05e-4352-93d7-f3cd897017ac"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:1.4,assignment:"CH\u2083"}],from:1.395,to:1.4049999999999998}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"83faa3f0-5e23-42d3-97f3-cd897017ac19"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:68.07,assignment:"CH\u2082(2,5)"}],from:68.065,to:68.07499999999999},{signals:[{delta:26.15,assignment:"CH\u2082(3,4)"}],from:26.145,to:26.154999999999998}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"faa3f05e-2352-43d7-b3cd-897017ac1924"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.46,assignment:"CH\u2083"}],from:21.455000000000002,to:21.465},{signals:[{delta:138.48,assignment:"C(1)"}],from:138.475,to:138.48499999999999},{signals:[{delta:129.76,assignment:"CH(2,6)"}],from:129.755,to:129.765},{signals:[{delta:129.03,assignment:"CH(3,5)"}],from:129.025,to:129.035},{signals:[{delta:126.12,assignment:"CH(4)"}],from:126.11500000000001,to:126.125}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"a3f05e23-52d3-47f3-8d89-7017ac19249b"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:12.49,assignment:"CH\u2083"}],from:12.485,to:12.495000000000001},{signals:[{delta:47.07,assignment:"CH\u2082"}],from:47.065,to:47.075}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"f05e2352-d3d7-43cd-8970-17ac19249bf2"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:171.93,assignment:"CO"}],from:171.925,to:171.935},{signals:[{delta:20.95,assignment:"CH\u2083"}],from:20.945,to:20.955}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"5e2352d3-d7f3-4d89-b017-ac19249bf2c6"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:206.31,assignment:"CO"}],from:206.305,to:206.315},{signals:[{delta:30.56,assignment:"CH\u2083"}],from:30.555,to:30.564999999999998}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"2352d3d7-f3cd-4970-97ac-19249bf2c654"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:117.91,assignment:"CN"}],from:117.905,to:117.91499999999999},{signals:[{delta:1.03,assignment:"CH\u2083"}],from:1.0250000000000001,to:1.035}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"52d3d7f3-cd89-4017-ac19-249bf2c65446"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.3,assignment:"CH"}],from:128.29500000000002,to:128.305}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"d3d7f3cd-8970-47ac-9924-9bf2c65446d5"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:66.88,assignment:"(CH\u2083)\u2083C"}],from:66.875,to:66.88499999999999},{signals:[{delta:30.38,assignment:"(CH\u2083)\u2083C"}],from:30.375,to:30.384999999999998}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"d7f3cd89-7017-4c19-a49b-f2c65446d5d7"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:124.21,assignment:"CO\u2082"}],from:124.205,to:124.21499999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"f3cd8970-17ac-4924-9bf2-c65446d5d71a"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:192.63,assignment:"CS\u2082"}],from:192.625,to:192.635}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"cd897017-ac19-449b-b2c6-5446d5d71afe"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:95.44,assignment:"CCl\u2084"}],from:95.435,to:95.445}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"897017ac-1924-4bf2-8654-46d5d71afe1d"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:79.16,assignment:"CH"}],from:79.155,to:79.16499999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"7017ac19-249b-42c6-9446-d5d71afe1d8b"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:69.85,assignment:"CH\u2082"}],from:69.845,to:69.85499999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"17ac1924-9bf2-4654-86d5-d71afe1d8b38"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:26.33,assignment:"CH\u2082"}],from:26.325,to:26.334999999999997}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"ac19249b-f2c6-4446-95d7-1afe1d8b38c0"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:45.02,assignment:"CH\u2082"}],from:45.015,to:45.025000000000006}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"19249bf2-c654-46d5-971a-fe1d8b38c030"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:54.84,assignment:"CH\u2082"}],from:54.835,to:54.845000000000006}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"249bf2c6-5446-45d7-9afe-1d8b38c03070"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.12,assignment:"CH\u2083"}],from:15.114999999999998,to:15.125},{signals:[{delta:62.05,assignment:"CH\u2082"}],from:62.044999999999995,to:62.055}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"9bf2c654-46d5-471a-be1d-8b38c03070a9"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:57.98,assignment:"CH\u2083"}],from:57.974999999999994,to:57.985},{signals:[{delta:69.54,assignment:"CH\u2082"}],from:69.53500000000001,to:69.545},{signals:[{delta:71.25,assignment:"CH\u2082"}],from:71.245,to:71.255}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"f2c65446-d5d7-4afe-9d8b-38c03070a932"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:162.29,assignment:"CH"}],from:162.285,to:162.295},{signals:[{delta:35.73,assignment:"CH\u2083"}],from:35.724999999999994,to:35.735},{signals:[{delta:30.73,assignment:"CH\u2083"}],from:30.725,to:30.735}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"c65446d5-d71a-4e1d-8b38-c03070a932f9"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:66.36,assignment:"CH\u2082"}],from:66.355,to:66.365}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"5446d5d7-1afe-4d8b-b8c0-3070a932f94a"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.03,assignment:"CH\u2083"}],from:58.025,to:58.035000000000004},{signals:[{delta:71.17,assignment:"CH\u2082"}],from:71.165,to:71.175}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"46d5d71a-fe1d-4b38-8030-70a932f94a4b"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.61,assignment:"CH\u2083"}],from:6.605,to:6.615}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"d5d71afe-1d8b-48c0-b070-a932f94a4bdd"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.51,assignment:"CH\u2083"}],from:18.505000000000003,to:18.515},{signals:[{delta:56.07,assignment:"CH\u2082"}],from:56.065,to:56.075}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"d71afe1d-8b38-4030-b0a9-32f94a4bdd84"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:20.68,assignment:"CH\u2083CO"}],from:20.675,to:20.685},{signals:[{delta:170.31,assignment:"CO"}],from:170.305,to:170.315},{signals:[{delta:59.74,assignment:"CH\u2082"}],from:59.735,to:59.745000000000005},{signals:[{delta:14.4,assignment:"CH\u2083"}],from:14.395,to:14.405000000000001}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"1afe1d8b-38c0-4070-a932-f94a4bdd84a7"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:123.52,assignment:"CH\u2082"}],from:123.515,to:123.52499999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"fe1d8b38-c030-40a9-b2f9-4a4bdd84a7aa"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:62.76,assignment:"CH\u2082"}],from:62.754999999999995,to:62.765}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"1d8b38c0-3070-4932-b94a-4bdd84a7aabc"},{names:["H grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"8b38c030-70a9-42f9-8a4b-dd84a7aabc8c"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:131.1,assignment:"C"}],from:131.095,to:131.105},{signals:[{delta:16.6,assignment:"CH\u2083"}],from:16.595000000000002,to:16.605}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"38c03070-a932-494a-8bdd-84a7aabc8c00"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:13.88,assignment:"CH\u2083"}],from:13.875,to:13.885000000000002},{signals:[{delta:22.05,assignment:"CH\u2082(2,5)"}],from:22.045,to:22.055},{signals:[{delta:30.95,assignment:"CH\u2082(3,4)"}],from:30.945,to:30.955}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"c03070a9-32f9-4a4b-9d84-a7aabc8c00bb"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:1.96,assignment:"CH\u2083"}],from:1.955,to:1.9649999999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"3070a932-f94a-4bdd-84a7-aabc8c00bb03"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.42,assignment:"CH\u2083"}],from:36.415,to:36.425000000000004}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"70a932f9-4a4b-4d84-a7aa-bc8c00bb03c3"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.15,assignment:"CH(2)"}],from:135.145,to:135.155},{signals:[{delta:121.55,assignment:"CH(4,5)"}],from:121.545,to:121.55499999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"a932f94a-4bdd-44a7-aabc-8c00bb03c376"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.01,assignment:"CH\u2084"}],from:-4.015,to:-4.005}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"32f94a4b-dd84-47aa-bc8c-00bb03c376fc"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:48.59,assignment:"CH\u2083"}],from:48.585,to:48.595000000000006}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"f94a4bdd-84a7-4abc-8c00-bb03c376fc15"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:63.28,assignment:"CH\u2083"}],from:63.275,to:63.285000000000004}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"4a4bdd84-a7aa-4c8c-80bb-03c376fc1516"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:13.28,assignment:"CH\u2083"}],from:13.274999999999999,to:13.285},{signals:[{delta:21.7,assignment:"CH\u2082(2,4)"}],from:21.695,to:21.705},{signals:[{delta:33.48,assignment:"CH\u2082(3)"}],from:33.474999999999994,to:33.485}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"4bdd84a7-aabc-4c00-bb03-c376fc151687"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.34,assignment:"CH\u2083"}],from:16.335,to:16.345},{signals:[{delta:15.67,assignment:"CH\u2082"}],from:15.665,to:15.675}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"dd84a7aa-bc8c-40bb-83c3-76fc1516875b"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.43,assignment:"CH\u2083"}],from:25.425,to:25.435},{signals:[{delta:64.92,assignment:"CH"}],from:64.915,to:64.925}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"84a7aabc-8c00-4b03-8376-fc1516875bd4"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.2,assignment:"CH\u2083"}],from:19.195,to:19.205},{signals:[{delta:116.07,assignment:"CH\u2082"}],from:116.065,to:116.07499999999999},{signals:[{delta:133.55,assignment:"CH"}],from:133.54500000000002,to:133.555}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"a7aabc8c-00bb-43c3-b6fc-1516875bd4f4"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:149.58,assignment:"CH(2,6)"}],from:149.57500000000002,to:149.585},{signals:[{delta:123.84,assignment:"CH(3,5)"}],from:123.83500000000001,to:123.845},{signals:[{delta:136.05,assignment:"CH(4)"}],from:136.04500000000002,to:136.055}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"aabc8c00-bb03-4376-bc15-16875bd4f4ad"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:117.32,assignment:"CH(2,5)"}],from:117.315,to:117.32499999999999},{signals:[{delta:107.07,assignment:"CH(3,4)"}],from:107.065,to:107.07499999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"bc8c00bb-03c3-46fc-9516-875bd4f4adcc"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:46.51,assignment:"CH\u2082(2,5)"}],from:46.504999999999995,to:46.515},{signals:[{delta:25.26,assignment:"CH\u2082(3,4)"}],from:25.255000000000003,to:25.265}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"8c00bb03-c376-4c15-9687-5bd4f4adccd5"},{names:["silicone grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"00bb03c3-76fc-4516-875b-d4f4adccd515"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:67.03,assignment:"CH\u2082(2,5)"}],from:67.025,to:67.035},{signals:[{delta:25.14,assignment:"CH\u2082(3,4)"}],from:25.135,to:25.145}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"bb03c376-fc15-4687-9bd4-f4adccd515fb"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:20.99,assignment:"CH\u2083"}],from:20.985,to:20.994999999999997},{signals:[{delta:137.35,assignment:"C(1)"}],from:137.345,to:137.355},{signals:[{delta:128.88,assignment:"CH(2,6)"}],from:128.875,to:128.885},{signals:[{delta:128.18,assignment:"CH(3,5)"}],from:128.175,to:128.185},{signals:[{delta:125.29,assignment:"CH(4)"}],from:125.28500000000001,to:125.295}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"03c376fc-1516-475b-94f4-adccd515fb75"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:11.74,assignment:"CH\u2083"}],from:11.735,to:11.745000000000001},{signals:[{delta:45.74,assignment:"CH\u2082"}],from:45.735,to:45.745000000000005}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"c376fc15-1687-4bd4-b4ad-ccd515fb756e"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:173.21,assignment:"CO"}],from:173.205,to:173.215},{signals:[{delta:20.73,assignment:"CH\u2083"}],from:20.725,to:20.735}],nucleus:"13C",solvent:"CD\u2083CN",id:"76fc1516-875b-44f4-adcc-d515fb756e9f"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:207.43,assignment:"CO"}],from:207.425,to:207.435},{signals:[{delta:30.91,assignment:"CH\u2083"}],from:30.905,to:30.915}],nucleus:"13C",solvent:"CD\u2083CN",id:"fc151687-5bd4-44ad-8cd5-15fb756e9f0b"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:118.26,assignment:"CN"}],from:118.25500000000001,to:118.265},{signals:[{delta:1.79,assignment:"CH\u2083"}],from:1.7850000000000001,to:1.795}],nucleus:"13C",solvent:"CD\u2083CN",id:"1516875b-d4f4-4dcc-9515-fb756e9f0bd5"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:129.32,assignment:"CH"}],from:129.315,to:129.325}],nucleus:"13C",solvent:"CD\u2083CN",id:"16875bd4-f4ad-4cd5-95fb-756e9f0bd5ae"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:68.74,assignment:"(CH\u2083)\u2083C"}],from:68.735,to:68.74499999999999},{signals:[{delta:30.68,assignment:"(CH\u2083)\u2083C"}],from:30.675,to:30.685}],nucleus:"13C",solvent:"CD\u2083CN",id:"875bd4f4-adcc-4515-bb75-6e9f0bd5ae32"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:125.89,assignment:"CO\u2082"}],from:125.885,to:125.895}],nucleus:"13C",solvent:"CD\u2083CN",id:"5bd4f4ad-ccd5-45fb-b56e-9f0bd5ae326e"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:193.6,assignment:"CS\u2082"}],from:193.595,to:193.605}],nucleus:"13C",solvent:"CD\u2083CN",id:"d4f4adcc-d515-4b75-ae9f-0bd5ae326ecd"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.68,assignment:"CCl\u2084"}],from:96.67500000000001,to:96.685}],nucleus:"13C",solvent:"CD\u2083CN",id:"f4adccd5-15fb-456e-9f0b-d5ae326ecd77"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:79.17,assignment:"CH"}],from:79.165,to:79.175}],nucleus:"13C",solvent:"CD\u2083CN",id:"adccd515-fb75-4e9f-8bd5-ae326ecd77c8"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:71.22,assignment:"CH\u2082"}],from:71.215,to:71.225}],nucleus:"13C",solvent:"CD\u2083CN",id:"ccd515fb-756e-4f0b-95ae-326ecd77c873"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.63,assignment:"CH\u2082"}],from:27.625,to:27.634999999999998}],nucleus:"13C",solvent:"CD\u2083CN",id:"d515fb75-6e9f-4bd5-ae32-6ecd77c873bd"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:45.54,assignment:"CH\u2082"}],from:45.535,to:45.545}],nucleus:"13C",solvent:"CD\u2083CN",id:"15fb756e-9f0b-45ae-b26e-cd77c873bd0c"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:55.32,assignment:"CH\u2082"}],from:55.315,to:55.325}],nucleus:"13C",solvent:"CD\u2083CN",id:"fb756e9f-0bd5-4e32-aecd-77c873bd0ca1"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.63,assignment:"CH\u2083"}],from:15.625,to:15.635000000000002},{signals:[{delta:66.32,assignment:"CH\u2082"}],from:66.315,to:66.32499999999999}],nucleus:"13C",solvent:"CD\u2083CN",id:"756e9f0b-d5ae-426e-8d77-c873bd0ca164"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.9,assignment:"CH\u2083"}],from:58.894999999999996,to:58.905},{signals:[{delta:70.99,assignment:"CH\u2082"}],from:70.985,to:70.99499999999999},{signals:[{delta:72.63,assignment:"CH\u2082"}],from:72.625,to:72.63499999999999}],nucleus:"13C",solvent:"CD\u2083CN",id:"6e9f0bd5-ae32-4ecd-b7c8-73bd0ca164c3"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:163.31,assignment:"CH"}],from:163.305,to:163.315},{signals:[{delta:36.57,assignment:"CH\u2083"}],from:36.565,to:36.575},{signals:[{delta:31.32,assignment:"CH\u2083"}],from:31.315,to:31.325}],nucleus:"13C",solvent:"CD\u2083CN",id:"9f0bd5ae-326e-4d77-8873-bd0ca164c3b1"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.72,assignment:"CH\u2082"}],from:67.715,to:67.725}],nucleus:"13C",solvent:"CD\u2083CN",id:"0bd5ae32-6ecd-47c8-b3bd-0ca164c3b10c"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.89,assignment:"CH\u2083"}],from:58.885,to:58.895},{signals:[{delta:72.47,assignment:"CH\u2082"}],from:72.465,to:72.475}],nucleus:"13C",solvent:"CD\u2083CN",id:"d5ae326e-cd77-4873-bd0c-a164c3b10cae"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.99,assignment:"CH\u2083"}],from:6.985,to:6.995}],nucleus:"13C",solvent:"CD\u2083CN",id:"ae326ecd-77c8-43bd-8ca1-64c3b10cae73"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.8,assignment:"CH\u2083"}],from:18.795,to:18.805},{signals:[{delta:57.96,assignment:"CH\u2082"}],from:57.955,to:57.965}],nucleus:"13C",solvent:"CD\u2083CN",id:"326ecd77-c873-4d0c-a164-c3b10cae7357"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:21.16,assignment:"CH\u2083CO"}],from:21.155,to:21.165},{signals:[{delta:171.68,assignment:"CO"}],from:171.675,to:171.685},{signals:[{delta:60.98,assignment:"CH\u2082"}],from:60.974999999999994,to:60.985},{signals:[{delta:14.54,assignment:"CH\u2083"}],from:14.534999999999998,to:14.545}],nucleus:"13C",solvent:"CD\u2083CN",id:"6ecd77c8-73bd-4ca1-a4c3-b10cae735773"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:123.69,assignment:"CH\u2082"}],from:123.685,to:123.695}],nucleus:"13C",solvent:"CD\u2083CN",id:"cd77c873-bd0c-4164-83b1-0cae7357738a"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.22,assignment:"CH\u2082"}],from:64.215,to:64.225}],nucleus:"13C",solvent:"CD\u2083CN",id:"77c873bd-0ca1-44c3-b10c-ae7357738a07"},{names:["H grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"CD\u2083CN",id:"c873bd0c-a164-43b1-8cae-7357738a076c"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:132.61,assignment:"C"}],from:132.60500000000002,to:132.615},{signals:[{delta:16.94,assignment:"CH\u2083"}],from:16.935000000000002,to:16.945}],nucleus:"13C",solvent:"CD\u2083CN",id:"73bd0ca1-64c3-410c-ae73-57738a076cdc"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.43,assignment:"CH\u2083"}],from:14.424999999999999,to:14.435},{signals:[{delta:23.4,assignment:"CH\u2082(2,5)"}],from:23.395,to:23.404999999999998},{signals:[{delta:32.36,assignment:"CH\u2082(3,4)"}],from:32.355,to:32.365}],nucleus:"13C",solvent:"CD\u2083CN",id:"bd0ca164-c3b1-4cae-b357-738a076cdc27"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:2.07,assignment:"CH\u2083"}],from:2.065,to:2.0749999999999997}],nucleus:"13C",solvent:"CD\u2083CN",id:"0ca164c3-b10c-4e73-9773-8a076cdc27b7"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:37.1,assignment:"CH\u2083"}],from:37.095,to:37.105000000000004}],nucleus:"13C",solvent:"CD\u2083CN",id:"a164c3b1-0cae-4357-b38a-076cdc27b760"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:136.33,assignment:"CH(2)"}],from:136.32500000000002,to:136.335},{signals:[{delta:122.78,assignment:"CH(4,5)"}],from:122.775,to:122.785}],nucleus:"13C",solvent:"CD\u2083CN",id:"64c3b10c-ae73-4773-8a07-6cdc27b76027"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.61,assignment:"CH\u2084"}],from:-4.615,to:-4.605}],nucleus:"13C",solvent:"CD\u2083CN",id:"c3b10cae-7357-438a-876c-dc27b76027d8"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.9,assignment:"CH\u2083"}],from:49.894999999999996,to:49.905}],nucleus:"13C",solvent:"CD\u2083CN",id:"b10cae73-5773-4a07-acdc-27b76027d868"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:63.66,assignment:"CH\u2083"}],from:63.654999999999994,to:63.665}],nucleus:"13C",solvent:"CD\u2083CN",id:"0cae7357-738a-476c-9c27-b76027d8686c"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.37,assignment:"CH\u2083"}],from:14.364999999999998,to:14.375},{signals:[{delta:23.08,assignment:"CH\u2082(2,4)"}],from:23.075,to:23.084999999999997},{signals:[{delta:34.89,assignment:"CH\u2082(3)"}],from:34.885,to:34.895}],nucleus:"13C",solvent:"CD\u2083CN",id:"ae735773-8a07-4cdc-a7b7-6027d8686ca0"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.73,assignment:"CH\u2083"}],from:16.725,to:16.735},{signals:[{delta:16.91,assignment:"CH\u2082"}],from:16.905,to:16.915}],nucleus:"13C",solvent:"CD\u2083CN",id:"7357738a-076c-4c27-b760-27d8686ca05b"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.55,assignment:"CH\u2083"}],from:25.545,to:25.555},{signals:[{delta:64.3,assignment:"CH"}],from:64.295,to:64.30499999999999}],nucleus:"13C",solvent:"CD\u2083CN",id:"57738a07-6cdc-47b7-a027-d8686ca05bd3"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.48,assignment:"CH\u2083"}],from:19.475,to:19.485},{signals:[{delta:116.12,assignment:"CH\u2082"}],from:116.11500000000001,to:116.125},{signals:[{delta:134.78,assignment:"CH"}],from:134.775,to:134.785}],nucleus:"13C",solvent:"CD\u2083CN",id:"738a076c-dc27-4760-a7d8-686ca05bd3d2"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:150.76,assignment:"CH(2,6)"}],from:150.755,to:150.765},{signals:[{delta:127.76,assignment:"CH(3,5)"}],from:127.75500000000001,to:127.765},{signals:[{delta:136.89,assignment:"CH(4)"}],from:136.885,to:136.89499999999998}],nucleus:"13C",solvent:"CD\u2083CN",id:"8a076cdc-27b7-4027-9868-6ca05bd3d2ad"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:118.47,assignment:"CH(2,5)"}],from:118.465,to:118.475},{signals:[{delta:108.31,assignment:"CH(3,4)"}],from:108.305,to:108.315}],nucleus:"13C",solvent:"CD\u2083CN",id:"076cdc27-b760-47d8-a86c-a05bd3d2adb9"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:47.57,assignment:"CH\u2082(2,5)"}],from:47.565,to:47.575},{signals:[{delta:26.34,assignment:"CH\u2082(3,4)"}],from:26.335,to:26.345}],nucleus:"13C",solvent:"CD\u2083CN",id:"6cdc27b7-6027-4868-aca0-5bd3d2adb937"},{names:["silicone grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"CD\u2083CN",id:"dc27b760-27d8-486c-a05b-d3d2adb93757"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:68.33,assignment:"CH\u2082(2,5)"}],from:68.325,to:68.335},{signals:[{delta:26.27,assignment:"CH\u2082(3,4)"}],from:26.265,to:26.275}],nucleus:"13C",solvent:"CD\u2083CN",id:"27b76027-d868-4ca0-9bd3-d2adb9375758"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.5,assignment:"CH\u2083"}],from:21.495,to:21.505},{signals:[{delta:138.9,assignment:"C(1)"}],from:138.895,to:138.905},{signals:[{delta:129.94,assignment:"CH(2,6)"}],from:129.935,to:129.945},{signals:[{delta:129.23,assignment:"CH(3,5)"}],from:129.225,to:129.23499999999999},{signals:[{delta:126.28,assignment:"CH(4)"}],from:126.275,to:126.285}],nucleus:"13C",solvent:"CD\u2083CN",id:"b76027d8-686c-405b-93d2-adb937575806"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:12.38,assignment:"CH\u2083"}],from:12.375,to:12.385000000000002},{signals:[{delta:47.1,assignment:"CH\u2082"}],from:47.095,to:47.105000000000004}],nucleus:"13C",solvent:"CD\u2083CN",id:"6027d868-6ca0-4bd3-92ad-b93757580605"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:177.96,assignment:"CO"}],from:177.955,to:177.965},{signals:[{delta:20.91,assignment:"CH\u2083"}],from:20.905,to:20.915}],nucleus:"13C",solvent:"TFE-d\u2083",id:"27d8686c-a05b-43d2-adb9-3757580605d7"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:32.35,assignment:"CO"}],from:32.345,to:32.355000000000004},{signals:[{delta:214.98,assignment:"CH\u2083"}],from:214.975,to:214.98499999999999}],nucleus:"13C",solvent:"TFE-d\u2083",id:"d8686ca0-5bd3-42ad-b937-57580605d76e"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:118.95,assignment:"CN"}],from:118.94500000000001,to:118.955},{signals:[{delta:1,assignment:"CH\u2083"}],from:.995,to:1.005}],nucleus:"13C",solvent:"TFE-d\u2083",id:"686ca05b-d3d2-4db9-b757-580605d76e0b"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:129.84,assignment:"CH"}],from:129.835,to:129.845}],nucleus:"13C",solvent:"TFE-d\u2083",id:"6ca05bd3-d2ad-4937-9758-0605d76e0b43"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:72.35,assignment:"(CH\u2083)\u2083C"}],from:72.345,to:72.35499999999999},{signals:[{delta:31.07,assignment:"(CH\u2083)\u2083C"}],from:31.065,to:31.075}],nucleus:"13C",solvent:"TFE-d\u2083",id:"a05bd3d2-adb9-4757-9806-05d76e0b4366"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:126.92,assignment:"CO\u2082"}],from:126.915,to:126.925}],nucleus:"13C",solvent:"TFE-d\u2083",id:"5bd3d2ad-b937-4758-8605-d76e0b4366ea"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:196.26,assignment:"CS\u2082"}],from:196.255,to:196.265}],nucleus:"13C",solvent:"TFE-d\u2083",id:"d3d2adb9-3757-4806-85d7-6e0b4366eaeb"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:97.74,assignment:"CCl\u2084"}],from:97.735,to:97.74499999999999}],nucleus:"13C",solvent:"TFE-d\u2083",id:"d2adb937-5758-4605-976e-0b4366eaeb6d"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:78.83,assignment:"CH"}],from:78.825,to:78.835}],nucleus:"13C",solvent:"TFE-d\u2083",id:"adb93757-5806-45d7-ae0b-4366eaeb6dbc"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:70.8,assignment:"CH\u2082"}],from:70.795,to:70.80499999999999}],nucleus:"13C",solvent:"TFE-d\u2083",id:"b9375758-0605-476e-8b43-66eaeb6dbc78"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:28.34,assignment:"CH\u2082"}],from:28.335,to:28.345}],nucleus:"13C",solvent:"TFE-d\u2083",id:"37575806-05d7-4e0b-8366-eaeb6dbc784b"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:45.28,assignment:"CH\u2082"}],from:45.275,to:45.285000000000004}],nucleus:"13C",solvent:"TFE-d\u2083",id:"57580605-d76e-4b43-a6ea-eb6dbc784b57"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:54.46,assignment:"CH\u2082"}],from:54.455,to:54.465}],nucleus:"13C",solvent:"TFE-d\u2083",id:"580605d7-6e0b-4366-aaeb-6dbc784b57be"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.33,assignment:"CH\u2083"}],from:15.325,to:15.335},{signals:[{delta:67.55,assignment:"CH\u2082"}],from:67.545,to:67.55499999999999}],nucleus:"13C",solvent:"TFE-d\u2083",id:"0605d76e-0b43-46ea-ab6d-bc784b57bef9"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:59.4,assignment:"CH\u2083"}],from:59.394999999999996,to:59.405},{signals:[{delta:73.05,assignment:"CH\u2082"}],from:73.045,to:73.05499999999999},{signals:[{delta:71.33,assignment:"CH\u2082"}],from:71.325,to:71.335}],nucleus:"13C",solvent:"TFE-d\u2083",id:"05d76e0b-4366-4aeb-adbc-784b57bef9dc"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:166.01,assignment:"CH"}],from:166.005,to:166.015},{signals:[{delta:37.76,assignment:"CH\u2083"}],from:37.754999999999995,to:37.765},{signals:[{delta:30.96,assignment:"CH\u2083"}],from:30.955000000000002,to:30.965}],nucleus:"13C",solvent:"TFE-d\u2083",id:"d76e0b43-66ea-4b6d-bc78-4b57bef9dcc7"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:68.52,assignment:"CH\u2082"}],from:68.515,to:68.52499999999999}],nucleus:"13C",solvent:"TFE-d\u2083",id:"6e0b4366-eaeb-4dbc-b84b-57bef9dcc77a"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:59.52,assignment:"CH\u2083"}],from:59.515,to:59.525000000000006},{signals:[{delta:72.87,assignment:"CH\u2082"}],from:72.86500000000001,to:72.875}],nucleus:"13C",solvent:"TFE-d\u2083",id:"0b4366ea-eb6d-4c78-8b57-bef9dcc77abd"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:7.01,assignment:"CH\u2083"}],from:7.005,to:7.015}],nucleus:"13C",solvent:"TFE-d\u2083",id:"4366eaeb-6dbc-484b-97be-f9dcc77abd93"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.11,assignment:"CH\u2083"}],from:18.105,to:18.115},{signals:[{delta:59.68,assignment:"CH\u2082"}],from:59.675,to:59.685}],nucleus:"13C",solvent:"TFE-d\u2083",id:"66eaeb6d-bc78-4b57-bef9-dcc77abd93be"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:21.18,assignment:"CH\u2083CO"}],from:21.175,to:21.185},{signals:[{delta:175.55,assignment:"CO"}],from:175.54500000000002,to:175.555},{signals:[{delta:62.7,assignment:"CH\u2082"}],from:62.695,to:62.705000000000005},{signals:[{delta:14.36,assignment:"CH\u2083"}],from:14.354999999999999,to:14.365}],nucleus:"13C",solvent:"TFE-d\u2083",id:"eaeb6dbc-784b-47be-b9dc-c77abd93be2f"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:124.08,assignment:"CH\u2082"}],from:124.075,to:124.085}],nucleus:"13C",solvent:"TFE-d\u2083",id:"eb6dbc78-4b57-4ef9-9cc7-7abd93be2f15"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.87,assignment:"CH\u2082"}],from:64.86500000000001,to:64.875}],nucleus:"13C",solvent:"TFE-d\u2083",id:"6dbc784b-57be-49dc-877a-bd93be2f1548"},{names:["H grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"TFE-d\u2083",id:"bc784b57-bef9-4cc7-babd-93be2f1548ae"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:134.04,assignment:"C"}],from:134.035,to:134.045},{signals:[{delta:17.04,assignment:"CH\u2083"}],from:17.035,to:17.044999999999998}],nucleus:"13C",solvent:"TFE-d\u2083",id:"784b57be-f9dc-477a-bd93-be2f1548aedb"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.63,assignment:"CH\u2083"}],from:14.625,to:14.635000000000002},{signals:[{delta:24.06,assignment:"CH\u2082(2,5)"}],from:24.055,to:24.064999999999998},{signals:[{delta:33.17,assignment:"CH\u2082(3,4)"}],from:33.165,to:33.175000000000004}],nucleus:"13C",solvent:"TFE-d\u2083",id:"4b57bef9-dcc7-4abd-93be-2f1548aedb47"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:2.09,assignment:"CH\u2083"}],from:2.085,to:2.0949999999999998}],nucleus:"13C",solvent:"TFE-d\u2083",id:"57bef9dc-c77a-4d93-be2f-1548aedb4741"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:37.21,assignment:"CH\u2083"}],from:37.205,to:37.215}],nucleus:"13C",solvent:"TFE-d\u2083",id:"bef9dcc7-7abd-43be-af15-48aedb47419f"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:136.58,assignment:"CH(2)"}],from:136.57500000000002,to:136.585},{signals:[{delta:122.93,assignment:"CH(4,5)"}],from:122.92500000000001,to:122.935}],nucleus:"13C",solvent:"TFE-d\u2083",id:"f9dcc77a-bd93-4e2f-9548-aedb47419fb5"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-5.88,assignment:"CH\u2084"}],from:-5.885,to:-5.875}],nucleus:"13C",solvent:"TFE-d\u2083",id:"dcc77abd-93be-4f15-88ae-db47419fb596"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:50.67,assignment:"CH\u2083"}],from:50.665,to:50.675000000000004}],nucleus:"13C",solvent:"TFE-d\u2083",id:"c77abd93-be2f-4548-aedb-47419fb596cc"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:63.17,assignment:"CH\u2083"}],from:63.165,to:63.175000000000004}],nucleus:"13C",solvent:"TFE-d\u2083",id:"7abd93be-2f15-48ae-9b47-419fb596cca1"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.54,assignment:"CH\u2083"}],from:14.534999999999998,to:14.545},{signals:[{delta:23.75,assignment:"CH\u2082(2,4)"}],from:23.745,to:23.755},{signals:[{delta:35.76,assignment:"CH\u2082(3)"}],from:35.754999999999995,to:35.765}],nucleus:"13C",solvent:"TFE-d\u2083",id:"bd93be2f-1548-4edb-8741-9fb596cca1cf"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.93,assignment:"CH\u2083"}],from:16.925,to:16.935},{signals:[{delta:17.46,assignment:"CH\u2082"}],from:17.455000000000002,to:17.465}],nucleus:"13C",solvent:"TFE-d\u2083",id:"93be2f15-48ae-4b47-819f-b596cca1cf4c"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.21,assignment:"CH\u2083"}],from:25.205000000000002,to:25.215},{signals:[{delta:66.69,assignment:"CH"}],from:66.685,to:66.695}],nucleus:"13C",solvent:"TFE-d\u2083",id:"be2f1548-aedb-4741-9fb5-96cca1cf4c00"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.63,assignment:"CH\u2083"}],from:19.625,to:19.634999999999998},{signals:[{delta:116.38,assignment:"CH\u2082"}],from:116.375,to:116.38499999999999},{signals:[{delta:136,assignment:"CH"}],from:135.995,to:136.005}],nucleus:"13C",solvent:"TFE-d\u2083",id:"2f1548ae-db47-419f-b596-cca1cf4c00fb"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:149.76,assignment:"CH(2,6)"}],from:149.755,to:149.765},{signals:[{delta:126.27,assignment:"CH(3,5)"}],from:126.265,to:126.27499999999999},{signals:[{delta:139.62,assignment:"CH(4)"}],from:139.615,to:139.625}],nucleus:"13C",solvent:"TFE-d\u2083",id:"1548aedb-4741-4fb5-96cc-a1cf4c00fbbb"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:119.61,assignment:"CH(2,5)"}],from:119.605,to:119.615},{signals:[{delta:108.85,assignment:"CH(3,4)"}],from:108.845,to:108.85499999999999}],nucleus:"13C",solvent:"TFE-d\u2083",id:"48aedb47-419f-4596-8ca1-cf4c00fbbb05"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:47.43,assignment:"CH\u2082(2,5)"}],from:47.425,to:47.435},{signals:[{delta:25.73,assignment:"CH\u2082(3,4)"}],from:25.725,to:25.735}],nucleus:"13C",solvent:"TFE-d\u2083",id:"aedb4741-9fb5-46cc-a1cf-4c00fbbb05aa"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:2.87,assignment:"CH\u2083"}],from:2.865,to:2.875}],nucleus:"13C",solvent:"TFE-d\u2083",id:"db47419f-b596-4ca1-8f4c-00fbbb05aa19"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:69.53,assignment:"CH\u2082(2,5)"}],from:69.525,to:69.535},{signals:[{delta:26.69,assignment:"CH\u2082(3,4)"}],from:26.685000000000002,to:26.695}],nucleus:"13C",solvent:"TFE-d\u2083",id:"47419fb5-96cc-41cf-8c00-fbbb05aa196e"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.62,assignment:"CH\u2083"}],from:21.615000000000002,to:21.625},{signals:[{delta:139.92,assignment:"C(1)"}],from:139.915,to:139.92499999999998},{signals:[{delta:130.58,assignment:"CH(2,6)"}],from:130.57500000000002,to:130.585},{signals:[{delta:129.79,assignment:"CH(3,5)"}],from:129.785,to:129.795},{signals:[{delta:126.82,assignment:"CH(4)"}],from:126.815,to:126.82499999999999}],nucleus:"13C",solvent:"TFE-d\u2083",id:"419fb596-cca1-4f4c-80fb-bb05aa196ec6"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:9.51,assignment:"CH\u2083"}],from:9.504999999999999,to:9.515},{signals:[{delta:48.45,assignment:"CH\u2082"}],from:48.445,to:48.455000000000005}],nucleus:"13C",solvent:"TFE-d\u2083",id:"9fb596cc-a1cf-4c00-bbbb-05aa196ec648"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:175.11,assignment:"CO"}],from:175.10500000000002,to:175.115},{signals:[{delta:20.56,assignment:"CH\u2083"}],from:20.555,to:20.564999999999998}],nucleus:"13C",solvent:"CD\u2083OD",id:"b596cca1-cf4c-40fb-bb05-aa196ec6483f"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:209.67,assignment:"CO"}],from:209.665,to:209.67499999999998},{signals:[{delta:30.67,assignment:"CH\u2083"}],from:30.665000000000003,to:30.675}],nucleus:"13C",solvent:"CD\u2083OD",id:"96cca1cf-4c00-4bbb-85aa-196ec6483f24"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:118.06,assignment:"CN"}],from:118.055,to:118.065},{signals:[{delta:.85,assignment:"CH\u2083"}],from:.845,to:.855}],nucleus:"13C",solvent:"CD\u2083OD",id:"cca1cf4c-00fb-4b05-aa19-6ec6483f243e"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:129.34,assignment:"CH"}],from:129.335,to:129.345}],nucleus:"13C",solvent:"CD\u2083OD",id:"a1cf4c00-fbbb-45aa-996e-c6483f243e43"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:69.4,assignment:"(CH\u2083)\u2083C"}],from:69.39500000000001,to:69.405},{signals:[{delta:30.91,assignment:"(CH\u2083)\u2083C"}],from:30.905,to:30.915}],nucleus:"13C",solvent:"CD\u2083OD",id:"cf4c00fb-bb05-4a19-aec6-483f243e431b"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:126.31,assignment:"CO\u2082"}],from:126.305,to:126.315}],nucleus:"13C",solvent:"CD\u2083OD",id:"4c00fbbb-05aa-496e-8648-3f243e431b3f"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:193.82,assignment:"CS\u2082"}],from:193.815,to:193.825}],nucleus:"13C",solvent:"CD\u2083OD",id:"00fbbb05-aa19-4ec6-883f-243e431b3f7b"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:97.21,assignment:"CCl\u2084"}],from:97.205,to:97.21499999999999}],nucleus:"13C",solvent:"CD\u2083OD",id:"fbbb05aa-196e-4648-bf24-3e431b3f7b3d"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:79.44,assignment:"CH"}],from:79.435,to:79.445}],nucleus:"13C",solvent:"CD\u2083OD",id:"bb05aa19-6ec6-483f-a43e-431b3f7b3d5f"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:71.47,assignment:"CH\u2082"}],from:71.465,to:71.475}],nucleus:"13C",solvent:"CD\u2083OD",id:"05aa196e-c648-4f24-be43-1b3f7b3d5f9d"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.96,assignment:"CH\u2082"}],from:27.955000000000002,to:27.965}],nucleus:"13C",solvent:"CD\u2083OD",id:"aa196ec6-483f-443e-831b-3f7b3d5f9d26"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:45.11,assignment:"CH\u2082"}],from:45.105,to:45.115}],nucleus:"13C",solvent:"CD\u2083OD",id:"196ec648-3f24-4e43-9b3f-7b3d5f9d2636"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:54.78,assignment:"CH\u2082"}],from:54.775,to:54.785000000000004}],nucleus:"13C",solvent:"CD\u2083OD",id:"6ec6483f-243e-431b-bf7b-3d5f9d2636de"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.46,assignment:"CH\u2083"}],from:15.455,to:15.465000000000002},{signals:[{delta:66.88,assignment:"CH\u2082"}],from:66.875,to:66.88499999999999}],nucleus:"13C",solvent:"CD\u2083OD",id:"c6483f24-3e43-4b3f-bb3d-5f9d2636de35"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:59.06,assignment:"CH\u2083"}],from:59.055,to:59.065000000000005},{signals:[{delta:71.33,assignment:"CH\u2082"}],from:71.325,to:71.335},{signals:[{delta:72.92,assignment:"CH\u2082"}],from:72.915,to:72.925}],nucleus:"13C",solvent:"CD\u2083OD",id:"483f243e-431b-4f7b-bd5f-9d2636de35b4"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:164.73,assignment:"CH"}],from:164.725,to:164.73499999999999},{signals:[{delta:36.89,assignment:"CH\u2083"}],from:36.885,to:36.895},{signals:[{delta:31.61,assignment:"CH\u2083"}],from:31.605,to:31.615}],nucleus:"13C",solvent:"CD\u2083OD",id:"3f243e43-1b3f-4b3d-9f9d-2636de35b4e8"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:68.11,assignment:"CH\u2082"}],from:68.105,to:68.115}],nucleus:"13C",solvent:"CD\u2083OD",id:"243e431b-3f7b-4d5f-9d26-36de35b4e8e4"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:59.06,assignment:"CH\u2083"}],from:59.055,to:59.065000000000005},{signals:[{delta:72.72,assignment:"CH\u2082"}],from:72.715,to:72.725}],nucleus:"13C",solvent:"CD\u2083OD",id:"3e431b3f-7b3d-4f9d-a636-de35b4e8e46a"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.98,assignment:"CH\u2083"}],from:6.9750000000000005,to:6.985}],nucleus:"13C",solvent:"CD\u2083OD",id:"431b3f7b-3d5f-4d26-b6de-35b4e8e46a95"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.4,assignment:"CH\u2083"}],from:18.395,to:18.404999999999998},{signals:[{delta:58.26,assignment:"CH\u2082"}],from:58.254999999999995,to:58.265}],nucleus:"13C",solvent:"CD\u2083OD",id:"1b3f7b3d-5f9d-4636-9e35-b4e8e46a957d"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:20.88,assignment:"CH\u2083CO"}],from:20.875,to:20.884999999999998},{signals:[{delta:172.89,assignment:"CO"}],from:172.885,to:172.89499999999998},{signals:[{delta:61.5,assignment:"CH\u2082"}],from:61.495,to:61.505},{signals:[{delta:14.49,assignment:"CH\u2083"}],from:14.485,to:14.495000000000001}],nucleus:"13C",solvent:"CD\u2083OD",id:"3f7b3d5f-9d26-46de-b5b4-e8e46a957d06"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:123.46,assignment:"CH\u2082"}],from:123.455,to:123.46499999999999}],nucleus:"13C",solvent:"CD\u2083OD",id:"7b3d5f9d-2636-4e35-b4e8-e46a957d0676"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.3,assignment:"CH\u2082"}],from:64.295,to:64.30499999999999}],nucleus:"13C",solvent:"CD\u2083OD",id:"3d5f9d26-36de-45b4-a8e4-6a957d06769b"},{names:["H grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"CD\u2083OD",id:"5f9d2636-de35-44e8-a46a-957d06769b83"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:132.53,assignment:"C"}],from:132.525,to:132.535},{signals:[{delta:16.9,assignment:"CH\u2083"}],from:16.895,to:16.904999999999998}],nucleus:"13C",solvent:"CD\u2083OD",id:"9d2636de-35b4-48e4-aa95-7d06769b83b1"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.45,assignment:"CH\u2083"}],from:14.444999999999999,to:14.455},{signals:[{delta:23.68,assignment:"CH\u2082(2,5)"}],from:23.675,to:23.685},{signals:[{delta:32.73,assignment:"CH\u2082(3,4)"}],from:32.724999999999994,to:32.735}],nucleus:"13C",solvent:"CD\u2083OD",id:"2636de35-b4e8-446a-957d-06769b83b192"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:1.99,assignment:"CH\u2083"}],from:1.985,to:1.9949999999999999}],nucleus:"13C",solvent:"CD\u2083OD",id:"36de35b4-e8e4-4a95-bd06-769b83b192a0"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:37,assignment:"CH\u2083"}],from:36.995,to:37.005}],nucleus:"13C",solvent:"CD\u2083OD",id:"de35b4e8-e46a-457d-8676-9b83b192a071"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:136.31,assignment:"CH(2)"}],from:136.305,to:136.315},{signals:[{delta:122.6,assignment:"CH(4,5)"}],from:122.595,to:122.60499999999999}],nucleus:"13C",solvent:"CD\u2083OD",id:"35b4e8e4-6a95-4d06-b69b-83b192a0717b"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.9,assignment:"CH\u2084"}],from:-4.905,to:-4.8950000000000005}],nucleus:"13C",solvent:"CD\u2083OD",id:"b4e8e46a-957d-4676-9b83-b192a0717b51"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.86,assignment:"CH\u2083"}],from:49.855,to:49.865}],nucleus:"13C",solvent:"CD\u2083OD",id:"e8e46a95-7d06-469b-83b1-92a0717b5179"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:63.08,assignment:"CH\u2083"}],from:63.074999999999996,to:63.085}],nucleus:"13C",solvent:"CD\u2083OD",id:"e46a957d-0676-4b83-b192-a0717b5179f8"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.39,assignment:"CH\u2083"}],from:14.385,to:14.395000000000001},{signals:[{delta:23.38,assignment:"CH\u2082(2,4)"}],from:23.375,to:23.384999999999998},{signals:[{delta:35.3,assignment:"CH\u2082(3)"}],from:35.294999999999995,to:35.305}],nucleus:"13C",solvent:"CD\u2083OD",id:"6a957d06-769b-43b1-92a0-717b5179f8b9"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.8,assignment:"CH\u2083"}],from:16.795,to:16.805},{signals:[{delta:17.19,assignment:"CH\u2082"}],from:17.185000000000002,to:17.195}],nucleus:"13C",solvent:"CD\u2083OD",id:"957d0676-9b83-4192-a071-7b5179f8b9ec"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.27,assignment:"CH\u2083"}],from:25.265,to:25.275},{signals:[{delta:64.71,assignment:"CH"}],from:64.705,to:64.71499999999999}],nucleus:"13C",solvent:"CD\u2083OD",id:"7d06769b-83b1-42a0-b17b-5179f8b9ec18"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.5,assignment:"CH\u2083"}],from:19.495,to:19.505},{signals:[{delta:116.04,assignment:"CH\u2082"}],from:116.03500000000001,to:116.045},{signals:[{delta:134.61,assignment:"CH"}],from:134.60500000000002,to:134.615}],nucleus:"13C",solvent:"CD\u2083OD",id:"06769b83-b192-4071-bb51-79f8b9ec18b0"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:150.07,assignment:"CH(2,6)"}],from:150.065,to:150.075},{signals:[{delta:125.53,assignment:"CH(3,5)"}],from:125.525,to:125.535},{signals:[{delta:138.35,assignment:"CH(4)"}],from:138.345,to:138.355}],nucleus:"13C",solvent:"CD\u2083OD",id:"769b83b1-92a0-417b-9179-f8b9ec18b09d"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:118.28,assignment:"CH(2,5)"}],from:118.275,to:118.285},{signals:[{delta:108.11,assignment:"CH(3,4)"}],from:108.105,to:108.115}],nucleus:"13C",solvent:"CD\u2083OD",id:"9b83b192-a071-4b51-b9f8-b9ec18b09db0"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:47.23,assignment:"CH\u2082(2,5)"}],from:47.224999999999994,to:47.235},{signals:[{delta:26.29,assignment:"CH\u2082(3,4)"}],from:26.285,to:26.294999999999998}],nucleus:"13C",solvent:"CD\u2083OD",id:"83b192a0-717b-4179-b8b9-ec18b09db017"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:2.1,assignment:"CH\u2083"}],from:2.095,to:2.105}],nucleus:"13C",solvent:"CD\u2083OD",id:"b192a071-7b51-49f8-b9ec-18b09db017ee"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:68.83,assignment:"CH\u2082(2,5)"}],from:68.825,to:68.835},{signals:[{delta:26.48,assignment:"CH\u2082(3,4)"}],from:26.475,to:26.485}],nucleus:"13C",solvent:"CD\u2083OD",id:"92a0717b-5179-48b9-ac18-b09db017eeb8"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.5,assignment:"CH\u2083"}],from:21.495,to:21.505},{signals:[{delta:138.85,assignment:"C(1)"}],from:138.845,to:138.855},{signals:[{delta:129.91,assignment:"CH(2,6)"}],from:129.905,to:129.915},{signals:[{delta:129.2,assignment:"CH(3,5)"}],from:129.195,to:129.20499999999998},{signals:[{delta:126.29,assignment:"CH(4)"}],from:126.28500000000001,to:126.295}],nucleus:"13C",solvent:"CD\u2083OD",id:"a0717b51-79f8-49ec-98b0-9db017eeb84c"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:11.09,assignment:"CH\u2083"}],from:11.084999999999999,to:11.095},{signals:[{delta:46.96,assignment:"CH\u2082"}],from:46.955,to:46.965}],nucleus:"13C",solvent:"CD\u2083OD",id:"717b5179-f8b9-4c18-b09d-b017eeb84cfd"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:177.21,assignment:"CO"}],from:177.205,to:177.215},{signals:[{delta:21.03,assignment:"CH\u2083"}],from:21.025000000000002,to:21.035}],nucleus:"13C",solvent:"D\u2082O",id:"7b5179f8-b9ec-48b0-9db0-17eeb84cfdb6"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:215.94,assignment:"CO"}],from:215.935,to:215.945},{signals:[{delta:30.89,assignment:"CH\u2083"}],from:30.885,to:30.895}],nucleus:"13C",solvent:"D\u2082O",id:"5179f8b9-ec18-409d-b017-eeb84cfdb61f"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:119.68,assignment:"CN"}],from:119.67500000000001,to:119.685},{signals:[{delta:1.47,assignment:"CH\u2083"}],from:1.465,to:1.4749999999999999}],nucleus:"13C",solvent:"D\u2082O",id:"79f8b9ec-18b0-4db0-97ee-b84cfdb61f2e"},{names:["benzene"],smiles:"c1ccccc1",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"f8b9ec18-b09d-4017-aeb8-4cfdb61f2ebe"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:70.36,assignment:"(CH\u2083)\u2083C"}],from:70.355,to:70.365},{signals:[{delta:30.29,assignment:"(CH\u2083)\u2083C"}],from:30.285,to:30.294999999999998}],nucleus:"13C",solvent:"D\u2082O",id:"b9ec18b0-9db0-47ee-b84c-fdb61f2ebe36"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"ec18b09d-b017-4eb8-8cfd-b61f2ebe36e4"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:197.25,assignment:"CS\u2082"}],from:197.245,to:197.255}],nucleus:"13C",solvent:"D\u2082O",id:"18b09db0-17ee-484c-bdb6-1f2ebe36e44d"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.73,assignment:"CCl\u2084"}],from:96.72500000000001,to:96.735}],nucleus:"13C",solvent:"D\u2082O",id:"b09db017-eeb8-4cfd-b61f-2ebe36e44df4"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"9db017ee-b84c-4db6-9f2e-be36e44df4d4"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:70.14,assignment:"CH\u2082"}],from:70.135,to:70.145}],nucleus:"13C",solvent:"D\u2082O",id:"65f0c1a6-7f80-4627-9c8a-1bdea7fe71e1"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"f0c1a67f-80a6-47dc-8a1b-dea7fe71e16c"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"c1a67f80-a627-4c8a-9bde-a7fe71e16ca3"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"a67f80a6-27dc-4a1b-9ea7-fe71e16ca363"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:14.77,assignment:"CH\u2083"}],from:14.764999999999999,to:14.775},{signals:[{delta:66.42,assignment:"CH\u2082"}],from:66.415,to:66.425}],nucleus:"13C",solvent:"D\u2082O",id:"7f80a627-dc8a-4bde-a7fe-71e16ca36352"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.67,assignment:"CH\u2083"}],from:58.665,to:58.675000000000004},{signals:[{delta:70.05,assignment:"CH\u2082"}],from:70.045,to:70.05499999999999},{signals:[{delta:71.63,assignment:"CH\u2082"}],from:71.625,to:71.63499999999999}],nucleus:"13C",solvent:"D\u2082O",id:"80a627dc-8a1b-4ea7-be71-e16ca36352b0"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:165.53,assignment:"CH"}],from:165.525,to:165.535},{signals:[{delta:37.54,assignment:"CH\u2083"}],from:37.535,to:37.545},{signals:[{delta:32.03,assignment:"CH\u2083"}],from:32.025,to:32.035000000000004}],nucleus:"13C",solvent:"D\u2082O",id:"a627dc8a-1bde-47fe-b1e1-6ca36352b063"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.19,assignment:"CH\u2082"}],from:67.185,to:67.195}],nucleus:"13C",solvent:"D\u2082O",id:"27dc8a1b-dea7-4e71-a16c-a36352b063bd"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.67,assignment:"CH\u2083"}],from:58.665,to:58.675000000000004},{signals:[{delta:71.49,assignment:"CH\u2082"}],from:71.485,to:71.49499999999999}],nucleus:"13C",solvent:"D\u2082O",id:"dc8a1bde-a7fe-41e1-aca3-6352b063bd30"},{names:["ethane"],smiles:"CC",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"8a1bdea7-fe71-416c-a363-52b063bd305a"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:17.47,assignment:"CH\u2083"}],from:17.465,to:17.474999999999998},{signals:[{delta:58.05,assignment:"CH\u2082"}],from:58.044999999999995,to:58.055}],nucleus:"13C",solvent:"D\u2082O",id:"1bdea7fe-71e1-4ca3-a352-b063bd305ae6"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:21.15,assignment:"CH\u2083CO"}],from:21.145,to:21.154999999999998},{signals:[{delta:175.26,assignment:"CO"}],from:175.255,to:175.265},{signals:[{delta:62.32,assignment:"CH\u2082"}],from:62.315,to:62.325},{signals:[{delta:13.92,assignment:"CH\u2083"}],from:13.915,to:13.925}],nucleus:"13C",solvent:"D\u2082O",id:"dea7fe71-e16c-4363-92b0-63bd305ae6f0"},{names:["ethylene"],smiles:"C=C",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"a7fe71e1-6ca3-4352-b063-bd305ae6f05f"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:63.17,assignment:"CH\u2082"}],from:63.165,to:63.175000000000004}],nucleus:"13C",solvent:"D\u2082O",id:"fe71e16c-a363-42b0-a3bd-305ae6f05feb"},{names:["H grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"71e16ca3-6352-4063-bd30-5ae6f05febc8"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"e16ca363-52b0-43bd-b05a-e6f05febc893"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"6ca36352-b063-4d30-9ae6-f05febc89310"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:2.31,assignment:"CH\u2083"}],from:2.305,to:2.315}],nucleus:"13C",solvent:"D\u2082O",id:"a36352b0-63bd-405a-a6f0-5febc8931096"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.46,assignment:"CH\u2083"}],from:36.455,to:36.465}],nucleus:"13C",solvent:"D\u2082O",id:"6352b063-bd30-4ae6-b05f-ebc8931096ea"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:136.65,assignment:"CH(2)"}],from:136.645,to:136.655},{signals:[{delta:122.43,assignment:"CH(4,5)"}],from:122.42500000000001,to:122.435}],nucleus:"13C",solvent:"D\u2082O",id:"52b063bd-305a-46f0-9feb-c8931096ea9a"},{names:["methane"],smiles:"C",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"b063bd30-5ae6-405f-abc8-931096ea9ade"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.5,assignment:"CH\u2083"}],from:49.495,to:49.505}],nucleus:"13C",solvent:"D\u2082O",id:"63bd305a-e6f0-4feb-8893-1096ea9ade66"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:63.22,assignment:"CH\u2083"}],from:63.214999999999996,to:63.225}],nucleus:"13C",solvent:"D\u2082O",id:"bd305ae6-f05f-4bc8-9310-96ea9ade66be"},{names:["n-pentane"],smiles:"CCCCC",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"305ae6f0-5feb-4893-9096-ea9ade66be08"},{names:["propane"],smiles:"CCC",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"5ae6f05f-ebc8-4310-96ea-9ade66be0832"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:24.38,assignment:"CH\u2083"}],from:24.375,to:24.384999999999998},{signals:[{delta:64.88,assignment:"CH"}],from:64.875,to:64.88499999999999}],nucleus:"13C",solvent:"D\u2082O",id:"e6f05feb-c893-4096-aa9a-de66be08328d"},{names:["propylene"],smiles:"CC=C",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"f05febc8-9310-46ea-9ade-66be08328dd2"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:149.18,assignment:"CH(2,6)"}],from:149.175,to:149.185},{signals:[{delta:125.12,assignment:"CH(3,5)"}],from:125.11500000000001,to:125.125},{signals:[{delta:138.27,assignment:"CH(4)"}],from:138.26500000000001,to:138.275}],nucleus:"13C",solvent:"D\u2082O",id:"5febc893-1096-4a9a-9e66-be08328dd279"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:119.06,assignment:"CH(2,5)"}],from:119.055,to:119.065},{signals:[{delta:107.83,assignment:"CH(3,4)"}],from:107.825,to:107.835}],nucleus:"13C",solvent:"D\u2082O",id:"ebc89310-96ea-4ade-a6be-08328dd27906"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:46.83,assignment:"CH\u2082(2,5)"}],from:46.824999999999996,to:46.835},{signals:[{delta:25.86,assignment:"CH\u2082(3,4)"}],from:25.855,to:25.865}],nucleus:"13C",solvent:"D\u2082O",id:"c8931096-ea9a-4e66-be08-328dd2790623"},{names:["silicone grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"931096ea-9ade-46be-8832-8dd27906232a"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:68.68,assignment:"CH\u2082(2,5)"}],from:68.67500000000001,to:68.685},{signals:[{delta:25.67,assignment:"CH\u2082(3,4)"}],from:25.665000000000003,to:25.675}],nucleus:"13C",solvent:"D\u2082O",id:"1096ea9a-de66-4e08-b28d-d27906232a55"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"96ea9ade-66be-4832-8dd2-7906232a5599"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:9.07,assignment:"CH\u2083"}],from:9.065,to:9.075000000000001},{signals:[{delta:47.19,assignment:"CH\u2082"}],from:47.184999999999995,to:47.195}],nucleus:"13C",solvent:"D\u2082O",id:"ea9ade66-be08-428d-9279-06232a559999"}];var i8=[{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:2.46,multiplicity:"s",assignment:"OH"}],integration:2,from:2.455,to:2.465}],nucleus:"1H",solvent:"THF-d\u2088",id:"3ad4a482-5195-4632-b303-1866ce21368d"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:1.89,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.885,to:1.8949999999999998}],nucleus:"1H",solvent:"THF-d\u2088",id:"d4a48251-9536-42f3-8318-66ce21368da4"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.05,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.045,to:2.0549999999999997}],nucleus:"1H",solvent:"THF-d\u2088",id:"a4825195-3632-4303-9866-ce21368da476"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:1.95,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.945,to:1.9549999999999998}],nucleus:"1H",solvent:"THF-d\u2088",id:"82519536-32f3-4318-a6ce-21368da476df"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.31,multiplicity:"s",assignment:"CH"}],integration:6,from:7.305,to:7.3149999999999995}],nucleus:"1H",solvent:"THF-d\u2088",id:"51953632-f303-4866-8e21-368da476dfb2"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.15,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.145,to:1.1549999999999998},{signals:[{js:[],delta:3.16,multiplicity:"s",assignment:"OH"}],integration:1,from:3.1550000000000002,to:3.165}],nucleus:"1H",solvent:"THF-d\u2088",id:"953632f3-0318-46ce-a136-8da476dfb226"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:7.89,multiplicity:"s",assignment:"CH"}],integration:1,from:7.885,to:7.895}],nucleus:"1H",solvent:"THF-d\u2088",id:"3632f303-1866-4e21-b68d-a476dfb226a6"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.57,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.565,to:3.5749999999999997}],nucleus:"1H",solvent:"THF-d\u2088",id:"32f30318-66ce-4136-8da4-76dfb226a6c2"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.44,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.435,to:1.4449999999999998}],nucleus:"1H",solvent:"THF-d\u2088",id:"f3031866-ce21-468d-a476-dfb226a6c262"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.77,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.765,to:3.775}],nucleus:"1H",solvent:"THF-d\u2088",id:"031866ce-2136-4da4-b6df-b226a6c26284"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:5.51,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:5.505,to:5.515}],nucleus:"1H",solvent:"THF-d\u2088",id:"1866ce21-368d-4476-9fb2-26a6c262845a"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.12,assignment:"CH\u2083"}],integration:6,from:1.0975000000000001,to:1.1425},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.38,assignment:"CH\u2082"}],integration:4,from:3.34875,to:3.41125}],nucleus:"1H",solvent:"THF-d\u2088",id:"66ce2136-8da4-46df-b226-a6c262845a2b"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.43,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.4050000000000002,to:3.455},{signals:[{js:[],delta:3.53,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.505,to:3.5549999999999997},{signals:[{js:[],delta:3.28,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.275,to:3.2849999999999997}],nucleus:"1H",solvent:"THF-d\u2088",id:"ce21368d-a476-4fb2-a6a6-c262845a2b62"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.91,multiplicity:"s",assignment:"CH"}],integration:1,from:7.905,to:7.915},{signals:[{js:[],delta:2.88,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.875,to:2.885},{signals:[{js:[],delta:2.76,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.755,to:2.7649999999999997}],nucleus:"1H",solvent:"THF-d\u2088",id:"21368da4-76df-4226-a6c2-62845a2b6228"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.56,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.555,to:3.565}],nucleus:"1H",solvent:"THF-d\u2088",id:"368da476-dfb2-46a6-8262-845a2b622830"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.28,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.275,to:3.2849999999999997},{signals:[{js:[],delta:3.43,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.4250000000000003,to:3.435}],nucleus:"1H",solvent:"THF-d\u2088",id:"8da476df-b226-46c2-a284-5a2b622830de"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.85,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.845,to:.855}],nucleus:"1H",solvent:"THF-d\u2088",id:"a476dfb2-26a6-4262-845a-2b622830decc"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.1,assignment:"CH\u2083"}],integration:3,from:1.0775000000000001,to:1.1225},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.51,assignment:"CH\u2082"}],integration:2,from:3.47875,to:3.54125},{signals:[{js:[],delta:3.3,multiplicity:"s",assignment:"OH"}],integration:1,from:3.295,to:3.3049999999999997}],nucleus:"1H",solvent:"THF-d\u2088",id:"76dfb226-a6c2-4284-9a2b-622830decc40"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:1.94,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:1.935,to:1.9449999999999998},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.04,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.00875,to:4.07125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.19,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.1675,to:1.2125}],nucleus:"1H",solvent:"THF-d\u2088",id:"dfb226a6-c262-445a-ab62-2830decc402b"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.36,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.355,to:5.365}],nucleus:"1H",solvent:"THF-d\u2088",id:"b226a6c2-6284-4a2b-a228-30decc402b9a"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.48,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.475,to:3.485}],nucleus:"1H",solvent:"THF-d\u2088",id:"26a6c262-845a-4b62-a830-decc402b9a56"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.85,to:.91,multiplicity:"m"},{signals:[{js:[],delta:1.29,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.27625,to:1.30375}],nucleus:"1H",solvent:"THF-d\u2088",id:"a6c26284-5a2b-4228-b0de-cc402b9a5697"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.18,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.1750000000000003,to:2.185}],nucleus:"1H",solvent:"THF-d\u2088",id:"c262845a-2b62-4830-9ecc-402b9a56973e"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.89,assignment:"CH\u2083"}],integration:6,from:.8675,to:.9125},{signals:[{js:[],delta:1.29,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.2650000000000001,to:1.315}],nucleus:"1H",solvent:"THF-d\u2088",id:"62845a2b-6228-40de-8c40-2b9a56973ebb"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.07,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.065,to:.07500000000000001}],nucleus:"1H",solvent:"THF-d\u2088",id:"845a2b62-2830-4ecc-802b-9a56973ebb6b"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.58,assignment:"CH\u2083"}],integration:18,from:2.563125,to:2.5968750000000003}],nucleus:"1H",solvent:"THF-d\u2088",id:"5a2b6228-30de-4c40-ab9a-56973ebb6b38"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.55,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.545,to:4.555}],nucleus:"1H",solvent:"THF-d\u2088",id:"2b622830-decc-402b-9a56-973ebb6b388e"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.48,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.4750000000000005,to:7.485},{signals:[{js:[],delta:6.94,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:6.9350000000000005,to:6.945}],nucleus:"1H",solvent:"THF-d\u2088",id:"622830de-cc40-4b9a-9697-3ebb6b388e25"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.19,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.185,to:.195}],nucleus:"1H",solvent:"THF-d\u2088",id:"2830decc-402b-4a56-973e-bb6b388e2562"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.27,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.265,to:3.275},{signals:[{js:[],delta:3.02,multiplicity:"s",assignment:"OH"}],integration:1,from:3.015,to:3.025}],nucleus:"1H",solvent:"THF-d\u2088",id:"30decc40-2b9a-4697-bebb-6b388e2562e4"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.31,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.305,to:4.3149999999999995}],nucleus:"1H",solvent:"THF-d\u2088",id:"decc402b-9a56-473e-bb6b-388e2562e4e3"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.89,assignment:"CH\u2083"}],integration:6,from:.8675,to:.9125},{signals:[{js:[],delta:1.31,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.2850000000000001,to:1.335}],nucleus:"1H",solvent:"THF-d\u2088",id:"cc402b9a-5697-4ebb-ab38-8e2562e4e3ff"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.9,assignment:"CH\u2083"}],integration:6,from:.87675,to:.92325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.33,assignment:"CH\u2082"}],integration:2,from:1.27025,to:1.38975}],nucleus:"1H",solvent:"THF-d\u2088",id:"402b9a56-973e-4b6b-b88e-2562e4e3ff42"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.08,assignment:"CH\u2083"}],integration:6,from:1.0675000000000001,to:1.0925},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.82,assignment:"CH"}],integration:1,from:3.77,to:3.8699999999999997}],nucleus:"1H",solvent:"THF-d\u2088",id:"2b9a5697-3ebb-4b38-8e25-62e4e3ff42de"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.69,assignment:"CH\u2083"}],integration:3,from:1.67325,to:1.70675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.89,assignment:"CH\u2082(1)"}],integration:1,from:4.8725,to:4.9075},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:4.99,assignment:"CH\u2082(2)"}],integration:1,from:4.96375,to:5.01625},{signals:[{js:[],delta:5.79,assignment:"CH",multiplicity:"m"}],integration:1,from:5.765,to:5.815}],nucleus:"1H",solvent:"THF-d\u2088",id:"9a56973e-bb6b-488e-a562-e4e3ff42de33"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.54,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.514999999999999,to:8.565},{signals:[{js:[],delta:7.25,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.225,to:7.275},{signals:[{js:[],delta:7.65,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.625,to:7.675000000000001}],nucleus:"1H",solvent:"THF-d\u2088",id:"56973ebb-6b38-4e25-a2e4-e3ff42de33be"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:9.96,assignment:"NH",multiplicity:"br t"}],integration:1,from:9.955,to:9.965000000000002},{signals:[{js:[],delta:6.66,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.635,to:6.6850000000000005},{signals:[{js:[],delta:6.02,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:5.994999999999999,to:6.045}],nucleus:"1H",solvent:"THF-d\u2088",id:"973ebb6b-388e-4562-a4e3-ff42de33beb1"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.75,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.725,to:2.775},{signals:[{js:[],delta:1.59,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.5650000000000002,to:1.615}],nucleus:"1H",solvent:"THF-d\u2088",id:"3ebb6b38-8e25-42e4-a3ff-42de33beb110"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.11,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.105,to:.115}],nucleus:"1H",solvent:"THF-d\u2088",id:"bb6b388e-2562-44e3-bf42-de33beb110ac"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.62,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.595,to:3.645},{signals:[{js:[],delta:1.79,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.7650000000000001,to:1.815}],nucleus:"1H",solvent:"THF-d\u2088",id:"6b388e25-62e4-43ff-82de-33beb110acf3"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.31,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.305,to:2.315},{signals:[{js:[],delta:7.1,assignment:"CH(2,4,6)",multiplicity:"m"}],integration:3,from:7.074999999999999,to:7.125},{signals:[{js:[],delta:7.19,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.165,to:7.215000000000001}],nucleus:"1H",solvent:"THF-d\u2088",id:"388e2562-e4e3-4f42-9e33-beb110acf36e"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.97,assignment:"CH\u2083"}],integration:6,from:.9475,to:.9924999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.46,assignment:"CH\u2082"}],integration:4,from:2.42875,to:2.49125}],nucleus:"1H",solvent:"THF-d\u2088",id:"8e2562e4-e3ff-42de-b3be-b110acf36eaf"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:1.52,multiplicity:"s",assignment:"OH"}],integration:2,from:1.5150000000000001,to:1.525}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"2562e4e3-ff42-4e33-beb1-10acf36eaf59"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:2.06,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.055,to:2.065}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"62e4e3ff-42de-43be-b110-acf36eaf5900"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.12,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.115,to:2.125}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"e4e3ff42-de33-4eb1-90ac-f36eaf5900af"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:1.97,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.965,to:1.9749999999999999}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"e3ff42de-33be-4110-acf3-6eaf5900af2c"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.35,multiplicity:"s",assignment:"CH"}],integration:6,from:7.345,to:7.3549999999999995}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"ff42de33-beb1-40ac-b36e-af5900af2cf8"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.24,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.235,to:1.2449999999999999}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"42de33be-b110-4cf3-aeaf-5900af2cf81a"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:7.32,multiplicity:"s",assignment:"CH"}],integration:1,from:7.315,to:7.325}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"de33beb1-10ac-436e-af59-00af2cf81a2f"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.59,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.585,to:3.5949999999999998}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"33beb110-acf3-4eaf-9900-af2cf81a2fed"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.44,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.435,to:1.4449999999999998}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"beb110ac-f36e-4f59-80af-2cf81a2fed92"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.76,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.755,to:3.7649999999999997}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"b110acf3-6eaf-4900-af2c-f81a2fed9206"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:5.33,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:5.325,to:5.335}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"10acf36e-af59-40af-acf8-1a2fed9206c2"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.15,assignment:"CH\u2083"}],integration:6,from:1.1275,to:1.1724999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.43,assignment:"CH\u2082"}],integration:4,from:3.39875,to:3.46125}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"acf36eaf-5900-4f2c-b81a-2fed9206c261"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.57,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.545,to:3.5949999999999998},{signals:[{js:[],delta:3.5,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.475,to:3.525},{signals:[{js:[],delta:3.33,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.325,to:3.335}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"f36eaf59-00af-4cf8-9a2f-ed9206c261ed"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.96,multiplicity:"s",assignment:"CH"}],integration:1,from:7.955,to:7.965},{signals:[{js:[],delta:2.91,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.9050000000000002,to:2.915},{signals:[{js:[],delta:2.82,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.815,to:2.8249999999999997}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"6eaf5900-af2c-481a-afed-9206c261ed14"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.65,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.645,to:3.655}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"af5900af-2cf8-4a2f-ad92-06c261ed1488"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.34,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.335,to:3.3449999999999998},{signals:[{js:[],delta:3.49,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.4850000000000003,to:3.495}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"5900af2c-f81a-4fed-9206-c261ed148817"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.85,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.845,to:.855}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"00af2cf8-1a2f-4d92-86c2-61ed1488178e"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.19,assignment:"CH\u2083"}],integration:3,from:1.1675,to:1.2125},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.66,assignment:"CH\u2082"}],integration:2,from:3.62875,to:3.69125},{signals:[{js:[],delta:1.33,multiplicity:"s",assignment:"OH"}],integration:1,from:1.3250000000000002,to:1.335}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"af2cf81a-2fed-4206-8261-ed1488178ed2"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:2,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:1.995,to:2.005},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.08,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.04875,to:4.11125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.23,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.2075,to:1.2525}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"2cf81a2f-ed92-46c2-a1ed-1488178ed209"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.4,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.3950000000000005,to:5.405}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"f81a2fed-9206-4261-ad14-88178ed20960"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.66,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.6550000000000002,to:3.665}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"1a2fed92-06c2-41ed-9488-178ed20960f1"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.84,to:.9,multiplicity:"m"},{signals:[{js:[],delta:1.27,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.25625,to:1.28375}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"2fed9206-c261-4d14-8817-8ed20960f149"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.2,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.1950000000000003,to:2.205}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"ed9206c2-61ed-4488-978e-d20960f1496e"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.89,assignment:"CH\u2083"}],integration:6,from:.8675,to:.9125},{signals:[{js:[],delta:1.27,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.245,to:1.295}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"9206c261-ed14-4817-8ed2-0960f1496ed8"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.07,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.065,to:.07500000000000001}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"06c261ed-1488-478e-9209-60f1496ed868"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.6,assignment:"CH\u2083"}],integration:18,from:2.583125,to:2.6168750000000003}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"c261ed14-8817-4ed2-8960-f1496ed868d8"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.59,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.585,to:4.595}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"61ed1488-178e-4209-a0f1-496ed868d88f"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.63,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.625,to:7.635},{signals:[{js:[],delta:7.07,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.065,to:7.075}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"ed148817-8ed2-4960-b149-6ed868d88f8d"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.21,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.205,to:.215}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"1488178e-d209-40f1-896e-d868d88f8d5b"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.42,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.415,to:3.425},{signals:[{js:[],delta:1.09,multiplicity:"s",assignment:"OH"}],integration:1,from:1.0850000000000002,to:1.095}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"88178ed2-0960-4149-aed8-68d88f8d5bbb"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.31,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.305,to:4.3149999999999995}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"178ed209-60f1-496e-9868-d88f8d5bbb41"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.89,assignment:"CH\u2083"}],integration:6,from:.8675,to:.9125},{signals:[{js:[],delta:1.3,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.2750000000000001,to:1.325}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"8ed20960-f149-4ed8-a8d8-8f8d5bbb41a6"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.9,assignment:"CH\u2083"}],integration:6,from:.87675,to:.92325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.32,assignment:"CH\u2082"}],integration:2,from:1.26025,to:1.37975}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"d20960f1-496e-4868-988f-8d5bbb41a681"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.17,assignment:"CH\u2083"}],integration:6,from:1.1575,to:1.1824999999999999},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.97,assignment:"CH"}],integration:1,from:3.9200000000000004,to:4.0200000000000005}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"0960f149-6ed8-48d8-8f8d-5bbb41a68163"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.71,assignment:"CH\u2083"}],integration:3,from:1.69325,to:1.72675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.93,assignment:"CH\u2082(1)"}],integration:1,from:4.9125,to:4.9475},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.03,assignment:"CH\u2082(2)"}],integration:1,from:5.00375,to:5.05625},{signals:[{js:[],delta:5.84,assignment:"CH",multiplicity:"m"}],integration:1,from:5.8149999999999995,to:5.865}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"60f1496e-d868-488f-8d5b-bb41a68163b9"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.59,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.565,to:8.615},{signals:[{js:[],delta:7.28,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.255,to:7.305000000000001},{signals:[{js:[],delta:7.68,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.654999999999999,to:7.705}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"f1496ed8-68d8-4f8d-9bbb-41a68163b96e"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:8.69,assignment:"NH",multiplicity:"br t"}],integration:1,from:8.684999999999999,to:8.695},{signals:[{js:[],delta:6.79,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.765,to:6.815},{signals:[{js:[],delta:6.19,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.165,to:6.215000000000001}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"496ed868-d88f-4d5b-bb41-a68163b96e99"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.82,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.795,to:2.8449999999999998},{signals:[{js:[],delta:1.67,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.645,to:1.6949999999999998}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"6ed868d8-8f8d-4bbb-81a6-8163b96e9999"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.09,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.08499999999999999,to:.095}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"d868d88f-8d5b-4b41-a681-63b96e999952"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.69,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.665,to:3.715},{signals:[{js:[],delta:1.82,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.7950000000000002,to:1.845}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"68d88f8d-5bbb-41a6-8163-b96e9999525e"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.34,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.335,to:2.3449999999999998},{signals:[{js:[],delta:7.15,assignment:"CH(2,4,6)",multiplicity:"m"}],integration:3,from:7.125,to:7.175000000000001},{signals:[{js:[],delta:7.24,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.215,to:7.265000000000001}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"d88f8d5b-bb41-4681-a3b9-6e9999525e01"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.99,assignment:"CH\u2083"}],integration:6,from:.9675,to:1.0125},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.48,assignment:"CH\u2082"}],integration:4,from:2.44875,to:2.51125}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"8f8d5bbb-41a6-4163-b96e-9999525e0107"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:1.56,multiplicity:"s",assignment:"OH"}],integration:2,from:1.5550000000000002,to:1.565}],nucleus:"1H",solvent:"CDCl\u2083",id:"8d5bbb41-a681-43b9-ae99-99525e0107da"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:2.1,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.095,to:2.105}],nucleus:"1H",solvent:"CDCl\u2083",id:"5bbb41a6-8163-496e-9999-525e0107da57"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.17,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.165,to:2.175}],nucleus:"1H",solvent:"CDCl\u2083",id:"bb41a681-63b9-4e99-9952-5e0107da5791"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:2.1,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.095,to:2.105}],nucleus:"1H",solvent:"CDCl\u2083",id:"41a68163-b96e-4999-925e-0107da5791d0"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.36,multiplicity:"s",assignment:"CH"}],integration:6,from:7.355,to:7.365}],nucleus:"1H",solvent:"CDCl\u2083",id:"a68163b9-6e99-4952-9e01-07da5791d029"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.28,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.2750000000000001,to:1.285}],nucleus:"1H",solvent:"CDCl\u2083",id:"8163b96e-9999-425e-8107-da5791d029ab"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:7.26,multiplicity:"s",assignment:"CH"}],integration:1,from:7.255,to:7.265}],nucleus:"1H",solvent:"CDCl\u2083",id:"63b96e99-9952-4e01-87da-5791d029ab22"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.67,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.665,to:3.675}],nucleus:"1H",solvent:"CDCl\u2083",id:"b96e9999-525e-4107-9a57-91d029ab22e6"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.43,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.425,to:1.4349999999999998}],nucleus:"1H",solvent:"CDCl\u2083",id:"6e999952-5e01-47da-9791-d029ab22e67b"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.73,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.725,to:3.735}],nucleus:"1H",solvent:"CDCl\u2083",id:"9999525e-0107-4a57-91d0-29ab22e67b1a"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:5.3,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:5.295,to:5.305}],nucleus:"1H",solvent:"CDCl\u2083",id:"99525e01-07da-4791-9029-ab22e67b1a6c"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.21,assignment:"CH\u2083"}],integration:6,from:1.1875,to:1.2325},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.48,assignment:"CH\u2082"}],integration:4,from:3.44875,to:3.51125}],nucleus:"1H",solvent:"CDCl\u2083",id:"525e0107-da57-41d0-a9ab-22e67b1a6cf2"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.65,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.625,to:3.675},{signals:[{js:[],delta:3.57,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.545,to:3.5949999999999998},{signals:[{js:[],delta:3.39,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.3850000000000002,to:3.395}],nucleus:"1H",solvent:"CDCl\u2083",id:"5e0107da-5791-4029-ab22-e67b1a6cf259"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:8.02,multiplicity:"s",assignment:"CH"}],integration:1,from:8.014999999999999,to:8.025},{signals:[{js:[],delta:2.96,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.955,to:2.965},{signals:[{js:[],delta:2.88,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.875,to:2.885}],nucleus:"1H",solvent:"CDCl\u2083",id:"0107da57-91d0-49ab-a2e6-7b1a6cf259e5"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.71,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.705,to:3.715}],nucleus:"1H",solvent:"CDCl\u2083",id:"07da5791-d029-4b22-a67b-1a6cf259e5a7"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.4,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.395,to:3.405},{signals:[{js:[],delta:3.55,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.545,to:3.5549999999999997}],nucleus:"1H",solvent:"CDCl\u2083",id:"da5791d0-29ab-42e6-bb1a-6cf259e5a7ca"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.87,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.865,to:.875}],nucleus:"1H",solvent:"CDCl\u2083",id:"5791d029-ab22-467b-9a6c-f259e5a7ca3e"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.25,assignment:"CH\u2083"}],integration:3,from:1.2275,to:1.2725},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.72,assignment:"CH\u2082"}],integration:2,from:3.68875,to:3.75125},{signals:[{js:[],delta:1.32,multiplicity:"s",assignment:"OH"}],integration:1,from:1.3150000000000002,to:1.325}],nucleus:"1H",solvent:"CDCl\u2083",id:"91d029ab-22e6-4b1a-acf2-59e5a7ca3e20"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:2.05,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:2.045,to:2.0549999999999997},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.12,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.08875,to:4.15125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.26,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.2375,to:1.2825}],nucleus:"1H",solvent:"CDCl\u2083",id:"d029ab22-e67b-4a6c-b259-e5a7ca3e202e"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.4,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.3950000000000005,to:5.405}],nucleus:"1H",solvent:"CDCl\u2083",id:"29ab22e6-7b1a-4cf2-99e5-a7ca3e202e30"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.76,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.755,to:3.7649999999999997}],nucleus:"1H",solvent:"CDCl\u2083",id:"ab22e67b-1a6c-4259-a5a7-ca3e202e302d"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.84,to:.87,multiplicity:"m"},{signals:[{js:[],delta:1.25,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.23625,to:1.26375}],nucleus:"1H",solvent:"CDCl\u2083",id:"22e67b1a-6cf2-49e5-a7ca-3e202e302d69"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.24,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.2350000000000003,to:2.245}],nucleus:"1H",solvent:"CDCl\u2083",id:"e67b1a6c-f259-45a7-8a3e-202e302d6953"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.8575,to:.9025},{signals:[{js:[],delta:1.26,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.235,to:1.285}],nucleus:"1H",solvent:"CDCl\u2083",id:"7b1a6cf2-59e5-47ca-be20-2e302d6953ed"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.07,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.065,to:.07500000000000001}],nucleus:"1H",solvent:"CDCl\u2083",id:"1a6cf259-e5a7-4a3e-a02e-302d6953ed4d"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.65,assignment:"CH\u2083"}],integration:18,from:2.6331249999999997,to:2.666875}],nucleus:"1H",solvent:"CDCl\u2083",id:"6cf259e5-a7ca-4e20-ae30-2d6953ed4dc1"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.62,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.615,to:4.625}],nucleus:"1H",solvent:"CDCl\u2083",id:"f259e5a7-ca3e-402e-b02d-6953ed4dc1d7"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.67,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.665,to:7.675},{signals:[{js:[],delta:7.1,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.095,to:7.1049999999999995}],nucleus:"1H",solvent:"CDCl\u2083",id:"59e5a7ca-3e20-4e30-ad69-53ed4dc1d75b"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.22,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.215,to:.225}],nucleus:"1H",solvent:"CDCl\u2083",id:"e5a7ca3e-202e-402d-a953-ed4dc1d75bf5"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.49,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.4850000000000003,to:3.495},{signals:[{js:[],delta:1.09,multiplicity:"s",assignment:"OH"}],integration:1,from:1.0850000000000002,to:1.095}],nucleus:"1H",solvent:"CDCl\u2083",id:"a7ca3e20-2e30-4d69-93ed-4dc1d75bf5d3"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.33,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.325,to:4.335}],nucleus:"1H",solvent:"CDCl\u2083",id:"ca3e202e-302d-4953-ad4d-c1d75bf5d3f3"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.8575,to:.9025},{signals:[{js:[],delta:1.27,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.245,to:1.295}],nucleus:"1H",solvent:"CDCl\u2083",id:"3e202e30-2d69-43ed-8dc1-d75bf5d3f31d"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.9,assignment:"CH\u2083"}],integration:6,from:.87675,to:.92325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.32,assignment:"CH\u2082"}],integration:2,from:1.26025,to:1.37975}],nucleus:"1H",solvent:"CDCl\u2083",id:"202e302d-6953-4d4d-81d7-5bf5d3f31dbe"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.22,assignment:"CH\u2083"}],integration:6,from:1.2075,to:1.2325},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:4.04,assignment:"CH"}],integration:1,from:3.99,to:4.09}],nucleus:"1H",solvent:"CDCl\u2083",id:"2e302d69-53ed-4dc1-975b-f5d3f31dbeae"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.73,assignment:"CH\u2083"}],integration:3,from:1.71325,to:1.74675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.94,assignment:"CH\u2082(1)"}],integration:1,from:4.9225,to:4.9575000000000005},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.03,assignment:"CH\u2082(2)"}],integration:1,from:5.00375,to:5.05625},{signals:[{js:[],delta:5.83,assignment:"CH",multiplicity:"m"}],integration:1,from:5.805,to:5.855}],nucleus:"1H",solvent:"CDCl\u2083",id:"302d6953-ed4d-41d7-9bf5-d3f31dbeaef6"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.62,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.594999999999999,to:8.645},{signals:[{js:[],delta:7.29,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.265,to:7.315},{signals:[{js:[],delta:7.68,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.654999999999999,to:7.705}],nucleus:"1H",solvent:"CDCl\u2083",id:"2d6953ed-4dc1-475b-b5d3-f31dbeaef6dc"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:8.4,assignment:"NH",multiplicity:"br t"}],integration:1,from:8.395,to:8.405000000000001},{signals:[{js:[],delta:6.83,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.805,to:6.855},{signals:[{js:[],delta:6.26,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.234999999999999,to:6.285}],nucleus:"1H",solvent:"CDCl\u2083",id:"6953ed4d-c1d7-4bf5-93f3-1dbeaef6dcae"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.87,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.845,to:2.895},{signals:[{js:[],delta:1.68,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.655,to:1.7049999999999998}],nucleus:"1H",solvent:"CDCl\u2083",id:"53ed4dc1-d75b-45d3-b31d-beaef6dcae0f"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.07,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.065,to:.07500000000000001}],nucleus:"1H",solvent:"CDCl\u2083",id:"ed4dc1d7-5bf5-43f3-9dbe-aef6dcae0f08"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.76,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.735,to:3.7849999999999997},{signals:[{js:[],delta:1.85,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.8250000000000002,to:1.875}],nucleus:"1H",solvent:"CDCl\u2083",id:"4dc1d75b-f5d3-431d-beae-f6dcae0f089c"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.36,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.355,to:2.3649999999999998},{signals:[{js:[],delta:7.17,assignment:"CH(2,4,6)",multiplicity:"m"}],integration:3,from:7.145,to:7.195},{signals:[{js:[],delta:7.25,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.225,to:7.275}],nucleus:"1H",solvent:"CDCl\u2083",id:"c1d75bf5-d3f3-4dbe-aef6-dcae0f089ce5"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.03,assignment:"CH\u2083"}],integration:6,from:1.0075,to:1.0525},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.53,assignment:"CH\u2082"}],integration:4,from:2.49875,to:2.56125}],nucleus:"1H",solvent:"CDCl\u2083",id:"d75bf5d3-f31d-4eae-b6dc-ae0f089ce51b"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:.43,multiplicity:"s",assignment:"OH"}],integration:2,from:.425,to:.435}],nucleus:"1H",solvent:"toluene-d\u2088",id:"5bf5d3f3-1dbe-4ef6-9cae-0f089ce51bb1"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:1.57,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.5650000000000002,to:1.575}],nucleus:"1H",solvent:"toluene-d\u2088",id:"f5d3f31d-beae-46dc-ae0f-089ce51bb1a2"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:1.57,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:1.5650000000000002,to:1.575}],nucleus:"1H",solvent:"toluene-d\u2088",id:"d3f31dbe-aef6-4cae-8f08-9ce51bb1a21d"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:.69,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:.6849999999999999,to:.695}],nucleus:"1H",solvent:"toluene-d\u2088",id:"f31dbeae-f6dc-4e0f-889c-e51bb1a21dcc"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.12,multiplicity:"s",assignment:"CH"}],integration:6,from:7.115,to:7.125}],nucleus:"1H",solvent:"toluene-d\u2088",id:"1dbeaef6-dcae-4f08-9ce5-1bb1a21dcc47"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.03,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.0250000000000001,to:1.035},{signals:[{js:[],delta:.58,multiplicity:"s",assignment:"OH"}],integration:1,from:.575,to:.585}],nucleus:"1H",solvent:"toluene-d\u2088",id:"beaef6dc-ae0f-489c-a51b-b1a21dcc472a"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:6.1,multiplicity:"s",assignment:"CH"}],integration:1,from:6.095,to:6.1049999999999995}],nucleus:"1H",solvent:"toluene-d\u2088",id:"aef6dcae-0f08-4ce5-9bb1-a21dcc472ab0"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.36,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.355,to:3.3649999999999998}],nucleus:"1H",solvent:"toluene-d\u2088",id:"f6dcae0f-089c-451b-b1a2-1dcc472ab086"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.4,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.395,to:1.4049999999999998}],nucleus:"1H",solvent:"toluene-d\u2088",id:"dcae0f08-9ce5-4bb1-a21d-cc472ab08669"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:2.91,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:2.9050000000000002,to:2.915}],nucleus:"1H",solvent:"toluene-d\u2088",id:"ae0f089c-e51b-41a2-9dcc-472ab08669b5"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:4.32,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:4.315,to:4.325}],nucleus:"1H",solvent:"toluene-d\u2088",id:"0f089ce5-1bb1-421d-8c47-2ab08669b5cd"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.1,assignment:"CH\u2083"}],integration:6,from:1.0775000000000001,to:1.1225},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.25,assignment:"CH\u2082"}],integration:4,from:3.21875,to:3.28125}],nucleus:"1H",solvent:"toluene-d\u2088",id:"089ce51b-b1a2-4dcc-872a-b08669b5cd43"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.43,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.4050000000000002,to:3.455},{signals:[{js:[],delta:3.31,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.285,to:3.335},{signals:[{js:[],delta:3.12,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.115,to:3.125}],nucleus:"1H",solvent:"toluene-d\u2088",id:"9ce51bb1-a21d-4c47-aab0-8669b5cd43e2"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.57,multiplicity:"s",assignment:"CH"}],integration:1,from:7.565,to:7.575},{signals:[{js:[],delta:2.37,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.365,to:2.375},{signals:[{js:[],delta:1.96,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.955,to:1.9649999999999999}],nucleus:"1H",solvent:"toluene-d\u2088",id:"e51bb1a2-1dcc-472a-b086-69b5cd43e284"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.33,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.325,to:3.335}],nucleus:"1H",solvent:"toluene-d\u2088",id:"1bb1a21d-cc47-4ab0-8669-b5cd43e2842c"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.12,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.115,to:3.125},{signals:[{js:[],delta:3.31,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.305,to:3.315}],nucleus:"1H",solvent:"toluene-d\u2088",id:"b1a21dcc-472a-4086-a9b5-cd43e2842cb2"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.81,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.805,to:.8150000000000001}],nucleus:"1H",solvent:"toluene-d\u2088",id:"a21dcc47-2ab0-4669-b5cd-43e2842cb2c8"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.97,assignment:"CH\u2083"}],integration:3,from:.9475,to:.9924999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.36,assignment:"CH\u2082"}],integration:2,from:3.32875,to:3.39125},{signals:[{js:[],delta:.83,multiplicity:"s",assignment:"OH"}],integration:1,from:.825,to:.835}],nucleus:"1H",solvent:"toluene-d\u2088",id:"1dcc472a-b086-49b5-8d43-e2842cb2c88b"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:1.69,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:1.685,to:1.6949999999999998},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.87,assignment:"CH\u2082CH\u2083"}],integration:2,from:3.83875,to:3.90125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.94,assignment:"CH\u2082CH\u2083"}],integration:3,from:.9175,to:.9624999999999999}],nucleus:"1H",solvent:"toluene-d\u2088",id:"cc472ab0-8669-45cd-83e2-842cb2c88b81"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.25,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.245,to:5.255}],nucleus:"1H",solvent:"toluene-d\u2088",id:"472ab086-69b5-4d43-a284-2cb2c88b81eb"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.36,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.355,to:3.3649999999999998}],nucleus:"1H",solvent:"toluene-d\u2088",id:"2ab08669-b5cd-43e2-842c-b2c88b81eb96"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.89,to:.96,multiplicity:"m"},{signals:[{js:[],delta:1.33,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.3162500000000001,to:1.34375}],nucleus:"1H",solvent:"toluene-d\u2088",id:"b08669b5-cd43-4284-acb2-c88b81eb96d6"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.1,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.095,to:2.105}],nucleus:"1H",solvent:"toluene-d\u2088",id:"8669b5cd-43e2-442c-b2c8-8b81eb96d6bd"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.8575,to:.9025},{signals:[{js:[],delta:1.22,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.195,to:1.2449999999999999}],nucleus:"1H",solvent:"toluene-d\u2088",id:"69b5cd43-e284-4cb2-888b-81eb96d6bd71"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.1,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.095,to:.10500000000000001}],nucleus:"1H",solvent:"toluene-d\u2088",id:"b5cd43e2-842c-42c8-8b81-eb96d6bd718c"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.42,assignment:"CH\u2083"}],integration:18,from:2.4031249999999997,to:2.436875}],nucleus:"1H",solvent:"toluene-d\u2088",id:"cd43e284-2cb2-488b-81eb-96d6bd718cba"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.5,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.495,to:4.505}],nucleus:"1H",solvent:"toluene-d\u2088",id:"43e2842c-b2c8-4b81-ab96-d6bd718cbabb"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.3,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.295,to:7.305},{signals:[{js:[],delta:6.86,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:6.855,to:6.865}],nucleus:"1H",solvent:"toluene-d\u2088",id:"e2842cb2-c88b-41eb-96d6-bd718cbabbca"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.17,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.165,to:.17500000000000002}],nucleus:"1H",solvent:"toluene-d\u2088",id:"842cb2c8-8b81-4b96-96bd-718cbabbca91"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.03,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.025,to:3.0349999999999997}],nucleus:"1H",solvent:"toluene-d\u2088",id:"2cb2c88b-81eb-46d6-bd71-8cbabbca9182"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:3.01,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.005,to:3.0149999999999997}],nucleus:"1H",solvent:"toluene-d\u2088",id:"b2c88b81-eb96-46bd-b18c-babbca9182ad"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.87,assignment:"CH\u2083"}],integration:6,from:.8475,to:.8925},{signals:[{js:[],delta:1.25,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.225,to:1.275}],nucleus:"1H",solvent:"toluene-d\u2088",id:"c88b81eb-96d6-4d71-8cba-bbca9182ad01"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.89,assignment:"CH\u2083"}],integration:6,from:.86675,to:.91325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.32,assignment:"CH\u2082"}],integration:2,from:1.26025,to:1.37975}],nucleus:"1H",solvent:"toluene-d\u2088",id:"8b81eb96-d6bd-418c-babb-ca9182ad0197"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:.95,assignment:"CH\u2083"}],integration:6,from:.9375,to:.9624999999999999},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.65,assignment:"CH"}],integration:1,from:3.6,to:3.6999999999999997}],nucleus:"1H",solvent:"toluene-d\u2088",id:"81eb96d6-bd71-4cba-bbca-9182ad0197c7"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.55,assignment:"CH\u2083"}],integration:3,from:1.53325,to:1.56675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.92,assignment:"CH\u2082(1)"}],integration:1,from:4.9025,to:4.9375},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:4.98,assignment:"CH\u2082(2)"}],integration:1,from:4.95375,to:5.0062500000000005},{signals:[{js:[],delta:5.7,assignment:"CH",multiplicity:"m"}],integration:1,from:5.675,to:5.7250000000000005}],nucleus:"1H",solvent:"toluene-d\u2088",id:"eb96d6bd-718c-4abb-8a91-82ad0197c7ba"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.47,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.445,to:8.495000000000001},{signals:[{js:[],delta:6.67,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:6.645,to:6.695},{signals:[{js:[],delta:6.99,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:6.965,to:7.015000000000001}],nucleus:"1H",solvent:"toluene-d\u2088",id:"96d6bd71-8cba-4bca-9182-ad0197c7ba25"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:7.71,assignment:"NH",multiplicity:"br t"}],integration:1,from:7.705,to:7.715},{signals:[{js:[],delta:6.43,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.404999999999999,to:6.455},{signals:[{js:[],delta:6.27,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.244999999999999,to:6.295}],nucleus:"1H",solvent:"toluene-d\u2088",id:"d6bd718c-babb-4a91-82ad-0197c7ba258f"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.54,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.515,to:2.565},{signals:[{js:[],delta:1.36,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.3350000000000002,to:1.385}],nucleus:"1H",solvent:"toluene-d\u2088",id:"bd718cba-bbca-4182-ad01-97c7ba258f07"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.26,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.255,to:.265}],nucleus:"1H",solvent:"toluene-d\u2088",id:"718cbabb-ca91-42ad-8197-c7ba258f07d2"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.54,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.515,to:3.565},{signals:[{js:[],delta:1.43,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.405,to:1.4549999999999998}],nucleus:"1H",solvent:"toluene-d\u2088",id:"8cbabbca-9182-4d01-97c7-ba258f07d2cf"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.11,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.105,to:2.1149999999999998},{signals:[],integration:3,from:6.96,to:7.01,multiplicity:"m"},{signals:[{js:[],delta:7.09,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.0649999999999995,to:7.115}],nucleus:"1H",solvent:"toluene-d\u2088",id:"babbca91-82ad-4197-87ba-258f07d2cf76"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.95,assignment:"CH\u2083"}],integration:6,from:.9275,to:.9724999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.39,assignment:"CH\u2082"}],integration:4,from:2.35875,to:2.42125}],nucleus:"1H",solvent:"toluene-d\u2088",id:"bbca9182-ad01-47c7-ba25-8f07d2cf760b"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:.4,multiplicity:"s",assignment:"OH"}],integration:2,from:.395,to:.405}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"ca9182ad-0197-47ba-a58f-07d2cf760b06"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:1.52,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.5150000000000001,to:1.525}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"9182ad01-97c7-4a25-8f07-d2cf760b0655"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:1.55,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:1.5450000000000002,to:1.555}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"82ad0197-c7ba-458f-87d2-cf760b06559f"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:.58,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:.575,to:.585}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"ad0197c7-ba25-4f07-92cf-760b06559f23"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.15,multiplicity:"s",assignment:"CH"}],integration:6,from:7.1450000000000005,to:7.155}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"0197c7ba-258f-47d2-8f76-0b06559f2342"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.05,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.0450000000000002,to:1.055},{signals:[{js:[],delta:.63,multiplicity:"s",assignment:"OH"}],integration:1,from:.625,to:.635}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"97c7ba25-8f07-42cf-b60b-06559f2342f4"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:6.15,multiplicity:"s",assignment:"CH"}],integration:1,from:6.1450000000000005,to:6.155}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"c7ba258f-07d2-4f76-8b06-559f2342f456"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.39,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.3850000000000002,to:3.395}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"ba258f07-d2cf-460b-8655-9f2342f4565a"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.4,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.395,to:1.4049999999999998}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"258f07d2-cf76-4b06-959f-2342f4565a96"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:2.9,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:2.895,to:2.905}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"8f07d2cf-760b-4655-9f23-42f4565a9681"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:4.27,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:4.265,to:4.2749999999999995}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"07d2cf76-0b06-459f-a342-f4565a9681f2"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.11,assignment:"CH\u2083"}],integration:6,from:1.0875000000000001,to:1.1325},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.26,assignment:"CH\u2082"}],integration:4,from:3.22875,to:3.29125}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"d2cf760b-0655-4f23-82f4-565a9681f284"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.46,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.435,to:3.485},{signals:[{js:[],delta:3.34,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.315,to:3.3649999999999998},{signals:[{js:[],delta:3.11,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.105,to:3.1149999999999998}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"cf760b06-559f-4342-b456-5a9681f28458"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.63,multiplicity:"s",assignment:"CH"}],integration:1,from:7.625,to:7.635},{signals:[{js:[],delta:2.36,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.355,to:2.3649999999999998},{signals:[{js:[],delta:1.86,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.8550000000000002,to:1.865}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"760b0655-9f23-42f4-965a-9681f28458e3"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.35,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.345,to:3.355}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"0b06559f-2342-4456-9a96-81f28458e3ce"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.12,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.115,to:3.125},{signals:[{js:[],delta:3.33,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.325,to:3.335}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"06559f23-42f4-465a-9681-f28458e3ce97"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.8,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.795,to:.805}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"559f2342-f456-4a96-81f2-8458e3ce9766"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.96,assignment:"CH\u2083"}],integration:3,from:.9375,to:.9824999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.34,assignment:"CH\u2082"}],integration:2,from:3.30875,to:3.37125},{signals:[{js:[],delta:.5,multiplicity:"s",assignment:"OH"}],integration:1,from:.495,to:.505}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"9f2342f4-565a-4681-b284-58e3ce9766fc"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:1.65,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:1.645,to:1.6549999999999998},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.89,assignment:"CH\u2082CH\u2083"}],integration:2,from:3.85875,to:3.92125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.92,assignment:"CH\u2082CH\u2083"}],integration:3,from:.8975000000000001,to:.9425}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"2342f456-5a96-41f2-8458-e3ce9766fcbf"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.25,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.245,to:5.255}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"42f4565a-9681-4284-98e3-ce9766fcbf3e"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.41,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.4050000000000002,to:3.415}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"f4565a96-81f2-4458-a3ce-9766fcbf3e4c"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.9,to:.98,multiplicity:"m"},{signals:[{js:[],delta:1.32,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.3062500000000001,to:1.33375}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"565a9681-f284-48e3-8e97-66fcbf3e4cbd"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.13,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.125,to:2.135}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"5a9681f2-8458-43ce-9766-fcbf3e4cbdf3"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.89,assignment:"CH\u2083"}],integration:6,from:.8675,to:.9125},{signals:[{js:[],delta:1.24,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.215,to:1.265}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"9681f284-58e3-4e97-a6fc-bf3e4cbdf34f"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.12,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.11499999999999999,to:.125}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"81f28458-e3ce-4766-bcbf-3e4cbdf34fd4"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.4,assignment:"CH\u2083"}],integration:18,from:2.3831249999999997,to:2.416875}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"f28458e3-ce97-46fc-bf3e-4cbdf34fd49d"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.47,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.465,to:4.475}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"8458e3ce-9766-4cbf-be4c-bdf34fd49d29"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.33,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.325,to:7.335},{signals:[{js:[],delta:6.9,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:6.8950000000000005,to:6.905}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"58e3ce97-66fc-4f3e-8cbd-f34fd49d2907"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.16,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.155,to:.165}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"e3ce9766-fcbf-4e4c-bdf3-4fd49d290767"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.07,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.065,to:3.0749999999999997}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"ce9766fc-bf3e-4cbd-b34f-d49d290767c6"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:2.94,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.935,to:2.945}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"9766fcbf-3e4c-4df3-8fd4-9d290767c6a3"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.87,assignment:"CH\u2083"}],integration:6,from:.8475,to:.8925},{signals:[{js:[],delta:1.23,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.205,to:1.255}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"66fcbf3e-4cbd-434f-949d-290767c6a35c"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.86,assignment:"CH\u2083"}],integration:6,from:.83675,to:.88325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.26,assignment:"CH\u2082"}],integration:2,from:1.20025,to:1.31975}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"fcbf3e4c-bdf3-4fd4-9d29-0767c6a35ce5"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:.95,assignment:"CH\u2083"}],integration:6,from:.9375,to:.9624999999999999},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.67,assignment:"CH"}],integration:1,from:3.62,to:3.7199999999999998}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"bf3e4cbd-f34f-449d-a907-67c6a35ce585"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.55,assignment:"CH\u2083"}],integration:3,from:1.53325,to:1.56675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.95,assignment:"CH\u2082(1)"}],integration:1,from:4.9325,to:4.9675},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.01,assignment:"CH\u2082(2)"}],integration:1,from:4.98375,to:5.03625},{signals:[{js:[],delta:5.72,assignment:"CH",multiplicity:"m"}],integration:1,from:5.694999999999999,to:5.745}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"3e4cbdf3-4fd4-4d29-8767-c6a35ce585c8"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.53,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.504999999999999,to:8.555},{signals:[{js:[],delta:6.66,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:6.635,to:6.6850000000000005},{signals:[{js:[],delta:6.98,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:6.955,to:7.005000000000001}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"4cbdf34f-d49d-4907-a7c6-a35ce585c82c"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:7.8,assignment:"NH",multiplicity:"br t"}],integration:1,from:7.795,to:7.805},{signals:[{js:[],delta:6.48,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.455,to:6.505000000000001},{signals:[{js:[],delta:6.37,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.345,to:6.3950000000000005}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"bdf34fd4-9d29-4767-86a3-5ce585c82c55"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.54,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.515,to:2.565},{signals:[{js:[],delta:1.33,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.3050000000000002,to:1.355}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"f34fd49d-2907-47c6-a35c-e585c82c5555"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.29,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.285,to:.295}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"4fd49d29-0767-46a3-9ce5-85c82c555591"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.57,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.545,to:3.5949999999999998},{signals:[{js:[],delta:1.4,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.375,to:1.4249999999999998}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"d49d2907-67c6-435c-a585-c82c55559159"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.11,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.105,to:2.1149999999999998},{signals:[{js:[],delta:7.02,assignment:"CH(2,4,6)",multiplicity:"m"}],integration:3,from:6.994999999999999,to:7.045},{signals:[{js:[],delta:7.13,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.1049999999999995,to:7.155}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"9d290767-c6a3-4ce5-85c8-2c5555915908"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.96,assignment:"CH\u2083"}],integration:6,from:.9375,to:.9824999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.4,assignment:"CH\u2082"}],integration:4,from:2.36875,to:2.43125}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"290767c6-a35c-4585-882c-55559159087d"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:1.03,multiplicity:"s",assignment:"OH"}],integration:2,from:1.0250000000000001,to:1.035}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"0767c6a3-5ce5-45c8-ac55-559159087d42"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:1.76,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.7550000000000001,to:1.765}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"67c6a35c-e585-482c-9555-9159087d42d6"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:1.77,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:1.7650000000000001,to:1.775}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"c6a35ce5-85c8-4c55-9591-59087d42d6db"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:1.21,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.205,to:1.2149999999999999}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"a35ce585-c82c-4555-9159-087d42d6dbf8"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.2,multiplicity:"s",assignment:"CH"}],integration:6,from:7.195,to:7.205}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"5ce585c8-2c55-4591-9908-7d42d6dbf8f6"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.12,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.1150000000000002,to:1.125},{signals:[{js:[],delta:1.3,multiplicity:"s",assignment:"OH"}],integration:1,from:1.2950000000000002,to:1.305}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"e585c82c-5555-4159-887d-42d6dbf8f60a"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:6.74,multiplicity:"s",assignment:"CH"}],integration:1,from:6.735,to:6.745}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"85c82c55-5591-4908-bd42-d6dbf8f60ac4"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.41,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.4050000000000002,to:3.415}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"c82c5555-9159-487d-82d6-dbf8f60ac4bf"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.37,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.3650000000000002,to:1.375}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"2c555591-5908-4d42-96db-f8f60ac4bf95"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.26,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.255,to:3.2649999999999997}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"55559159-087d-42d6-9bf8-f60ac4bf9543"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:4.77,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:4.765,to:4.7749999999999995}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"55915908-7d42-46db-b8f6-0ac4bf95430a"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.1,assignment:"CH\u2083"}],integration:6,from:1.0775000000000001,to:1.1225},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.31,assignment:"CH\u2082"}],integration:4,from:3.27875,to:3.34125}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"9159087d-42d6-4bf8-b60a-c4bf95430a06"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.49,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.4650000000000003,to:3.515},{signals:[{js:[],delta:3.37,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.345,to:3.395},{signals:[{js:[],delta:3.16,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.1550000000000002,to:3.165}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"59087d42-d6db-48f6-8ac4-bf95430a06db"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.73,multiplicity:"s",assignment:"CH"}],integration:1,from:7.7250000000000005,to:7.735},{signals:[{js:[],delta:2.51,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.505,to:2.5149999999999997},{signals:[{js:[],delta:2.3,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.295,to:2.3049999999999997}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"087d42d6-dbf8-460a-84bf-95430a06db47"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.45,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.4450000000000003,to:3.455}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"7d42d6db-f8f6-4ac4-bf95-430a06db470f"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.17,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.165,to:3.175},{signals:[{js:[],delta:3.37,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.365,to:3.375}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"42d6dbf8-f60a-44bf-9543-0a06db470fd2"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.79,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.785,to:.795}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"d6dbf8f6-0ac4-4f95-830a-06db470fd209"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.06,assignment:"CH\u2083"}],integration:3,from:1.0375,to:1.0825},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.51,assignment:"CH\u2082"}],integration:2,from:3.47875,to:3.54125},{signals:[{js:[],delta:1.39,multiplicity:"s",assignment:"OH"}],integration:1,from:1.385,to:1.3949999999999998}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"dbf8f60a-c4bf-4543-8a06-db470fd209ad"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:1.78,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:1.7750000000000001,to:1.785},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.96,assignment:"CH\u2082CH\u2083"}],integration:2,from:3.92875,to:3.99125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.04,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.0175,to:1.0625}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"f8f60ac4-bf95-430a-86db-470fd209adca"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.29,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.285,to:5.295}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"f60ac4bf-9543-4a06-9b47-0fd209adca98"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.58,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.575,to:3.585}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"0ac4bf95-430a-46db-870f-d209adca98b8"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.86,to:.92,multiplicity:"m"},{signals:[{js:[],delta:1.3,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.2862500000000001,to:1.31375}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"c4bf9543-0a06-4b47-8fd2-09adca98b85d"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.1,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.095,to:2.105}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"bf95430a-06db-470f-9209-adca98b85db4"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.85,assignment:"CH\u2083"}],integration:6,from:.8275,to:.8724999999999999},{signals:[{js:[],delta:1.19,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.165,to:1.2149999999999999}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"95430a06-db47-4fd2-89ad-ca98b85db45f"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.1,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.095,to:.10500000000000001}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"430a06db-470f-4209-adca-98b85db45fe8"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.47,assignment:"CH\u2083"}],integration:18,from:2.453125,to:2.4868750000000004}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"0a06db47-0fd2-49ad-8a98-b85db45fe879"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.49,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.485,to:4.495}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"06db470f-d209-4dca-98b8-5db45fe87967"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.53,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.525,to:7.535},{signals:[{js:[],delta:7.01,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.005,to:7.015}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"db470fd2-09ad-4a98-b85d-b45fe8796726"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.15,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.145,to:.155}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"470fd209-adca-48b8-9db4-5fe8796726c0"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.25,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.245,to:3.255},{signals:[{js:[],delta:1.3,multiplicity:"s",assignment:"OH"}],integration:1,from:1.2950000000000002,to:1.305}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"0fd209ad-ca98-485d-b45f-e8796726c032"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:3.59,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.585,to:3.5949999999999998}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"d209adca-98b8-4db4-9fe8-796726c032b2"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.84,assignment:"CH\u2083"}],integration:6,from:.8175,to:.8624999999999999},{signals:[{js:[],delta:1.23,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.205,to:1.255}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"2484baf3-021c-4154-b71c-8dc862404978"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.84,assignment:"CH\u2083"}],integration:6,from:.81675,to:.86325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.26,assignment:"CH\u2082"}],integration:2,from:1.20025,to:1.31975}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"84baf302-1c81-44f7-9c8d-c862404978c3"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.04,assignment:"CH\u2083"}],integration:6,from:1.0275,to:1.0525},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.82,assignment:"CH"}],integration:1,from:3.77,to:3.8699999999999997}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"baf3021c-8154-471c-8dc8-62404978c306"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.58,assignment:"CH\u2083"}],integration:3,from:1.56325,to:1.5967500000000001},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.91,assignment:"CH\u2082(1)"}],integration:1,from:4.8925,to:4.9275},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:4.98,assignment:"CH\u2082(2)"}],integration:1,from:4.95375,to:5.0062500000000005},{signals:[{js:[],delta:5.72,assignment:"CH",multiplicity:"m"}],integration:1,from:5.694999999999999,to:5.745}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"f3021c81-54f7-4c8d-8862-404978c3064b"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.51,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.485,to:8.535},{signals:[{js:[],delta:6.9,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:6.875,to:6.925000000000001},{signals:[{js:[],delta:7.25,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.225,to:7.275}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"021c8154-f71c-4dc8-a240-4978c3064b78"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:8.61,assignment:"NH",multiplicity:"br t"}],integration:1,from:8.604999999999999,to:8.615},{signals:[{js:[],delta:6.62,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.595,to:6.6450000000000005},{signals:[{js:[],delta:6.27,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.244999999999999,to:6.295}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"1c8154f7-1c8d-4862-8049-78c3064b78fd"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.64,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.615,to:2.665},{signals:[{js:[],delta:1.43,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.405,to:1.4549999999999998}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"8154f71c-8dc8-4240-8978-c3064b78fd49"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.14,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.135,to:.14500000000000002}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"54f71c8d-c862-4049-b8c3-064b78fd49ac"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.59,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.565,to:3.6149999999999998},{signals:[{js:[],delta:1.55,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.5250000000000001,to:1.575}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"f71c8dc8-6240-4978-8306-4b78fd49ac97"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.16,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.1550000000000002,to:2.165},{signals:[],integration:3,from:7.01,to:7.08,multiplicity:"m"},{signals:[],integration:2,from:7.1,to:7.17,multiplicity:"m"}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"1c8dc862-4049-48c3-864b-78fd49ac9794"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.93,assignment:"CH\u2083"}],integration:6,from:.9075000000000001,to:.9525},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.39,assignment:"CH\u2082"}],integration:4,from:2.35875,to:2.42125}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"8dc86240-4978-4306-8b78-fd49ac979488"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:2.84,multiplicity:"s",assignment:"OH"}],integration:2,from:2.835,to:2.8449999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"c8624049-78c3-464b-b8fd-49ac9794886f"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:1.96,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.955,to:1.9649999999999999}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"62404978-c306-4b78-bd49-ac9794886f6a"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.09,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.085,to:2.0949999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"404978c3-064b-48fd-89ac-9794886f6a68"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:2.05,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.045,to:2.0549999999999997}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"4978c306-4b78-4d49-ac97-94886f6a6836"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.36,multiplicity:"s",assignment:"CH"}],integration:6,from:7.355,to:7.365}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"78c3064b-78fd-49ac-9794-886f6a6836b7"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.18,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.175,to:1.1849999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"c3064b78-fd49-4c97-9488-6f6a6836b70b"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:8.02,multiplicity:"s",assignment:"CH"}],integration:1,from:8.014999999999999,to:8.025}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"064b78fd-49ac-4794-886f-6a6836b70b2a"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.59,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.585,to:3.5949999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"4b78fd49-ac97-4488-af6a-6836b70b2a7a"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.43,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.425,to:1.4349999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"78fd49ac-9794-486f-aa68-36b70b2a7aa2"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.87,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.865,to:3.875}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"fd49ac97-9488-4f6a-a836-b70b2a7aa221"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:5.63,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:5.625,to:5.635}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"49ac9794-886f-4a68-b6b7-0b2a7aa2218d"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.11,assignment:"CH\u2083"}],integration:6,from:1.0875000000000001,to:1.1325},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.41,assignment:"CH\u2082"}],integration:4,from:3.37875,to:3.44125}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"ac979488-6f6a-4836-b70b-2a7aa2218dbe"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.56,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.535,to:3.585},{signals:[{js:[],delta:3.47,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.4450000000000003,to:3.495},{signals:[{js:[],delta:3.28,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.275,to:3.2849999999999997}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"9794886f-6a68-46b7-8b2a-7aa2218dbed6"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.96,multiplicity:"s",assignment:"CH"}],integration:1,from:7.955,to:7.965},{signals:[{js:[],delta:2.94,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.935,to:2.945},{signals:[{js:[],delta:2.78,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.775,to:2.7849999999999997}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"94886f6a-6836-470b-aa7a-a2218dbed615"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.59,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.585,to:3.5949999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"886f6a68-36b7-4b2a-baa2-218dbed615a1"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.28,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.275,to:3.2849999999999997},{signals:[{js:[],delta:3.46,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.455,to:3.465}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"6f6a6836-b70b-4a7a-a221-8dbed615a1e0"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.83,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.825,to:.835}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"6a6836b7-0b2a-4aa2-a18d-bed615a1e08e"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.12,assignment:"CH\u2083"}],integration:3,from:1.0975000000000001,to:1.1425},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.57,assignment:"CH\u2082"}],integration:2,from:3.53875,to:3.60125},{signals:[{js:[],delta:3.39,multiplicity:"s",assignment:"OH"}],integration:1,from:3.3850000000000002,to:3.395}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"6836b70b-2a7a-4221-8dbe-d615a1e08e7f"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:1.97,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:1.965,to:1.9749999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.05,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.01875,to:4.08125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.2,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.1775,to:1.2225}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"36b70b2a-7aa2-418d-bed6-15a1e08e7f29"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.38,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.375,to:5.385}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"b70b2a7a-a221-4dbe-9615-a1e08e7f294b"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.28,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.275,to:3.2849999999999997}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"0b2a7aa2-218d-4ed6-95a1-e08e7f294bb7"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[{js:[],delta:.9,assignment:"CH\u2083",multiplicity:"m"}],integration:6,from:.875,to:.925},{signals:[{js:[],delta:1.29,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.27625,to:1.30375}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"2a7aa221-8dbe-4615-a1e0-8e7f294bb7bc"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.17,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.165,to:2.175}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"7aa2218d-bed6-45a1-a08e-7f294bb7bc52"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.8575,to:.9025},{signals:[{js:[],delta:1.28,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.2550000000000001,to:1.305}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"a2218dbe-d615-41e0-8e7f-294bb7bc5242"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.07,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.065,to:.07500000000000001}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"218dbed6-15a1-408e-bf29-4bb7bc524263"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.59,assignment:"CH\u2083"}],integration:18,from:2.5731249999999997,to:2.606875}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"8dbed615-a1e0-4e7f-a94b-b7bc52426331"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.54,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.535,to:4.545}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"bed615a1-e08e-4f29-8bb7-bc5242633188"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.62,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.615,to:7.625},{signals:[{js:[],delta:7.04,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.035,to:7.045}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"d615a1e0-8e7f-494b-b7bc-524263318818"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.17,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.165,to:.17500000000000002}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"15a1e08e-7f29-4bb7-bc52-42633188185a"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.31,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.305,to:3.315},{signals:[{js:[],delta:3.12,multiplicity:"s",assignment:"OH"}],integration:1,from:3.115,to:3.125}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"a1e08e7f-294b-47bc-9242-633188185a18"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.43,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.425,to:4.435}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"e08e7f29-4bb7-4c52-8263-3188185a186d"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.8575,to:.9025},{signals:[{js:[],delta:1.27,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.245,to:1.295}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"8e7f294b-b7bc-4242-a331-88185a186dbf"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.85675,to:.90325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.31,assignment:"CH\u2082"}],integration:2,from:1.25025,to:1.36975}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"7f294bb7-bc52-4263-b188-185a186dbf3c"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.1,assignment:"CH\u2083"}],integration:6,from:1.0875000000000001,to:1.1125},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.9,assignment:"CH"}],integration:1,from:3.85,to:3.9499999999999997}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"294bb7bc-5242-4331-8818-5a186dbf3c22"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.68,assignment:"CH\u2083"}],integration:3,from:1.66325,to:1.69675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.9,assignment:"CH\u2082(1)"}],integration:1,from:4.8825,to:4.9175},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5,assignment:"CH\u2082(2)"}],integration:1,from:4.97375,to:5.02625},{signals:[{js:[],delta:5.81,assignment:"CH",multiplicity:"m"}],integration:1,from:5.784999999999999,to:5.835}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"4bb7bc52-4263-4188-985a-186dbf3c222a"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.58,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.555,to:8.605},{signals:[{js:[],delta:7.35,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.324999999999999,to:7.375},{signals:[{js:[],delta:7.76,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.734999999999999,to:7.785}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"b7bc5242-6331-4818-9a18-6dbf3c222ad8"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:10.02,assignment:"NH",multiplicity:"br t"}],integration:1,from:10.014999999999999,to:10.025},{signals:[{js:[],delta:6.77,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.744999999999999,to:6.795},{signals:[{js:[],delta:6.07,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.045,to:6.095000000000001}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"bc524263-3188-485a-986d-bf3c222ad8ae"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"52426331-8818-4a18-adbf-3c222ad8ae1e"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.13,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.125,to:.135}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"42633188-185a-486d-bf3c-222ad8ae1e2e"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.63,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.605,to:3.655},{signals:[{js:[],delta:1.79,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.7650000000000001,to:1.815}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"63318818-5a18-4dbf-bc22-2ad8ae1e2e4b"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.32,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.315,to:2.3249999999999997},{signals:[],integration:3,from:7.1,to:7.2,multiplicity:"m"},{signals:[],integration:2,from:7.1,to:7.2,multiplicity:"m"}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"3188185a-186d-4f3c-a22a-d8ae1e2e4b80"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.96,assignment:"CH\u2083"}],integration:6,from:.9375,to:.9824999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.45,assignment:"CH\u2082"}],integration:4,from:2.41875,to:2.48125}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"88185a18-6dbf-4c22-aad8-ae1e2e4b8044"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:3.33,multiplicity:"s",assignment:"OH"}],integration:2,from:3.325,to:3.335}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"185a186d-bf3c-422a-98ae-1e2e4b8044bc"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:1.91,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.905,to:1.9149999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"5a186dbf-3c22-4ad8-ae1e-2e4b8044bc39"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.09,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.085,to:2.0949999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"186dbf3c-222a-48ae-9e2e-4b8044bc39e3"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:2.07,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.065,to:2.0749999999999997}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"6dbf3c22-2ad8-4e1e-ae4b-8044bc39e374"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.37,multiplicity:"s",assignment:"CH"}],integration:6,from:7.365,to:7.375}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"bf3c222a-d8ae-4e2e-8b80-44bc39e37405"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.11,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.1050000000000002,to:1.115},{signals:[{js:[],delta:4.19,multiplicity:"s",assignment:"OH"}],integration:1,from:4.1850000000000005,to:4.195}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"3c222ad8-ae1e-4e4b-8044-bc39e3740566"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:8.32,multiplicity:"s",assignment:"CH"}],integration:1,from:8.315,to:8.325000000000001}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"222ad8ae-1e2e-4b80-84bc-39e37405660a"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.51,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.505,to:3.5149999999999997}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"2ad8ae1e-2e4b-4044-bc39-e37405660a11"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.4,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.395,to:1.4049999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"d8ae1e2e-4b80-44bc-b9e3-7405660a11e7"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.9,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.895,to:3.905}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"ae1e2e4b-8044-4c39-a374-05660a11e7e2"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:5.76,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:5.755,to:5.765}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"1e2e4b80-44bc-49e3-b405-660a11e7e2ed"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.09,assignment:"CH\u2083"}],integration:6,from:1.0675000000000001,to:1.1125},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.38,assignment:"CH\u2082"}],integration:4,from:3.34875,to:3.41125}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"2e4b8044-bc39-4374-8566-0a11e7e2ed6d"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.51,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.485,to:3.5349999999999997},{signals:[{js:[],delta:3.38,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.355,to:3.405},{signals:[{js:[],delta:3.24,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.2350000000000003,to:3.245}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"4b8044bc-39e3-4405-a60a-11e7e2ed6d5e"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.95,multiplicity:"s",assignment:"CH"}],integration:1,from:7.945,to:7.955},{signals:[{js:[],delta:2.89,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.8850000000000002,to:2.895},{signals:[{js:[],delta:2.73,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.725,to:2.735}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"8044bc39-e374-4566-8a11-e7e2ed6d5ef5"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.57,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.565,to:3.5749999999999997}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"44bc39e3-7405-460a-91e7-e2ed6d5ef5f2"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.24,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.2350000000000003,to:3.245},{signals:[{js:[],delta:3.43,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.4250000000000003,to:3.435}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"bc39e374-0566-4a11-a7e2-ed6d5ef5f25f"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.82,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.815,to:.825}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"39e37405-660a-41e7-a2ed-6d5ef5f25f47"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.06,assignment:"CH\u2083"}],integration:3,from:1.0375,to:1.0825},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.44,assignment:"CH\u2082"}],integration:2,from:3.40875,to:3.47125},{signals:[{js:[],delta:4.63,multiplicity:"s",assignment:"OH"}],integration:1,from:4.625,to:4.635}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"e3740566-0a11-47e2-ad6d-5ef5f25f4780"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:1.99,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:1.985,to:1.9949999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.03,assignment:"CH\u2082CH\u2083"}],integration:2,from:3.9987500000000002,to:4.06125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.17,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.1475,to:1.1925}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"7405660a-11e7-42ed-ad5e-f5f25f4780e8"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.41,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.405,to:5.415}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"05660a11-e7e2-4d6d-9ef5-f25f4780e862"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.34,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.335,to:3.3449999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"660a11e7-e2ed-4d5e-b5f2-5f4780e86228"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.82,to:.88,multiplicity:"m"},{signals:[{js:[],delta:1.24,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.22625,to:1.25375}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"0a11e7e2-ed6d-4ef5-b25f-4780e8622801"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.14,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.1350000000000002,to:2.145}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"11e7e2ed-6d5e-45f2-9f47-80e86228014e"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.86,assignment:"CH\u2083"}],integration:6,from:.8375,to:.8825},{signals:[{js:[],delta:1.25,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.225,to:1.275}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"e7e2ed6d-5ef5-425f-8780-e86228014ec5"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.06,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.055,to:.065}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"e2ed6d5e-f5f2-4f47-80e8-6228014ec5ac"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.53,assignment:"CH\u2083"}],integration:18,from:2.5131249999999996,to:2.546875}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"ed6d5ef5-f25f-4780-a862-28014ec5acfa"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.61,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.605,to:4.615}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"6d5ef5f2-5f47-40e8-a228-014ec5acfa40"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.63,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.625,to:7.635},{signals:[{js:[],delta:7.01,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.005,to:7.015}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"5ef5f25f-4780-4862-a801-4ec5acfa405d"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.2,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.195,to:.20500000000000002}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"f5f25f47-80e8-4228-814e-c5acfa405da5"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.16,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.1550000000000002,to:3.165},{signals:[{js:[],delta:4.01,multiplicity:"s",assignment:"OH"}],integration:1,from:4.005,to:4.015}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"f25f4780-e862-4801-8ec5-acfa405da567"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.42,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.415,to:4.425}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"5f4780e8-6228-414e-85ac-fa405da56735"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.86,assignment:"CH\u2083"}],integration:6,from:.8375,to:.8825},{signals:[{js:[],delta:1.27,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.245,to:1.295}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"4780e862-2801-4ec5-acfa-405da5673562"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.87,assignment:"CH\u2083"}],integration:6,from:.84675,to:.89325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.29,assignment:"CH\u2082"}],integration:2,from:1.23025,to:1.34975}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"80e86228-014e-45ac-ba40-5da567356209"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.04,assignment:"CH\u2083"}],integration:6,from:1.0275,to:1.0525},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.78,assignment:"CH"}],integration:1,from:3.73,to:3.8299999999999996}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"e8622801-4ec5-4cfa-805d-a5673562092f"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.68,assignment:"CH\u2083"}],integration:3,from:1.66325,to:1.69675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.94,assignment:"CH\u2082(1)"}],integration:1,from:4.9225,to:4.9575000000000005},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.03,assignment:"CH\u2082(2)"}],integration:1,from:5.00375,to:5.05625},{signals:[{js:[],delta:5.8,assignment:"CH",multiplicity:"m"}],integration:1,from:5.7749999999999995,to:5.825}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"6228014e-c5ac-4a40-9da5-673562092faa"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.58,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.555,to:8.605},{signals:[{js:[],delta:7.39,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.364999999999999,to:7.415},{signals:[{js:[],delta:7.79,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.765,to:7.815}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"28014ec5-acfa-405d-a567-3562092faa1f"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:10.75,assignment:"NH",multiplicity:"br t"}],integration:1,from:10.745,to:10.755},{signals:[{js:[],delta:6.73,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.705,to:6.755000000000001},{signals:[{js:[],delta:6.01,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:5.984999999999999,to:6.035}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"014ec5ac-fa40-4da5-a735-62092faa1f30"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.67,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.645,to:2.695},{signals:[{js:[],delta:1.55,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.5250000000000001,to:1.575}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"4ec5acfa-405d-4567-b562-092faa1f302e"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:-.06,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:-.065,to:-.055}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"c5acfa40-5da5-4735-a209-2faa1f302e9a"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.6,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.575,to:3.625},{signals:[{js:[],delta:1.76,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.735,to:1.785}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"acfa405d-a567-4562-892f-aa1f302e9ad4"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.3,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.295,to:2.3049999999999997},{signals:[{js:[],delta:7.18,assignment:"CH(2,4,6)",multiplicity:"m"}],integration:3,from:7.154999999999999,to:7.205},{signals:[{js:[],delta:7.25,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.225,to:7.275}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"fa405da5-6735-4209-afaa-1f302e9ad415"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.93,assignment:"CH\u2083"}],integration:6,from:.9075000000000001,to:.9525},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.43,assignment:"CH\u2082"}],integration:4,from:2.39875,to:2.46125}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"405da567-3562-492f-aa1f-302e9ad41578"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:2.13,multiplicity:"s",assignment:"OH"}],integration:2,from:2.125,to:2.135}],nucleus:"1H",solvent:"CD\u2083CN",id:"5da56735-6209-4faa-9f30-2e9ad4157846"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:1.96,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.955,to:1.9649999999999999}],nucleus:"1H",solvent:"CD\u2083CN",id:"a5673562-092f-4a1f-b02e-9ad4157846b1"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.08,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.075,to:2.085}],nucleus:"1H",solvent:"CD\u2083CN",id:"67356209-2faa-4f30-ae9a-d4157846b142"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:1.96,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.955,to:1.9649999999999999}],nucleus:"1H",solvent:"CD\u2083CN",id:"3562092f-aa1f-402e-9ad4-157846b1423b"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.37,multiplicity:"s",assignment:"CH"}],integration:6,from:7.365,to:7.375}],nucleus:"1H",solvent:"CD\u2083CN",id:"62092faa-1f30-4e9a-9415-7846b1423bfc"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.16,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.155,to:1.1649999999999998},{signals:[{js:[],delta:2.18,multiplicity:"s",assignment:"OH"}],integration:1,from:2.1750000000000003,to:2.185}],nucleus:"1H",solvent:"CD\u2083CN",id:"092faa1f-302e-4ad4-9578-46b1423bfc05"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:7.58,multiplicity:"s",assignment:"CH"}],integration:1,from:7.575,to:7.585}],nucleus:"1H",solvent:"CD\u2083CN",id:"2faa1f30-2e9a-4415-b846-b1423bfc05e7"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.51,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.505,to:3.5149999999999997}],nucleus:"1H",solvent:"CD\u2083CN",id:"aa1f302e-9ad4-4578-86b1-423bfc05e7a1"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.44,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.435,to:1.4449999999999998}],nucleus:"1H",solvent:"CD\u2083CN",id:"1f302e9a-d415-4846-b142-3bfc05e7a110"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.81,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.805,to:3.815}],nucleus:"1H",solvent:"CD\u2083CN",id:"302e9ad4-1578-46b1-823b-fc05e7a11081"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:5.44,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:5.4350000000000005,to:5.445}],nucleus:"1H",solvent:"CD\u2083CN",id:"2e9ad415-7846-4142-bbfc-05e7a11081c2"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.12,assignment:"CH\u2083"}],integration:6,from:1.0975000000000001,to:1.1425},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.42,assignment:"CH\u2082"}],integration:4,from:3.38875,to:3.45125}],nucleus:"1H",solvent:"CD\u2083CN",id:"9ad41578-46b1-423b-bc05-e7a11081c2a6"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.53,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.505,to:3.5549999999999997},{signals:[{js:[],delta:3.45,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.4250000000000003,to:3.475},{signals:[{js:[],delta:3.29,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.285,to:3.295}],nucleus:"1H",solvent:"CD\u2083CN",id:"d4157846-b142-4bfc-85e7-a11081c2a613"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.92,multiplicity:"s",assignment:"CH"}],integration:1,from:7.915,to:7.925},{signals:[{js:[],delta:2.89,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.8850000000000002,to:2.895},{signals:[{js:[],delta:2.77,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.765,to:2.775}],nucleus:"1H",solvent:"CD\u2083CN",id:"157846b1-423b-4c05-a7a1-1081c2a6133f"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.6,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.595,to:3.605}],nucleus:"1H",solvent:"CD\u2083CN",id:"7846b142-3bfc-45e7-a110-81c2a6133f09"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.28,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.275,to:3.2849999999999997},{signals:[{js:[],delta:3.45,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.4450000000000003,to:3.455}],nucleus:"1H",solvent:"CD\u2083CN",id:"46b1423b-fc05-47a1-9081-c2a6133f0922"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.85,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.845,to:.855}],nucleus:"1H",solvent:"CD\u2083CN",id:"b1423bfc-05e7-4110-81c2-a6133f092235"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.12,assignment:"CH\u2083"}],integration:3,from:1.0975000000000001,to:1.1425},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.54,assignment:"CH\u2082"}],integration:2,from:3.50875,to:3.57125},{signals:[{js:[],delta:2.47,multiplicity:"s",assignment:"OH"}],integration:1,from:2.4650000000000003,to:2.475}],nucleus:"1H",solvent:"CD\u2083CN",id:"423bfc05-e7a1-4081-82a6-133f0922358c"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:1.97,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:1.965,to:1.9749999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.06,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.02875,to:4.09125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.2,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.1775,to:1.2225}],nucleus:"1H",solvent:"CD\u2083CN",id:"3bfc05e7-a110-41c2-a613-3f0922358c57"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.41,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.405,to:5.415}],nucleus:"1H",solvent:"CD\u2083CN",id:"fc05e7a1-1081-42a6-933f-0922358c5796"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.51,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.505,to:3.5149999999999997}],nucleus:"1H",solvent:"CD\u2083CN",id:"05e7a110-81c2-4613-bf09-22358c579626"},{names:["H grease\u1DA0"],smiles:"",ranges:[],nucleus:"1H",solvent:"CD\u2083CN",id:"e7a11081-c2a6-433f-8922-358c579626e3"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.19,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.185,to:2.195}],nucleus:"1H",solvent:"CD\u2083CN",id:"a11081c2-a613-4f09-a235-8c579626e325"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.89,assignment:"CH\u2083"}],integration:6,from:.8675,to:.9125},{signals:[{js:[],delta:1.28,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.2550000000000001,to:1.305}],nucleus:"1H",solvent:"CD\u2083CN",id:"1081c2a6-133f-4922-b58c-579626e32561"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.07,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.065,to:.07500000000000001}],nucleus:"1H",solvent:"CD\u2083CN",id:"81c2a613-3f09-4235-8c57-9626e32561f1"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.57,assignment:"CH\u2083"}],integration:18,from:2.5531249999999996,to:2.586875}],nucleus:"1H",solvent:"CD\u2083CN",id:"c2a6133f-0922-458c-9796-26e32561f138"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.57,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.565,to:4.575}],nucleus:"1H",solvent:"CD\u2083CN",id:"a6133f09-2235-4c57-9626-e32561f138d9"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.57,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.565,to:7.575},{signals:[{js:[],delta:7.01,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.005,to:7.015}],nucleus:"1H",solvent:"CD\u2083CN",id:"133f0922-358c-4796-a6e3-2561f138d95e"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.2,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.195,to:.20500000000000002}],nucleus:"1H",solvent:"CD\u2083CN",id:"3f092235-8c57-4626-a325-61f138d95e95"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.28,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.275,to:3.2849999999999997},{signals:[{js:[],delta:2.16,multiplicity:"s",assignment:"OH"}],integration:1,from:2.1550000000000002,to:2.165}],nucleus:"1H",solvent:"CD\u2083CN",id:"0922358c-5796-46e3-a561-f138d95e95b7"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.31,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.305,to:4.3149999999999995}],nucleus:"1H",solvent:"CD\u2083CN",id:"22358c57-9626-4325-a1f1-38d95e95b791"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.89,assignment:"CH\u2083"}],integration:6,from:.8675,to:.9125},{signals:[{js:[],delta:1.29,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.2650000000000001,to:1.315}],nucleus:"1H",solvent:"CD\u2083CN",id:"358c5796-26e3-4561-b138-d95e95b791c9"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.9,assignment:"CH\u2083"}],integration:6,from:.87675,to:.92325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.33,assignment:"CH\u2082"}],integration:2,from:1.27025,to:1.38975}],nucleus:"1H",solvent:"CD\u2083CN",id:"8c579626-e325-41f1-b8d9-5e95b791c969"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.09,assignment:"CH\u2083"}],integration:6,from:1.0775000000000001,to:1.1025},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.87,assignment:"CH"}],integration:1,from:3.8200000000000003,to:3.92}],nucleus:"1H",solvent:"CD\u2083CN",id:"579626e3-2561-4138-995e-95b791c96985"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.7,assignment:"CH\u2083"}],integration:3,from:1.68325,to:1.71675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.93,assignment:"CH\u2082(1)"}],integration:1,from:4.9125,to:4.9475},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.04,assignment:"CH\u2082(2)"}],integration:1,from:5.01375,to:5.06625},{signals:[{js:[],delta:5.85,assignment:"CH",multiplicity:"m"}],integration:1,from:5.824999999999999,to:5.875}],nucleus:"1H",solvent:"CD\u2083CN",id:"9626e325-61f1-48d9-9e95-b791c969853f"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.57,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.545,to:8.595},{signals:[{js:[],delta:7.33,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.305,to:7.355},{signals:[{js:[],delta:7.73,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.705,to:7.755000000000001}],nucleus:"1H",solvent:"CD\u2083CN",id:"26e32561-f138-495e-95b7-91c969853f4f"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:9.27,assignment:"NH",multiplicity:"br t"}],integration:1,from:9.264999999999999,to:9.275},{signals:[{js:[],delta:6.75,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.725,to:6.775},{signals:[{js:[],delta:6.1,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.074999999999999,to:6.125}],nucleus:"1H",solvent:"CD\u2083CN",id:"e32561f1-38d9-4e95-b791-c969853f4fc0"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.75,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.725,to:2.775},{signals:[{js:[],delta:1.61,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.5850000000000002,to:1.635}],nucleus:"1H",solvent:"CD\u2083CN",id:"2561f138-d95e-45b7-91c9-69853f4fc0dd"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.08,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.075,to:.085}],nucleus:"1H",solvent:"CD\u2083CN",id:"61f138d9-5e95-4791-8969-853f4fc0dd95"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.64,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.615,to:3.665},{signals:[{js:[],delta:1.8,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.7750000000000001,to:1.825}],nucleus:"1H",solvent:"CD\u2083CN",id:"f138d95e-95b7-41c9-a985-3f4fc0dd958d"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.33,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.325,to:2.335},{signals:[],integration:3,from:7.1,to:7.3,multiplicity:"m"},{signals:[],integration:2,from:7.1,to:7.3,multiplicity:"m"}],nucleus:"1H",solvent:"CD\u2083CN",id:"38d95e95-b791-4969-853f-4fc0dd958dc2"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.96,assignment:"CH\u2083"}],integration:6,from:.9375,to:.9824999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.45,assignment:"CH\u2082"}],integration:4,from:2.41875,to:2.48125}],nucleus:"1H",solvent:"CD\u2083CN",id:"d95e95b7-91c9-4985-bf4f-c0dd958dc29b"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:3.66,multiplicity:"s",assignment:"OH"}],integration:2,from:3.6550000000000002,to:3.665}],nucleus:"1H",solvent:"TFE-d\u2083",id:"5e95b791-c969-453f-8fc0-dd958dc29b9a"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:2.06,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.055,to:2.065}],nucleus:"1H",solvent:"TFE-d\u2083",id:"95b791c9-6985-4f4f-80dd-958dc29b9ad3"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.19,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.185,to:2.195}],nucleus:"1H",solvent:"TFE-d\u2083",id:"b791c969-853f-4fc0-9d95-8dc29b9ad3d0"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:1.95,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.945,to:1.9549999999999998}],nucleus:"1H",solvent:"TFE-d\u2083",id:"91c96985-3f4f-40dd-958d-c29b9ad3d03c"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.36,multiplicity:"s",assignment:"CH"}],integration:6,from:7.355,to:7.365}],nucleus:"1H",solvent:"TFE-d\u2083",id:"c969853f-4fc0-4d95-8dc2-9b9ad3d03c6b"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.28,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.2750000000000001,to:1.285},{signals:[{js:[],delta:2.2,multiplicity:"s",assignment:"OH"}],integration:1,from:2.1950000000000003,to:2.205}],nucleus:"1H",solvent:"TFE-d\u2083",id:"69853f4f-c0dd-458d-829b-9ad3d03c6bf5"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:7.33,multiplicity:"s",assignment:"CH"}],integration:1,from:7.325,to:7.335}],nucleus:"1H",solvent:"TFE-d\u2083",id:"853f4fc0-dd95-4dc2-9b9a-d3d03c6bf515"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.64,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.6350000000000002,to:3.645}],nucleus:"1H",solvent:"TFE-d\u2083",id:"3f4fc0dd-958d-429b-9ad3-d03c6bf5153f"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.47,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.465,to:1.4749999999999999}],nucleus:"1H",solvent:"TFE-d\u2083",id:"4fc0dd95-8dc2-4b9a-93d0-3c6bf5153fde"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.71,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.705,to:3.715}],nucleus:"1H",solvent:"TFE-d\u2083",id:"c0dd958d-c29b-4ad3-903c-6bf5153fde17"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:5.24,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:5.235,to:5.245}],nucleus:"1H",solvent:"TFE-d\u2083",id:"dd958dc2-9b9a-43d0-bc6b-f5153fde17fc"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.2,assignment:"CH\u2083"}],integration:6,from:1.1775,to:1.2225},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.58,assignment:"CH\u2082"}],integration:4,from:3.54875,to:3.61125}],nucleus:"1H",solvent:"TFE-d\u2083",id:"958dc29b-9ad3-403c-abf5-153fde17fcad"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.67,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.645,to:3.695},{signals:[{js:[],delta:3.62,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.595,to:3.645},{signals:[{js:[],delta:3.41,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.4050000000000002,to:3.415}],nucleus:"1H",solvent:"TFE-d\u2083",id:"8dc29b9a-d3d0-4c6b-b515-3fde17fcadb3"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.86,multiplicity:"s",assignment:"CH"}],integration:1,from:7.855,to:7.865},{signals:[{js:[],delta:2.98,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.975,to:2.985},{signals:[{js:[],delta:2.88,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.875,to:2.885}],nucleus:"1H",solvent:"TFE-d\u2083",id:"c29b9ad3-d03c-4bf5-953f-de17fcadb32d"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.76,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.755,to:3.7649999999999997}],nucleus:"1H",solvent:"TFE-d\u2083",id:"9b9ad3d0-3c6b-4515-bfde-17fcadb32da2"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.4,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.395,to:3.405},{signals:[{js:[],delta:3.61,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.605,to:3.6149999999999998}],nucleus:"1H",solvent:"TFE-d\u2083",id:"9ad3d03c-6bf5-453f-9e17-fcadb32da20d"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.85,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.845,to:.855}],nucleus:"1H",solvent:"TFE-d\u2083",id:"d3d03c6b-f515-4fde-97fc-adb32da20d8c"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.22,assignment:"CH\u2083"}],integration:3,from:1.1975,to:1.2425},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.71,assignment:"CH\u2082"}],integration:2,from:3.67875,to:3.74125}],nucleus:"1H",solvent:"TFE-d\u2083",id:"d03c6bf5-153f-4e17-bcad-b32da20d8ce3"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:2.03,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:2.025,to:2.0349999999999997},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.14,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.10875,to:4.17125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.26,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.2375,to:1.2825}],nucleus:"1H",solvent:"TFE-d\u2083",id:"3c6bf515-3fde-47fc-adb3-2da20d8ce3f6"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.4,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.3950000000000005,to:5.405}],nucleus:"1H",solvent:"TFE-d\u2083",id:"6bf5153f-de17-4cad-b32d-a20d8ce3f6ef"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.72,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.7150000000000003,to:3.725}],nucleus:"1H",solvent:"TFE-d\u2083",id:"f5153fde-17fc-4db3-ada2-0d8ce3f6efac"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.88,to:.94,multiplicity:"m"},{signals:[{js:[],delta:1.33,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.3162500000000001,to:1.34375}],nucleus:"1H",solvent:"TFE-d\u2083",id:"153fde17-fcad-432d-a20d-8ce3f6efac86"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.24,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.2350000000000003,to:2.245}],nucleus:"1H",solvent:"TFE-d\u2083",id:"3fde17fc-adb3-4da2-8d8c-e3f6efac8654"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.91,assignment:"CH\u2083"}],integration:6,from:.8875000000000001,to:.9325},{signals:[{js:[],delta:1.31,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.2850000000000001,to:1.335}],nucleus:"1H",solvent:"TFE-d\u2083",id:"de17fcad-b32d-420d-8ce3-f6efac8654fd"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.08,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.075,to:.085}],nucleus:"1H",solvent:"TFE-d\u2083",id:"17fcadb3-2da2-4d8c-a3f6-efac8654fd7c"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.63,assignment:"CH\u2083"}],integration:18,from:2.6131249999999997,to:2.646875}],nucleus:"1H",solvent:"TFE-d\u2083",id:"fcadb32d-a20d-4ce3-b6ef-ac8654fd7c36"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.53,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.525,to:4.535}],nucleus:"1H",solvent:"TFE-d\u2083",id:"adb32da2-0d8c-43f6-afac-8654fd7c36b9"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.61,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.605,to:7.615},{signals:[{js:[],delta:7.03,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.025,to:7.035}],nucleus:"1H",solvent:"TFE-d\u2083",id:"b32da20d-8ce3-46ef-ac86-54fd7c36b99f"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.18,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.175,to:.185}],nucleus:"1H",solvent:"TFE-d\u2083",id:"2da20d8c-e3f6-4fac-8654-fd7c36b99ff8"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.44,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.435,to:3.445}],nucleus:"1H",solvent:"TFE-d\u2083",id:"a20d8ce3-f6ef-4c86-94fd-7c36b99ff8c0"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.28,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.275,to:4.285}],nucleus:"1H",solvent:"TFE-d\u2083",id:"0d8ce3f6-efac-4654-bd7c-36b99ff8c0f9"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.9,assignment:"CH\u2083"}],integration:6,from:.8775000000000001,to:.9225},{signals:[{js:[],delta:1.33,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.3050000000000002,to:1.355}],nucleus:"1H",solvent:"TFE-d\u2083",id:"8ce3f6ef-ac86-44fd-bc36-b99ff8c0f948"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.9,assignment:"CH\u2083"}],integration:6,from:.87675,to:.92325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.33,assignment:"CH\u2082"}],integration:2,from:1.27025,to:1.38975}],nucleus:"1H",solvent:"TFE-d\u2083",id:"e3f6efac-8654-4d7c-b6b9-9ff8c0f948d2"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.2,assignment:"CH\u2083"}],integration:6,from:1.1875,to:1.2125},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:4.05,assignment:"CH"}],integration:1,from:4,to:4.1}],nucleus:"1H",solvent:"TFE-d\u2083",id:"f6efac86-54fd-4c36-b99f-f8c0f948d208"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.7,assignment:"CH\u2083"}],integration:3,from:1.68325,to:1.71675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.93,assignment:"CH\u2082(1)"}],integration:1,from:4.9125,to:4.9475},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.03,assignment:"CH\u2082(2)"}],integration:1,from:5.00375,to:5.05625},{signals:[{js:[],delta:5.87,assignment:"CH",multiplicity:"m"}],integration:1,from:5.845,to:5.8950000000000005}],nucleus:"1H",solvent:"TFE-d\u2083",id:"efac8654-fd7c-46b9-9ff8-c0f948d20801"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.45,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.424999999999999,to:8.475},{signals:[{js:[],delta:7.4,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.375,to:7.425000000000001},{signals:[{js:[],delta:7.82,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.795,to:7.845000000000001}],nucleus:"1H",solvent:"TFE-d\u2083",id:"ac8654fd-7c36-499f-b8c0-f948d208016c"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:6.84,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.8149999999999995,to:6.865},{signals:[{js:[],delta:6.24,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.215,to:6.265000000000001}],nucleus:"1H",solvent:"TFE-d\u2083",id:"8654fd7c-36b9-4ff8-80f9-48d208016c07"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:3.11,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.085,to:3.135},{signals:[{js:[],delta:1.93,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.905,to:1.9549999999999998}],nucleus:"1H",solvent:"TFE-d\u2083",id:"54fd7c36-b99f-48c0-b948-d208016c0788"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.16,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.155,to:.165}],nucleus:"1H",solvent:"TFE-d\u2083",id:"fd7c36b9-9ff8-40f9-88d2-08016c07882c"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.78,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.755,to:3.8049999999999997},{signals:[{js:[],delta:1.91,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.885,to:1.9349999999999998}],nucleus:"1H",solvent:"TFE-d\u2083",id:"7c36b99f-f8c0-4948-9208-016c07882cca"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.33,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.325,to:2.335},{signals:[],integration:3,from:7.1,to:7.3,multiplicity:"m"},{signals:[],integration:2,from:7.1,to:7.3,multiplicity:"m"}],nucleus:"1H",solvent:"TFE-d\u2083",id:"36b99ff8-c0f9-48d2-8801-6c07882cca88"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.31,assignment:"CH\u2083"}],integration:6,from:1.2875,to:1.3325},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.12,assignment:"CH\u2082"}],integration:4,from:3.08875,to:3.15125}],nucleus:"1H",solvent:"TFE-d\u2083",id:"b99ff8c0-f948-4208-816c-07882cca8889"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:4.87,multiplicity:"s",assignment:"OH"}],integration:2,from:4.865,to:4.875}],nucleus:"1H",solvent:"CD\u2083OD",id:"9ff8c0f9-48d2-4801-ac07-882cca888979"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:1.99,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.985,to:1.9949999999999999}],nucleus:"1H",solvent:"CD\u2083OD",id:"f8c0f948-d208-416c-8788-2cca88897927"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.15,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.145,to:2.155}],nucleus:"1H",solvent:"CD\u2083OD",id:"c0f948d2-0801-4c07-882c-ca888979274e"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:2.03,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.025,to:2.0349999999999997}],nucleus:"1H",solvent:"CD\u2083OD",id:"f948d208-016c-4788-acca-888979274e0f"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.33,multiplicity:"s",assignment:"CH"}],integration:6,from:7.325,to:7.335}],nucleus:"1H",solvent:"CD\u2083OD",id:"48d20801-6c07-482c-8a88-8979274e0f66"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.4,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.395,to:1.4049999999999998}],nucleus:"1H",solvent:"CD\u2083OD",id:"d208016c-0788-4cca-8889-79274e0f6691"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:7.9,multiplicity:"s",assignment:"CH"}],integration:1,from:7.8950000000000005,to:7.905}],nucleus:"1H",solvent:"CD\u2083OD",id:"08016c07-882c-4a88-8979-274e0f66916b"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.64,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.6350000000000002,to:3.645}],nucleus:"1H",solvent:"CD\u2083OD",id:"016c0788-2cca-4889-b927-4e0f66916b30"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.45,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.445,to:1.4549999999999998}],nucleus:"1H",solvent:"CD\u2083OD",id:"6c07882c-ca88-4979-a74e-0f66916b30e0"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.78,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.775,to:3.7849999999999997}],nucleus:"1H",solvent:"CD\u2083OD",id:"07882cca-8889-4927-8e0f-66916b30e07a"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:5.49,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:5.485,to:5.495}],nucleus:"1H",solvent:"CD\u2083OD",id:"882cca88-8979-474e-8f66-916b30e07a09"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.18,assignment:"CH\u2083"}],integration:6,from:1.1575,to:1.2025},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.49,assignment:"CH\u2082"}],integration:4,from:3.45875,to:3.52125}],nucleus:"1H",solvent:"CD\u2083OD",id:"2cca8889-7927-4e0f-a691-6b30e07a09f5"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.61,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.585,to:3.635},{signals:[{js:[],delta:3.58,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.555,to:3.605},{signals:[{js:[],delta:3.35,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.345,to:3.355}],nucleus:"1H",solvent:"CD\u2083OD",id:"ca888979-274e-4f66-916b-30e07a09f57b"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.97,multiplicity:"s",assignment:"CH"}],integration:1,from:7.965,to:7.975},{signals:[{js:[],delta:2.99,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.9850000000000003,to:2.995},{signals:[{js:[],delta:2.86,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.855,to:2.8649999999999998}],nucleus:"1H",solvent:"CD\u2083OD",id:"88897927-4e0f-4691-ab30-e07a09f57b88"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.66,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.6550000000000002,to:3.665}],nucleus:"1H",solvent:"CD\u2083OD",id:"8979274e-0f66-416b-b0e0-7a09f57b88fc"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.35,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.345,to:3.355},{signals:[{js:[],delta:3.52,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.515,to:3.525}],nucleus:"1H",solvent:"CD\u2083OD",id:"79274e0f-6691-4b30-a07a-09f57b88fcde"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.85,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.845,to:.855}],nucleus:"1H",solvent:"CD\u2083OD",id:"274e0f66-916b-40e0-ba09-f57b88fcde48"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.19,assignment:"CH\u2083"}],integration:3,from:1.1675,to:1.2125},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.6,assignment:"CH\u2082"}],integration:2,from:3.56875,to:3.63125}],nucleus:"1H",solvent:"CD\u2083OD",id:"4e0f6691-6b30-407a-89f5-7b88fcde4838"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:2.01,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:2.005,to:2.0149999999999997},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.09,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.05875,to:4.12125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.24,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.2175,to:1.2625}],nucleus:"1H",solvent:"CD\u2083OD",id:"0f66916b-30e0-4a09-b57b-88fcde483897"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.39,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.385,to:5.395}],nucleus:"1H",solvent:"CD\u2083OD",id:"66916b30-e07a-49f5-bb88-fcde48389771"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.59,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.585,to:3.5949999999999998}],nucleus:"1H",solvent:"CD\u2083OD",id:"916b30e0-7a09-457b-88fc-de48389771e9"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.86,to:.93,multiplicity:"m"},{signals:[{js:[],delta:1.29,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.27625,to:1.30375}],nucleus:"1H",solvent:"CD\u2083OD",id:"6b30e07a-09f5-4b88-bcde-48389771e9c5"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.19,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.185,to:2.195}],nucleus:"1H",solvent:"CD\u2083OD",id:"30e07a09-f57b-48fc-9e48-389771e9c5b2"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.9,assignment:"CH\u2083"}],integration:6,from:.8775000000000001,to:.9225},{signals:[{js:[],delta:1.29,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.2650000000000001,to:1.315}],nucleus:"1H",solvent:"CD\u2083OD",id:"e07a09f5-7b88-4cde-8838-9771e9c5b2f3"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.07,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.065,to:.07500000000000001}],nucleus:"1H",solvent:"CD\u2083OD",id:"7a09f57b-88fc-4e48-b897-71e9c5b2f3bc"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.64,assignment:"CH\u2083"}],integration:18,from:2.623125,to:2.6568750000000003}],nucleus:"1H",solvent:"CD\u2083OD",id:"09f57b88-fcde-4838-9771-e9c5b2f3bcf5"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.56,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.555,to:4.5649999999999995}],nucleus:"1H",solvent:"CD\u2083OD",id:"f57b88fc-de48-4897-b1e9-c5b2f3bcf52c"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.67,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.665,to:7.675},{signals:[{js:[],delta:7.05,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.045,to:7.055}],nucleus:"1H",solvent:"CD\u2083OD",id:"7b88fcde-4838-4771-a9c5-b2f3bcf52c7c"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.2,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.195,to:.20500000000000002}],nucleus:"1H",solvent:"CD\u2083OD",id:"88fcde48-3897-41e9-85b2-f3bcf52c7c8b"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.34,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.335,to:3.3449999999999998}],nucleus:"1H",solvent:"CD\u2083OD",id:"fcde4838-9771-49c5-b2f3-bcf52c7c8ba3"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.34,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.335,to:4.345}],nucleus:"1H",solvent:"CD\u2083OD",id:"de483897-71e9-45b2-b3bc-f52c7c8ba35d"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.9,assignment:"CH\u2083"}],integration:6,from:.8775000000000001,to:.9225},{signals:[{js:[],delta:1.29,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.2650000000000001,to:1.315}],nucleus:"1H",solvent:"CD\u2083OD",id:"48389771-e9c5-42f3-bcf5-2c7c8ba35df8"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.91,assignment:"CH\u2083"}],integration:6,from:.88675,to:.93325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.34,assignment:"CH\u2082"}],integration:2,from:1.28025,to:1.39975}],nucleus:"1H",solvent:"CD\u2083OD",id:"389771e9-c5b2-43bc-b52c-7c8ba35df85d"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.5,assignment:"CH\u2083"}],integration:6,from:1.4875,to:1.5125},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.92,assignment:"CH"}],integration:1,from:3.87,to:3.9699999999999998}],nucleus:"1H",solvent:"CD\u2083OD",id:"9771e9c5-b2f3-4cf5-ac7c-8ba35df85d60"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.7,assignment:"CH\u2083"}],integration:3,from:1.68325,to:1.71675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.91,assignment:"CH\u2082(1)"}],integration:1,from:4.8925,to:4.9275},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.01,assignment:"CH\u2082(2)"}],integration:1,from:4.98375,to:5.03625},{signals:[{js:[],delta:5.82,assignment:"CH",multiplicity:"m"}],integration:1,from:5.795,to:5.845000000000001}],nucleus:"1H",solvent:"CD\u2083OD",id:"71e9c5b2-f3bc-452c-bc8b-a35df85d6026"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.53,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.504999999999999,to:8.555},{signals:[{js:[],delta:7.44,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.415,to:7.465000000000001},{signals:[{js:[],delta:7.85,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.824999999999999,to:7.875}],nucleus:"1H",solvent:"CD\u2083OD",id:"e9c5b2f3-bcf5-4c7c-8ba3-5df85d60266c"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:6.72,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.694999999999999,to:6.745},{signals:[{js:[],delta:6.08,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.055,to:6.105}],nucleus:"1H",solvent:"CD\u2083OD",id:"c5b2f3bc-f52c-4c8b-a35d-f85d60266cc8"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.8,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.775,to:2.8249999999999997},{signals:[{js:[],delta:1.72,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.695,to:1.7449999999999999}],nucleus:"1H",solvent:"CD\u2083OD",id:"b2f3bcf5-2c7c-4ba3-9df8-5d60266cc8db"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.1,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.095,to:.10500000000000001}],nucleus:"1H",solvent:"CD\u2083OD",id:"f3bcf52c-7c8b-435d-b85d-60266cc8db1b"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.71,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.685,to:3.735},{signals:[{js:[],delta:1.87,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.8450000000000002,to:1.895}],nucleus:"1H",solvent:"CD\u2083OD",id:"bcf52c7c-8ba3-4df8-9d60-266cc8db1beb"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.32,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.315,to:2.3249999999999997},{signals:[{js:[],delta:7.16,assignment:"CH(2,4,6)",multiplicity:"m"}],integration:3,from:7.135,to:7.1850000000000005},{signals:[{js:[],delta:7.16,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.135,to:7.1850000000000005}],nucleus:"1H",solvent:"CD\u2083OD",id:"f52c7c8b-a35d-485d-a026-6cc8db1bebc1"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.05,assignment:"CH\u2083"}],integration:6,from:1.0275,to:1.0725},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.58,assignment:"CH\u2082"}],integration:4,from:2.54875,to:2.61125}],nucleus:"1H",solvent:"CD\u2083OD",id:"2c7c8ba3-5df8-4d60-a66c-c8db1bebc1e6"},{names:["water"],smiles:"O",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"7c8ba35d-f85d-4026-acc8-db1bebc1e6c8"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:2.08,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.075,to:2.085}],nucleus:"1H",solvent:"D\u2082O",id:"8ba35df8-5d60-466c-88db-1bebc1e6c8eb"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.22,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.2150000000000003,to:2.225}],nucleus:"1H",solvent:"D\u2082O",id:"a35df85d-6026-4cc8-9b1b-ebc1e6c8eb62"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:2.06,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.055,to:2.065}],nucleus:"1H",solvent:"D\u2082O",id:"5df85d60-266c-48db-9beb-c1e6c8eb6254"},{names:["benzene"],smiles:"c1ccccc1",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"f85d6026-6cc8-4b1b-abc1-e6c8eb62545e"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.24,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.235,to:1.2449999999999999}],nucleus:"1H",solvent:"D\u2082O",id:"5d60266c-c8db-4beb-81e6-c8eb62545efb"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"60266cc8-db1b-4bc1-a6c8-eb62545efb53"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.8,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.795,to:3.8049999999999997}],nucleus:"1H",solvent:"D\u2082O",id:"266cc8db-1beb-41e6-88eb-62545efb53ec"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"6cc8db1b-ebc1-46c8-ab62-545efb53ec08"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"c8db1beb-c1e6-48eb-a254-5efb53ec08de"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"db1bebc1-e6c8-4b62-945e-fb53ec08ded4"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.17,assignment:"CH\u2083"}],integration:6,from:1.1475,to:1.1925},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.56,assignment:"CH\u2082"}],integration:4,from:3.52875,to:3.59125}],nucleus:"1H",solvent:"D\u2082O",id:"1bebc1e6-c8eb-4254-9efb-53ec08ded429"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.67,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.645,to:3.695},{signals:[{js:[],delta:3.61,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.585,to:3.635},{signals:[{js:[],delta:3.37,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.365,to:3.375}],nucleus:"1H",solvent:"D\u2082O",id:"ebc1e6c8-eb62-445e-bb53-ec08ded429af"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.92,multiplicity:"s",assignment:"CH"}],integration:1,from:7.915,to:7.925},{signals:[{js:[],delta:3.01,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.005,to:3.0149999999999997},{signals:[{js:[],delta:2.85,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.845,to:2.855}],nucleus:"1H",solvent:"D\u2082O",id:"c1e6c8eb-6254-4efb-93ec-08ded429aff3"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.75,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.745,to:3.755}],nucleus:"1H",solvent:"D\u2082O",id:"e6c8eb62-545e-4b53-ac08-ded429aff37b"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.37,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.365,to:3.375},{signals:[{js:[],delta:3.6,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.595,to:3.605}],nucleus:"1H",solvent:"D\u2082O",id:"c8eb6254-5efb-43ec-88de-d429aff37b75"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.82,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.815,to:.825}],nucleus:"1H",solvent:"D\u2082O",id:"eb62545e-fb53-4c08-9ed4-29aff37b75de"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.17,assignment:"CH\u2083"}],integration:3,from:1.1475,to:1.1925},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.65,assignment:"CH\u2082"}],integration:2,from:3.61875,to:3.68125}],nucleus:"1H",solvent:"D\u2082O",id:"62545efb-53ec-48de-9429-aff37b75de30"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:2.07,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:2.065,to:2.0749999999999997},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.14,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.10875,to:4.17125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.24,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.2175,to:1.2625}],nucleus:"1H",solvent:"D\u2082O",id:"545efb53-ec08-4ed4-a9af-f37b75de30d1"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.44,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.4350000000000005,to:5.445}],nucleus:"1H",solvent:"D\u2082O",id:"5efb53ec-08de-4429-aff3-7b75de30d13e"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.65,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.645,to:3.655}],nucleus:"1H",solvent:"D\u2082O",id:"9ee29fb1-91db-4ba5-b28c-2f85d7229fb1"},{names:["H grease\u1DA0"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"e29fb191-db1b-45f2-8c2f-85d7229fb1ae"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"9fb191db-1ba5-428c-af85-d7229fb1aed3"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"b191db1b-a5f2-4c2f-85d7-229fb1aed368"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.28,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.275,to:.28500000000000003}],nucleus:"1H",solvent:"D\u2082O",id:"91db1ba5-f28c-4f85-9722-9fb1aed36811"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.61,assignment:"CH\u2083"}],integration:18,from:2.5931249999999997,to:2.626875}],nucleus:"1H",solvent:"D\u2082O",id:"db1ba5f2-8c2f-45d7-a29f-b1aed3681147"},{names:["hydrogen"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"1ba5f28c-2f85-4722-9fb1-aed368114712"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.78,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.775,to:7.785},{signals:[{js:[],delta:7.14,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.135,to:7.145}],nucleus:"1H",solvent:"D\u2082O",id:"a5f28c2f-85d7-429f-b1ae-d36811471295"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.18,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.175,to:.185}],nucleus:"1H",solvent:"D\u2082O",id:"f28c2f85-d722-4fb1-aed3-6811471295bc"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.34,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.335,to:3.3449999999999998}],nucleus:"1H",solvent:"D\u2082O",id:"8c2f85d7-229f-41ae-9368-11471295bc05"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.4,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.3950000000000005,to:4.405}],nucleus:"1H",solvent:"D\u2082O",id:"2f85d722-9fb1-4ed3-a811-471295bc05d0"},{names:["n-pentane"],smiles:"CCCCC",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"85d7229f-b1ae-4368-9147-1295bc05d0d6"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.85675,to:.90325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.3,assignment:"CH\u2082"}],integration:2,from:1.24025,to:1.35975}],nucleus:"1H",solvent:"D\u2082O",id:"d7229fb1-aed3-4811-8712-95bc05d0d6a8"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.17,assignment:"CH\u2083"}],integration:6,from:1.1575,to:1.1824999999999999},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:4.02,assignment:"CH"}],integration:1,from:3.9699999999999998,to:4.069999999999999}],nucleus:"1H",solvent:"D\u2082O",id:"229fb1ae-d368-4147-9295-bc05d0d6a885"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.7,assignment:"CH\u2083"}],integration:3,from:1.68325,to:1.71675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.95,assignment:"CH\u2082(1)"}],integration:1,from:4.9325,to:4.9675},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.06,assignment:"CH\u2082(2)"}],integration:1,from:5.0337499999999995,to:5.08625},{signals:[{js:[],delta:5.9,assignment:"CH",multiplicity:"m"}],integration:1,from:5.875,to:5.925000000000001}],nucleus:"1H",solvent:"D\u2082O",id:"9fb1aed3-6811-4712-95bc-05d0d6a88510"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.52,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.495,to:8.545},{signals:[{js:[],delta:7.45,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.425,to:7.4750000000000005},{signals:[{js:[],delta:7.87,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.845,to:7.8950000000000005}],nucleus:"1H",solvent:"D\u2082O",id:"b1aed368-1147-4295-bc05-d0d6a88510f8"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:6.93,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.904999999999999,to:6.955},{signals:[{js:[],delta:6.26,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.234999999999999,to:6.285}],nucleus:"1H",solvent:"D\u2082O",id:"aed36811-4712-45bc-85d0-d6a88510f8b5"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:3.07,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.045,to:3.0949999999999998},{signals:[{js:[],delta:1.87,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.8450000000000002,to:1.895}],nucleus:"1H",solvent:"D\u2082O",id:"d3681147-1295-4c05-90d6-a88510f8b557"},{names:["silicone grease"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"68114712-95bc-45d0-96a8-8510f8b55765"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.74,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.7150000000000003,to:3.765},{signals:[{js:[],delta:1.88,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.855,to:1.9049999999999998}],nucleus:"1H",solvent:"D\u2082O",id:"11471295-bc05-40d6-a885-10f8b5576534"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"471295bc-05d0-46a8-8510-f8b55765349a"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.99,assignment:"CH\u2083"}],integration:6,from:.9675,to:1.0125},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.57,assignment:"CH\u2082"}],integration:4,from:2.53875,to:2.60125}],nucleus:"1H",solvent:"D\u2082O",id:"1295bc05-d0d6-4885-90f8-b55765349ad7"}];import{linearSumAssignment as pa}from"linear-sum-assignment";import{Matrix as od}from"ml-matrix";import{gaussianFct as ad}from"ml-peak-shape-generator";import{xFindClosestIndex as ua,xMaxValue as rd}from"ml-spectra-processing";var{stringify:id,parse:sd}=JSON;function rt(e){return sd(id(e))}function ba(e,n,t={}){let i=rt(e).sort((r,l)=>r.x-l.x),s=i.map(r=>r.x),{markSolventPeaks:o=!1,solventZoneExtension:a=1.2}=t;for(let r of n){let l=r.peaks?r.peaks:ld(r);l.sort((S,P)=>S.x-P.x);let m=ua(s,l[l.length-1].x+a),c=ua(s,l[0].x-a),g=i.filter((S,P)=>P>=c&&P<=m),d=[],f=[],u=[];for(let S of g){let{peaks:P,delta:M}=Ca(S,r,l),N=md(P,g),R=0,F=0,j=0;for(let w=0;w<N.length;w++)F+=Math.abs(P[w].y-N[w].y),R+=Math.abs(P[w].x-N[w].x);N.length===0?(R=Number.MAX_SAFE_INTEGER,F=Number.MAX_SAFE_INTEGER,j=Number.MAX_SAFE_INTEGER):j=ad(Math.abs(r.delta-M),.5),d.push(F),f.push(R),u.push(j)}let[p,C,b]=[d,f,u].map(S=>{let P=rd(S);return P===0?1:P}),y=-1,H=Number.MAX_SAFE_INTEGER,h=[];for(let S=0;S<f.length;S++){let P=(d[S]/p+f[S]/C+1-u[S]/b)/3;h.push(P),H>P&&(y=S,H=P)}if(H<0||y<0)return i;let{peaks:O}=Ca(g[y],r,l),v=ya(O,g),{rowAssignments:x,gain:D}=pa(v,{maximaze:!1});if(D<0)return i;if(o)for(let S of x)i[S+c].kind="solvent";else{x.sort((S,P)=>P-S);for(let S of x)i.splice(S+c,1)}}return i}function ld(e,n={}){let t=ge([e]),i=J(t),{frequency:s=400,maxClusterSize:o=8}=n;return i.clusters=$(i,{frequency:s,maxClusterSize:o}),V(i).filter(r=>r.x<1e3)}function Ca(e,n,t){let i=JSON.parse(JSON.stringify(t)),s=e.x-n.delta;t.length>1&&t.length%2===0&&(s+=t[0].x);let o=i.reduce((r,l)=>l.y>r?l.y:r,i[0].y),a=0;for(let r of i)r.x+=s,r.y/=o,a+=r.x;return{peaks:i,delta:a/i.length}}function md(e,n){let t=ya(e,n),{rowAssignments:i,gain:s}=pa(t,{maximaze:!1});if(s===-1)return[];let o=[],a=Number.MIN_SAFE_INTEGER;for(let r of i)a<n[r].y&&(a=n[r].y),o.push({...n[r]});return o.forEach((r,l,m)=>m[l].y/=a),o}function ya(e,n){let t=n.length,i=e.length,s=new od(i,t);for(let o=0;o<i;o++)for(let a=0;a<t;a++)s.set(o,a,Math.abs(e[o].x-n[a].x));return s}import{v4 as cd}from"@lukeed/uuid";function D8(e,n,t={}){let{frequency:i=400}=t,s=_e(rt(e)),o=[];for(let l of s){let m=l.id;for(let c of l.signals||[]){let g=c.id;for(let d of c.peaks||[])o.push({...d,rangeID:m,signalID:g})}}let a=ba(o,n,{markSolventPeaks:!0}),r=gd(a);for(let l of s)if(l.signals)for(let m of l.signals){if(!r.includes(m.id))continue;let c=[],g=[];for(let C of a)if(C.signalID===m.id){let{signalID:b,rangeID:y,...H}=C;C.kind==="solvent"?g.push(H):c.push(H)}let d=c.length>0?He({x:[],y:[]},c,{integralType:"peak",frequency:i}):[];g.sort((C,b)=>C.x-b.x);let f=g[0].x,u=g[g.length-1].x,p=He({x:[],y:[]},g,{integralType:"peak",frequencyCluster:(u-f)*i,frequency:i});l.signals=[...ha(d),...ha(p),...l.signals.filter(C=>C.id!==m.id)]}return s}function gd(e){let n=new Set;for(let t of e)t.kind==="solvent"&&n.add(t.signalID);return Array.from(n)}function ha(e){let n=[];for(let t of e){let i={id:cd(),delta:t.delta,kind:t.kind||"signal",multiplicity:t.multiplicity,integration:t.integralData.value};i.peaks=t.peaks.map(s=>{let o={y:s.intensity,...s};return delete o.intensity,o}),i.js=t.nmrJs||[],n.push(i)}return n}import{WrapperMatrix2D as Cd}from"ml-matrix";import{xBoxPlot as Ha}from"ml-spectra-processing";import{color as dd}from"d3-color";import{interpolateRgbBasis as fd}from"d3-interpolate";import{xMinMaxValues as ud}from"ml-spectra-processing";function lt(e,n){let{minMax:t=ud(e),colors:i=["blue","cyan","yellow","red"]}=n,{min:s,max:o}=t,a=1/(o-s),r=new Array(e.length),l=fd(i);for(let m=0;m<e.length;m++)r[m]=dd(l((e[m]-s)*a))?.formatHex();return r}function F8(e,n={}){let t=new Cd(e),i=pd(t),s=Object.keys(i);for(let o=1;o<t.columns;o++){let a=Ha(t.getColumn(o));for(let r of s)i[r][o]=a[r]}return{...i,color:lt(t.standardDeviation("column"),n)}}function pd(e){let n=Ha(e.getColumn(0)),t={},i=Object.keys(n);for(let s of i)if(!t[s]){let o=new Float64Array(e.columns);o[0]=n[s],t[s]=o}return t}import{WrapperMatrix2D as bd}from"ml-matrix";import{xCorrelation as yd}from"ml-spectra-processing";function k8(e,n,t={}){if(e.length<1||n<0||n>=e[0].length)throw new RangeError("Index should be between 0 and nbColumns - 1");let i=new bd(e);i.mean("column");let s=e.length,o=e[0].length,a=new Float64Array(s),r=new Float64Array(s),l=new Float64Array(o);for(let c=0;c<s;c++)a[c]=e[c][n];let m={min:Number.MAX_SAFE_INTEGER,max:Number.MIN_SAFE_INTEGER};for(let c=0;c<o;c++){for(let d=0;d<s;d++)r[d]=e[d][c];let g=yd(a,r);g<m.min&&(m.min=g),g>m.max&&(m.max=g),l[c]=g}return{y:i.mean("column"),correlations:l,color:lt(l,{minMax:m,...t})}}function mt(e){return X.find(n=>{let{label:t,value:i,names:s}=n;return[t,i,...s].includes(e.replace(/\./,""))})}function Da(e,n=[]){let t=mt(e);return t&&!n.includes(t.label)&&!n.includes(t.value)&&!t.names.some(i=>n.includes(i))}function Y8(e,n=[]){if(e===void 0||e.length===0)return!1;let t=Ge(e);return t.join("").length===e.length&&t.every(s=>Da(s,n))}function U8(e){let n=mt(e);if(!n)throw new Error(`multiplet ${e} is not supported`);let{value:t,label:i}=n;return e===i?t:i}import{v4 as Dd}from"@lukeed/uuid";import{gsd as Od}from"ml-gsd";import{zonesNormalize as Oa}from"ml-spectra-processing";import{createFromToArray as hd}from"ml-spectra-processing";function ct(e,n,t){let{nbZones:i,padding:s,tolerance:o}=t,a=e[0],r=e[e.length-1],l=r-a,m=a+l*s,c=r-l*s,g=hd({from:m,to:c,length:i}),d=[];for(let f of g)Hd(d,n,f,{targetRange:o*l});return d}function Hd(e,n,t,i){let{targetRange:s}=i,o=t-s,a=t+s,r=[];for(let m of n)m.to<o||m.from>a||r.push(m);if(r.length===0)return;r.sort((m,c)=>c.length-m.length);let l=r[0];e.includes(l)||e.push(l)}function tb(e,n={}){let{widthFactor:t=20,nbZones:i=5,padding:s=.05,tolerance:o=.01,minWidth:a=.02}=n,r=Od({x:e.x,y:e.re}),l={from:e.x[0],to:e.x[e.x.length-1]},m=r.map(u=>({from:u.x-t*u.width,to:u.x+t*u.width})),c=a*(l.to-l.from),g=Oa(m),d=Oa([l],{exclusions:g}).filter(u=>u.to-u.from>c).map(u=>{let p=(u.from+u.to)/2,C=u.to-u.from;return{...u,middle:p,length:C}});return ct(e.x,d,{nbZones:i,padding:s,tolerance:o}).map(u=>({from:u.from,to:u.to,id:Dd()}))}import{v4 as xd}from"@lukeed/uuid";function ab(e,n={}){let{x:t,re:i,im:s}=e,{maxDistanceToJoin:o=64,minWidth:a=.02,nbZones:r=5,padding:l=.05,tolerance:m=.01}=n,c=Se({re:i,im:s},t[1]-t[0]).to1DArray(),g=0,d=0;for(let y=0;y<t.length;y++)if(!c[y])g++;else{if(g<o)for(let H=0;H<=g;H++)c[d+H]=1;for(;c[++y]&&y<t.length;);d=y,g=0}let f=[];for(let y=0;y<c.length;y++)if(c[y]>0){let H=y;for(;H<c.length&&c[H]>0;)H+=1;H>y&&f.push({from:t[y],to:t[H-1]}),y=H+1}let u={from:t[0],to:t[t.length-1]},p=a*(u.to-u.from),C=f.filter(y=>y.to-y.from>p).map(y=>{let H=(y.from+y.to)/2,h=y.to-y.from;return{...y,middle:H,length:h}});return ct(e.x,C,{nbZones:r,padding:l,tolerance:m}).map(y=>({from:y.from,to:y.to,id:xd()}))}import{v4 as Fd}from"@lukeed/uuid";import{TopicMolecule as Ad}from"openchemlib-utils";function xa(e){let n=",",t=[],i=!1,s=0,o="";for(let a=0;a<e.length;a++){let r=e[a];i?r===o&&(i=!1,o=""):r==='"'||r==="'"?(i=!0,o=r):r.match(n)&&!i&&(t.push(e.slice(s,a).trim()),s=a+1),a===e.length-1&&t.push(Sd(e.slice(s).trim()))}return t}function Sd(e){return e.startsWith('"')&&e.endsWith('"')||e.startsWith("'")&&e.endsWith("'")?e.slice(1,-1):e}function Sa(e,n){let{logger:t=console}=n,i=e.split(/\r?\n/),s=i[0].replace("sep=","");if(s!==",")return t.error(`Unknown separator ${s}`),{};i.shift();let o=[];for(let a of i){if(a.trim()==="")continue;let r=xa(a).map(l=>l.replace(/^"|"$/g,""));r.filter(l=>l.trim()!=="").length!==0&&o.push(r)}return vd(o,{logger:t})}function vd(e,n){let t=[],i={name:"undefined",lines:[]};for(let a of e)a[0].split(" ")[0].match(/^[A-Z]{4,}$/)?(i={name:a[0],lines:[]},t.push(i)):i.lines.push(a);let s=Pd(t,n),o={};for(let a of s)o[a.name]=a.parsed;return o}function Pd(e,n){let{logger:t}=n,i=[];for(let s of e){let o={...s};switch(s.name){case"ANALYSIS INFO":o.parsed=Nd(s.lines);break;case"SCORES":o.parsed=Md(s.lines);break;case"SPINSYSTEMS":o.parsed=De(s.lines,n);break;case"CHEMICAL SHIFTS (ppm)":o.parsed=De(s.lines,n);break;case"COUPLING CONSTANTS (Hz)":o.parsed=De(s.lines,n);break;case"LINESHAPES":o.parsed=De(s.lines,n);break;case"QMGI":o.parsed=De(s.lines,n);break;default:t.info(`Following section is ignored: ${s.name}`)}i.push(o)}return i}function Nd(e){let n={};for(let t of e){let[i,s,o]=t;n[i]=o||s}return n}function Md(e){let n=[];for(let t of e){let[i,s]=t;n.push({key:i,value:s})}return n}function De(e,n){let{logger:t}=n,i=[],s=e.shift();if(!s)return t.error("No headers"),[];let o={};for(let a=0;a<s.length;a++){let r=s[a];o[r]?(o[r].count===1&&(s[o[r].previous]=`${s[o[r].previous]}1`),o[r].count++,s[a]=`${s[a]}${o[r].count}`):o[s[a]]={previous:a,count:1}}for(let a of e){let r={};for(let l=0;l<s.length;l++)s[l]!==""&&(r[s[l]]=a[l]);i.push(r)}return i}function va(e){let n=e.split(/\$\$\$\$\r?\n/m).filter(i=>i.trim()),t=[];for(let i of n)t.push(jd(i));return t}function jd(e){let n=e.split(/\r?\n/),t=n[3],i=parseInt(t.slice(0,3),10),s=[],o=0;for(let l=4;l<4+i;l++){let m=n[l].split("");m[44]="0",o++;let c=o.toString().padStart(3," ");m[60]=c[0],m[61]=c[1],m[62]=c[2],n[l]=m.join("")}let a=n.findIndex(l=>l.startsWith("A"));for(let l=a;l<n.length;l+=2){let m=n[l];if(!m.startsWith("A"))continue;let c=n[l+1];s.push({atom:parseInt(m.slice(1),10),label:c.trim()})}let r={};for(let l of s)r[l.label]=l.atom;return{atomsMapping:s,atomsMappingLookup:r,molfile:n.join(`
-`),id:n[0].trim()}}function Na(e,n,t){let i=e.couplingConstants,s={},o=n.distanceMatrix;for(let r of i){let{froms:l,tos:m}=Rd(r,e,t);for(let c of l)for(let g of m){if(c===g)continue;let d=e.atomsMappingLookup[c]-1,f=e.atomsMappingLookup[g]-1;s[`${c}-${g}`]={key:`${c}-${g}`,from:c,to:g,fromDiaID:n.diaIDs[d],toDiaID:n.diaIDs[f],atomFrom:d,atomLabelFrom:n.molecule.getAtomLabel(d),atomTo:f,atomLabelTo:n.molecule.getAtomLabel(f),value:parseFloat(r.Coupling),pathLength:o[d][f]},s[`${g}-${c}`]={key:`${g}-${c}`,from:g,to:c,fromDiaID:n.diaIDs[f],toDiaID:n.diaIDs[d],atomFrom:f,atomLabelFrom:n.molecule.getAtomLabel(f),atomTo:d,atomLabelTo:n.molecule.getAtomLabel(d),value:parseFloat(r.Coupling),pathLength:o[f][d]}}}return Object.values(s)}function Rd(e,n,t){let i=e.Shift1,s=e.Shift2,o=Pa(i,n,t),a=Pa(s,n,t);return{froms:o,tos:a}}function Pa(e,n,t){let{logger:i}=t,s=e.split(",");if(s.length>1)for(let o of s)n.atomsMappingLookup[o]||i.error(`Expecting to be mapped: ${o}`);else if(!n.atomsMappingLookup[e]){let o=new RegExp(`^${e}[A-Z]$`);s=n.atomsMapping.filter(a=>o.test(a.label)).map(a=>a.label)}return s}function Ma(e,n,t){let{logger:i}=t,s={};for(let a of e){let r=a.id;s[r]={...a,chemicalShifts:[],couplingConstants:[],spinSystem:null}}let o=e.length===1?e[0].id:null;if(n.SPINSYSTEMS)for(let a of n.SPINSYSTEMS)s[a.Name]||i.error(`Expecting one molecule with id ${a.Name}`),s[a.Name].spinSystem=a;else o?s[o].spinSystem=null:i.error("Expecting only one molecule when no SPINSYSTEMS");for(let a of n["CHEMICAL SHIFTS (ppm)"])s[a["Spin system"]||o].chemicalShifts.push(a);for(let a of n["COUPLING CONSTANTS (Hz)"])s[a["Spin system"]||o].couplingConstants.push(a);return s}function Hb(e,n,t){let{logger:i=console,OCL:s}=t,o=va(e),a=Sa(n,{logger:i}),r=Ma(o,a,{logger:i}),l={};if(Object.keys(r).length===1)l=r;else for(let m in r){if(r[m].spinSystem.SSType==="Solvent"){i.info(`Skipping molecule ${m} because it is a solvent`);continue}if(!m.endsWith(".mol")){i.info(`Skipping molecule ${m} because it does not end with .mol`);continue}l[m]=r[m]}for(let m in l)wd(l[m],{OCL:s,logger:i});return{molecules:o,sections:a,groups:Object.keys(l).map(m=>l[m])}}function wd(e,n){let{OCL:t,logger:i}=n,s=[],o=t.Molecule.fromMolfile(e.molfile),a=new Ad(o),r=Na(e,a,n);for(let l of e.chemicalShifts){if(l.Element!=="1")continue;let m=parseFloat(l.Shift),c=Td(l,e,{logger:i});for(let g of c){let d=e.atomsMapping.find(C=>C.label===g).atom,f=Id(a,d);if(f===void 0){i.error(`Could not find atom for ${g}`);continue}let u=r.filter(C=>C.atomFrom===f&&C.atomLabelTo==="H").map(C=>({coupling:C.value,atoms:[C.atomTo],assignment:C.key,diaIDs:[C.toDiaID],multiplicity:"d",pathLength:C.pathLength})),p={id:Fd(),delta:m,assignment:g,atoms:[f],integration:1,diaIDs:[a.diaIDs[f]],js:u};s.push(p)}}e.signals=s}function Id(e,n){for(let t=0;t<e.molecule.getAllAtoms();t++)if(e.molecule.getAtomMapNo(t)===n)return t}function Td(e,n,t){let i=n.atomsMapping,{logger:s}=t,o=Number(e.Spincount),a=Number(e.Nucleicount),r=e.Name.split(",");if(o===a)return r.length!==o&&s.error(`Number of names (${r.length}) different from number of protons (${o}) in ${n.id}`),r;o!==1&&s.error(`Unexpected number of protons: ${o} in ${n.id}`);let l=r[0];i.find(g=>g.label===l)&&s.error(`Didn't expect to have an atomMapping for: ${r[0]} in ${n.id}`);let m=new RegExp(`^${l}[A-Z]$`),c=i.filter(g=>m.test(g.label)).map(g=>g.label);return c.length!==a&&s.error(`Number of names (${r.length}) different from number of protons (${o}) in ${n.id}`),c}export{me as DatumKind,B as Filters,Oe as Filters1D,Hs as Filters2D,Ls as FiltersManager,X as MultiplicityPatterns,Fs as RangeUtilities,uC as SignalKinds,je as SignalKindsToInclude,dn as XYAutoPeaksPickingWindowSizeError,Z as apodization,dt as apodizationFilter,t8 as carbonImpurities,Re as checkIntegralKind,Da as checkMultiplet,Y8 as checkMultiplicity,we as couplingACSPatterns,Qt as couplingPatterns,Hb as ctParser,Bi as fftDirectDimension,Zi as fftIndirectDimension,mt as findMultiplet,m3 as get13CAssignments,Ae as get1DErrorFactor,n3 as get1HAssignments,Is as get2DErrorFactor,Q3 as getAssignments,tb as getBaselineZones,ab as getBaselineZonesByDietrich,Q7 as getDatabase,an as getFrequency,_t as getPeakDelta,re as getShiftX,Ws as impurities,Zo as isEmptyMolecule,h6 as isMolfileNotEmpty,Ns as isRangeExists,ks as isZoneExists,Ds as mapIntegrals,Ss as mapPeaks,Ms as mapRanges,Es as mapZones,D8 as markSolventPeaks,F8 as matrixToBoxPlot,k8 as matrixToStocsy,I6 as normalizeNucleus,n6 as optimizeSignals,Vp as peakToXY,Ys as peaksFilterImpurities,_s as peaksToXY,_ as predict,w2 as predictSpectra,i8 as protonImpurities,Be as rangeFromSignal,g4 as rangesToACS,S4 as rangesToTSV,O4 as rangesToXY,R6 as resurrect,Je as signalJoinCouplings,Ie as signalMultiplicityPattern,ro as signals2DToZ,r6 as signalsJoin,u6 as signalsToFID,Gs as signalsToRanges,Ye as signalsToXY,co as simulate1D,ba as solventSuppression,Ge as splitPatterns,U8 as translateMultiplet,Os as updateIntegralsRelativeValues,ws as updateRanges,As as updateRangesRelativeValues,zn as xBackwardLinearPrediction,Qn as xForwardLinearPrediction,Vo as xyAutoPeaksPicking,l7 as xyAutoRangesPicking,h7 as xyCalculateT1,x7 as xyKineticFirstOrder,u7 as xyPeaksOptimization,os as xyzAutoPhaseCorrection,sa as xyzAutoSignalsPicking,j7 as xyzAutoZonesPicking,V7 as xyzJResAnalyzer,qt as xyzPhaseCorrection};
+var ja=Object.defineProperty;var F=(e,n)=>{for(var t in n)ja(e,t,{get:n[t],enumerable:!0})};var Ls={};F(Ls,{addFilter:()=>Gt,applyFilter:()=>pc,deleteFilter:()=>yc,enableFilter:()=>Xs,lookupForFilter:()=>Bs,reapplyFilters:()=>Vt});import{v4 as Cc}from"@lukeed/uuid";function hn(e){let{x:n,re:t,im:i}=e||{x:[],re:[],im:[]};return{x:n.slice(),re:t.slice(),im:i?.slice()||null}}function Dn(e){let n={};if(Ra(e))for(let t in e)Hn(n,t,e[t]);else for(let t in e)Hn(n,t,e[t]);return n}function Ra(e){return"re"in e}function Hn(e,n,t){if(t){let{z:i,...s}=t;e[n]={z:i.slice(),...s}}}var ft={};F(ft,{DOMAIN_UPDATE_RULES:()=>Fa,apply:()=>wa,id:()=>kn,isApplicable:()=>En,name:()=>Aa,reduce:()=>Ia});function Ce(e,n){let t=e.length,{windowData:i,start:s=0,length:o=t,pointsToShift:a=0,output:r=new Float64Array(e)}=n,l=Math.min(s+o,t-a);for(let m=s,c=0;m<l;m++)r[m]*=i[c++];for(let m=t-1,c=0;m>t-a-1;m--)r[m]*=i[c++];return r}function On(e,n){let t=new Float64Array(n),i=Number.MIN_SAFE_INTEGER;for(let s=0;s<n;s++){let o=e(s);t[s]=o,o>i&&(i=o)}for(let s=0;s<n;s++)t[s]/=i;return t}function xn(e){let{lb:n=.3,dw:t}=e,i=-n*Math.PI*t;return s=>Math.exp(i*s)}function Sn(e,n){let{dw:t}=n;if(t===void 0){if(!("x"in e))throw new Error("dw should be defined");let{x:i}=e;t=i[1]-i[0]}return{kind:"exponential",options:{dw:t,...n}}}function vn(e){let{dw:n,length:t,gaussianHz:i=0,exponentialHz:s=0,center:o=0}=e;if(o>1||o<0)throw new Error("The center of gaussian shape should be inside of the window function: 0 - 1");let a=.6*Math.PI*i*n,r=o*(t-1),l=Math.PI*n*s;return m=>Math.exp(m*l-((r-m)*a)**2)}function Pn(e,n){let{length:t=e.re.length}=n,{dw:i}=n;if(i===void 0)if("x"in e){let{x:s}=e;i=s[1]-s[0]}else throw new Error("dw should be defined");return{kind:"lorentzToGauss",options:{dw:i,length:t,...n}}}function Nn(e){let{dwellTime:n,length:t,gaussianBroadening:i=.01,lineBroadening:s=-.01}=e,o=Math.PI*s,a=o*n/(2*i*t);return r=>Math.exp(-(o*r*n)+a*r**2)}function Mn(e,n){let{length:t=e.re.length}=n,{dwellTime:i}=n;if(i===void 0)if("x"in e){let{x:s}=e;i=s[1]-s[0]}else throw new Error("dwellTime should be defined");return{kind:"modifiedGaussian",options:{dwellTime:i,length:t,...n}}}function jn(e){let{exponent:n=1,offset:t=0,end:i=1,length:s}=e;if(s===void 0)throw new Error("length options should exists for sineBell shape");if(i<0||i>1)throw new Error("the end parameter should be [0-1]");let o=Math.PI*t,a=Math.PI*(i-t)/(s-1);return r=>Math.sin(o+a*r)**n}function Rn(e,n){let{length:t=e.re.length}=n;return{kind:"sineBell",options:{length:t,...n}}}function An(e){let{length:n,lb:t=1,dw:i}=e,s=-i/t;return o=>{let a=Math.exp(s*o);return a/(a**2+Math.exp(-s*(o-n))**2)}}function Fn(e,n){let{dw:t}=n,{length:i=e.re.length}=n;if(t===void 0)if("x"in e){let{x:s}=e;t=s[1]-s[0]}else throw new Error("dw should be defined");return{kind:"traf",options:{dw:t,length:i,...n}}}function wn(e){let{kind:n,options:t}=e;switch(n){case"exponential":return xn(t);case"modifiedGaussian":return Nn(t);case"lorentzToGauss":return vn(t);case"sineBell":return jn(t);case"traf":return An(t);default:throw Error(`Unknown distribution ${n}`)}}function K(e){let{length:n,shapes:t=[]}=e,i=new Float64Array(n).fill(1);return t.forEach(s=>{let{shape:o,start:a=0}=s,{options:r}=o,l="length"in r?r.length:n-a,m=On(wn(o),l);Ce(i,{windowData:m,length:l,start:a,output:i})}),i}var In={exponential:Sn,lorentzToGauss:Pn,sineBell:Rn,traf:Fn,modifiedGaussian:Mn};function Tn(e,n){let{kind:t,options:i}=n;if(!(t in In))throw new Error(`shape ${t} is not supported`);return In[t](e,i)}function Q(e,n){let{shapes:t=[],length:i=e.re.length,...s}=n,o=[];for(let a of t){let{shape:r,...l}=a;o.push({...l,shape:Tn(e,r)})}return{...s,shapes:o,length:i}}function Z(e,n={}){let{apply:t=!0,pointsToShift:i,compose:s,windowData:o=s&&K(Q(e,s))}=n;if(!o)return{...e,windowData:new Float64Array(e.re.length).fill(1)};let a={windowData:o,pointsToShift:i},r=t?Ce(e.re,a):e.re,l=t?Ce(e.im,a):e.im;return{...e,re:r,im:l,windowData:o}}function dt(e,n){let{lineBroadening:t,gaussBroadening:i,lineBroadeningCenter:s}=n,o=e.filters?.find(d=>d.name==="digitalFilter"&&d.flag),a=o?Math.floor(o.value.digitalFilterValue):0,r=e.data.re,l=e.data.im,m=e.data.x,c=r.length,g=(m[c-1]-m[0])/(c-1);return Z({re:r,im:l},{pointsToShift:a,compose:{length:c,shapes:[{start:0,shape:{kind:"lorentzToGauss",options:{length:c,dw:g,exponentialHz:i>0?t:-t,gaussianHz:i,center:s}}}]}})}var kn="apodization",Aa="Apodization",Fa={updateXDomain:!0,updateYDomain:!1};function wa(e,n){if(!En(e))throw new Error("apodization not applicable on this data");let{lineBroadening:t=1,gaussBroadening:i=0,lineBroadeningCenter:s=0}=n;if(Object.keys(n).length===0){let a=e.filters?.find(r=>r.name===kn);a&&(a.value={lineBroadening:t,gaussBroadening:i,lineBroadeningCenter:s})}let o=dt(e,{lineBroadening:t,gaussBroadening:i,lineBroadeningCenter:s});e.data={...e.data,re:o.re,im:o.im}}function En(e){return!!(e.info.isComplex&&e.info.isFid)}function Ia(e,n){return{once:!0,reduce:n}}var ut={};F(ut,{DOMAIN_UPDATE_RULES:()=>qa,apply:()=>Ba,id:()=>qn,isApplicable:()=>Bn,name:()=>za,reduce:()=>Xa});import{xSequentialFillFromStep as Ea}from"ml-spectra-processing";import{SVD as Ta,Matrix as ka}from"ml-matrix";function zn(e,n){let{nbCoefficients:t,nbInputs:i,nbPoints:s}=n;if(e.length<i+t+s)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=[];for(let c=0;c<i;c++){let g=new Float64Array(t);for(let d=0;d<t;d++)g[d]=e[c+d+s+1];o.push(g)}let a=new Ta(o),r=new Float64Array(i);for(let c=0;c<i;c++)r[c]=e[c+s];let l=a.solve(ka.from1DArray(r.length,1,r)).to1DArray(),{output:m=Float64Array.from(e)}=n;for(let c=0;c<s;c++){let g=0;for(let d=0;d<l.length;d++)g+=l[d]*m[d+s-c];m[s-c-1]=g}return{output:m,predicted:m.slice(0,s)}}function ee(e,n){let{re:t,im:i}=e,{nbCoefficients:s,nbPoints:o,nbInputs:a=t.length/2}=n,r=Math.abs(o),l=o<0?r:0,m=2*Math.ceil((a+r+s)/2);if(t.length<m-l)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${t.length})`);let c=new Float64Array(2*m);for(let f=0;f<m-l;f++)c.set([t[f],i[f]],(f+l)*2);zn(c,{nbInputs:a*2,nbCoefficients:s,nbPoints:r*2,output:c});let g=new Float64Array(t.length),d=new Float64Array(i.length);for(let f=0;f<2*r;f+=2)g[f>>1]=c[f],d[f>>1]=c[f+1];return o<0?(g.set(t.slice(0,t.length-r),r),d.set(i.slice(0,t.length-r),r)):(g.set(t.slice(o),r),d.set(i.slice(o),r)),{re:g,im:d}}var qn="backwardLinearPrediction",za="Backward Linear Prediction Filter",qa={updateXDomain:!0,updateYDomain:!0};function Ba(e,n={}){if(!Bn(e))throw new Error("Digital Filter is not applicable on this data");let{info:t,data:{re:i,im:s}}=e,{lpNumberOfCoefficients:o=0,tdOff:a=0}=t,{nbCoefficients:r=o,nbPoints:l=a/2,nbInputs:m=Math.floor(i.length/2-r-l)}=n,{re:c,im:g}=ee({re:i,im:s},{nbCoefficients:r,nbInputs:m,nbPoints:l}),d=e.filters.find(u=>u.name===qn);d&&(d.value={nbCoefficients:r,nbPoints:l,nbInputs:m});let f=e.data.x;Object.assign(e.data,{re:c,im:g,x:l<0?Ea({from:0,size:c.length,step:f[1]-f[0]}):f})}function Bn(e){return!!(e.info.isComplex&&e.info.isFid)}function Xa(){return{once:!0,reduce:void 0}}var Ct={};F(Ct,{DOMAIN_UPDATE_RULES:()=>Ua,apply:()=>Ja,id:()=>Za,isApplicable:()=>Xn,name:()=>_a,reduce:()=>$a});import La from"ml-airpls";import{PolynomialRegression as Wa}from"ml-regression-polynomial";import{xyEquallySpaced as Ya}from"ml-spectra-processing";var Za="baselineCorrection",_a="Baseline correction",Ua={updateXDomain:!1,updateYDomain:!1};function Ja(e,n){if(!Xn(e))throw new Error("baselineCorrection not applicable on this data");let{algorithm:t}=n,{x:i,re:s}=e.data,o;switch(t){case"airpls":o=La(i,s,n).corrected;break;case"polynomial":{let{degree:a,zones:r}=n,l=Ya({x:i,y:s},{numberOfPoints:4096,zones:r}),c=new Wa(l.x,l.y,a,{interceptAtZero:!1}).predict(i);o=new Float64Array(i.length);for(let g=0;g<s.length;g++)o[g]=s[g]-c[g]}break;default:throw new Error(`baselineCorrection: algorithm unknown: ${t}`)}Object.assign(e.data,{re:o})}function Xn(e){return!e.info.isFid}function $a(e,n){return{once:!0,reduce:n}}var pt={};F(pt,{DOMAIN_UPDATE_RULES:()=>Ga,apply:()=>Ka,id:()=>Ln,isApplicable:()=>Wn,name:()=>Va,reduce:()=>Qa});var Ln="digitalFilter",Va="Digital Filter",Ga={updateXDomain:!0,updateYDomain:!0};function Ka(e,n={}){if(!Wn(e))throw new Error("Digital Filter is not applicable on this data");let{digitalFilterValue:t}=n;if(!t){t=e.info.digitalFilter||0;let l=e.filters.find(m=>m.name===Ln);l&&(l.value={digitalFilterValue:t})}let i=new Float64Array(e.data.re),s=new Float64Array(e.data.im),o=new Float64Array(i.length),a=new Float64Array(s.length),r=Math.floor(t);o.set(i.slice(r)),a.set(s.slice(r)),e.data.re=o,e.data.im=a}function Wn(e){return!!(e.info.isComplex&&e.info.isFid)}function Qa(){return{once:!0,reduce:void 0}}var yt={};F(yt,{DOMAIN_UPDATE_RULES:()=>nr,apply:()=>ir,id:()=>er,isApplicable:()=>Zn,name:()=>tr,reduce:()=>sr});import{xEnsureFloat64 as bt,xyEquallySpaced as Yn}from"ml-spectra-processing";var er="equallySpaced",tr="Equally spaced",nr={updateXDomain:!1,updateYDomain:!1};function ir(e,n={}){if(!Zn(e))throw new Error("Equally Spaced is not applicable on this data");let{from:t,to:i,numberOfPoints:s,exclusions:o}=n,{x:a,re:r,im:l}=e.data,m=Yn({x:a,y:r},{from:t,to:i,numberOfPoints:s,exclusions:o});if(e.data.x=bt(m.x),e.data.re=bt(m.y),l){let c=Yn({x:a,y:r},{from:t,to:i,numberOfPoints:s,exclusions:o});e.data.im=bt(c.y)}}function Zn(e){return!!(e.info.isComplex&&!e.info.isFid)}function sr(){return{once:!1,reduce:null}}var ht={};F(ht,{DOMAIN_UPDATE_RULES:()=>lr,apply:()=>mr,id:()=>ar,isApplicable:()=>Un,name:()=>rr,reduce:()=>cr});import{xySetYValue as _n,zonesNormalize as or}from"ml-spectra-processing";var ar="exclusionZones",rr="Exclusion zones",lr={updateXDomain:!1,updateYDomain:!1};function mr(e,n=[]){if(!Un(e))throw new Error("Exclusion Zones filter not applicable on this data");let{x:t,re:i,im:s}=e.data;e.data.re=Float64Array.from(_n({x:t,y:i},{zones:n}).y),e.data.im=s&&Float64Array.from(_n({x:t,y:i},{zones:n}).y)}function Un(e){return!!e.info.isFt}function cr(e,n){return{once:!0,reduce:or(e.concat(n))}}var Ht={};F(Ht,{DOMAIN_UPDATE_RULES:()=>br,apply:()=>yr,id:()=>Cr,isApplicable:()=>Kn,name:()=>pr,reduce:()=>hr});import{reimFFT as dr,reimPhaseCorrection as fr,xMean as Gn,xMultiply as ur}from"ml-spectra-processing";var z=Math.PI/180;function Jn(e){return e!==0&&(e&e-1)===0}import{xSequentialFillFromStep as gr}from"ml-spectra-processing";function $n(e){return e===0?1:(e--,e|=e>>1,e|=e>>2,e|=e>>4,e|=e>>8,e|=e>>16,e+1)}function Vn(e,n){let{x:t,re:i,im:s}=e.data,o=$n(t.length),a=new Float64Array(o),r=new Float64Array(o),l=e.info?.digitalFilter||0,m=l>0?Math.floor(l):0;a.set(i.slice(0,o-m)),r.set(s.slice(0,o-m)),m>0&&n&&(a.set(i.slice(i.length-m),o-m),r.set(s.slice(i.length-m),o-m));let c=gr({from:t[0],size:o,step:t[1]-t[0]});e.data={...e.data,re:a,im:r,x:c}}var Cr="fft",pr="FFT",br={updateXDomain:!0,updateYDomain:!0};function yr(e){if(!Kn(e))throw new Error("fft not applicable on this data");Or(e);let n=e.filters.some(o=>o.name==="digitalFilter"&&o.flag),{info:{aqMod:t}}=e;t===1&&Dr(e,n),Jn(e.data.x.length)||Vn(e,n);let{data:i,info:s}=e;if(Object.assign(i,dr({re:i.re,im:s.reverse?ur(i.im,-1):i.im},{applyZeroShift:!0})),n){let{digitalFilter:o=0}=s,a=(o-Math.floor(o))*Math.PI*2,r=Math.floor(o)%2?180*z:0;Object.assign(i,fr(i,r,-a,{reverse:!0}))}e.data.x=Hr(e),e.info={...e.info,isFid:!1,isFt:!0}}function Kn(e){return!!(e.info.isComplex&&e.info.isFid)}function hr(){return{once:!0,reduce:void 0}}function Hr(e){let n=e.info,t=Number(n.baseFrequency),i=Number(n.frequencyOffset),s=Number(n.spectralWidth),o=i/t,a=.5*s,r=e.data.x.length,l=o-a,m=s/(r-1),c=new Float64Array(r);for(let g=0;g<r;g++)c[g]=l,l+=m;return c}function Dr(e,n){let{digitalFilter:t=0}=n&&e.info?e.info:{},i=e.data,s=i.re.length,o=new Float64Array(i.re),a=new Float64Array(i.im),r=Gn(i.re.slice(s*.75>>0,s-t)),l=Gn(i.im.slice(s*.75>>0,s-t));for(let m=n?0:t;m<s-t;m++)o[m]-=r,a[m]-=l;return Object.assign(e.data,{re:o,im:a}),e}function Or(e){let{data:n}=e;if(n.x.length!==n.re.length||n.x.length!==n.im.length)throw new Error("The length of data should be equal")}var Dt={};F(Dt,{DOMAIN_UPDATE_RULES:()=>Nr,apply:()=>Mr,id:()=>ei,isApplicable:()=>ti,name:()=>Pr,reduce:()=>jr});import{xSequentialFillFromStep as vr}from"ml-spectra-processing";import{SVD as xr,Matrix as Sr}from"ml-matrix";function Qn(e,n){let{nbCoefficients:t,nbInputs:i,nbPoints:s}=n;if(e.length<i+t+s)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=e.length-s-2,a=[];for(let g=0;g<i;g++){let d=new Float64Array(t);for(let f=0;f<t;f++)d[f]=e[o-g-f];a.push(d)}let r=new xr(a),l=new Float64Array(i);for(let g=0;g<i;g++)l[g]=e[o-g+1];let m=r.solve(Sr.from1DArray(l.length,1,l)).to1DArray(),{output:c=Float64Array.from(e)}=n;for(let g=0;g<s;g++){let d=0;for(let f=0;f<m.length;f++)d+=m[f]*c[o+1+g-f];c[o+g+2]=d}return{output:c,predicted:c.slice(o+2)}}function te(e,n){let{re:t,im:i}=e,{nbCoefficients:s,nbPoints:o,nbInputs:a=t.length}=n,r=Math.abs(o),l=o<0?r:0,m=2*Math.ceil((a+r+s)/2);if(t.length<m-l)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${t.length})`);let c=new Float64Array(2*m),g=t.length-m+l;for(let u=0;u<m-l;u++)c.set([t[g+u],i[g+u]],2*u);Qn(c,{nbInputs:a*2,nbCoefficients:s,nbPoints:r*2,output:c});let d=new Float64Array(t.length+l),f=new Float64Array(l+i.length);o<0?(d.set(t),f.set(i)):(d.set(t.slice(0,t.length-o)),f.set(i.slice(0,i.length-o)));for(let u=0;u<2*r;u+=2)d[d.length-1-(u>>1)]=c[c.length-2-u],f[d.length-1-(u>>1)]=c[c.length-1-u];return{re:d,im:f}}function ne(e,n,t){let i=2*e,s=2*n;if(t===0){if(i<n)return 0;if(n<i&&i<s)return n;if(s<i)return t-n}return n<t?t-n:0}var ei="forwardLinearPrediction",Pr="Forward Linear Prediction Filter",Nr={updateXDomain:!0,updateYDomain:!0};function Mr(e,n={}){if(!ti(e))throw new Error("Digital Filter is not applicable on this data");let{info:t,data:{re:i,im:s}}=e,{lpNumberOfCoefficients:o=0,linearPredictionBin:a=0,spectrumSize:r=i.length,numberOfPoints:l=i.length}=t,{nbPoints:m=ne(r,l,a)/-2,nbCoefficients:c=o,nbInputs:g=Math.floor(i.length-m-c)}=n,d=e.filters.find(C=>C.name===ei);d&&(d.value={nbCoefficients:c,nbPoints:m,nbInputs:g});let{re:f,im:u}=te({re:i,im:s},{nbCoefficients:c,nbInputs:g,nbPoints:m}),{data:{x:p}}=e;Object.assign(e.data,{re:f,im:u,x:m<0?vr({from:0,size:f.length,step:p[1]-p[0]}):p})}function ti(e){return!!(e.info.isComplex&&e.info.isFid)}function jr(){return{once:!0,reduce:void 0}}var Ot={};F(Ot,{DOMAIN_UPDATE_RULES:()=>Ir,apply:()=>Tr,id:()=>oi,isApplicable:()=>ai,name:()=>wr,reduce:()=>kr});import{reimAbsolute as Rr,reimAutoPhaseCorrection as Ar,reimPhaseCorrection as Fr,xEnsureFloat64 as ni}from"ml-spectra-processing";var oi="phaseCorrection",wr="Phase correction",Ir={updateXDomain:!1,updateYDomain:!1};function Tr(e,n={}){if(!ai(e))throw new Error("phaseCorrection not applicable on this data");let{absolute:t=!1}=n,i=e.filters?.find(s=>s.name===oi);if(t){let{re:s,im:o}=e.data;e.data.re=Rr({re:s,im:o}),e.data.im=new Float64Array(0),i&&(i.value={...i.value,ph0:0,ph1:0,absolute:t})}else if("ph0"in n&&"ph1"in n){let{ph0:s,ph1:o}=n;ii(e,{ph0:s,ph1:o}),i&&(i.value={...i.value,absolute:t})}else{let s=si(e);if(s.ph0===0&&s.ph1===0&&(s=si(e,{magnitudeMode:!0})),ii(e,s),i){let{ph0:o,ph1:a}=s;i.value={...i.value,absolute:t,ph0:o,ph1:a}}}}function ii(e,n){let{ph0:t,ph1:i}=n,{re:s,im:o}=e.data,a=Fr({re:s,im:o},t*Math.PI/180,i*Math.PI/180,{reverse:!0});e.data={...e.data,re:ni(a.re),im:ni(a.im)}}function si(e,n={}){let{minRegSize:t=5,maxDistanceToJoin:i=128,magnitudeMode:s=!1,factorNoise:o=5,reverse:a=!0}=n;return Ar(e.data,{minRegSize:t,maxDistanceToJoin:i,magnitudeMode:s,factorNoise:o,reverse:a})}function ai(e){return!!(e.info.isComplex&&!e.info.isFid)}function kr(e,n){return{once:!0,reduce:n}}var xt={};F(xt,{DOMAIN_UPDATE_RULES:()=>qr,apply:()=>Br,id:()=>Er,isApplicable:()=>Xr,name:()=>zr,reduce:()=>Lr});var Er="shiftX",zr="Shift X",qr={updateXDomain:!0,updateYDomain:!1};function Br(e,n={}){let{shift:t=0}=n;e.data.x=e.data.x.map(i=>i+t)}function Xr(){return!0}function Lr(e,n){let{shift:t=0}=e,{shift:i=0}=n;return{once:!0,reduce:{shift:t+i}}}var St={};F(St,{DOMAIN_UPDATE_RULES:()=>_r,apply:()=>Ur,filterXY:()=>li,id:()=>Yr,isApplicable:()=>ri,name:()=>Zr,reduce:()=>Jr});import*as Wr from"ml-signal-processing";var Yr="signalProcessing",Zr="Signal processing",_r={updateXDomain:!0,updateYDomain:!0};function Ur(e,n){if(!ri(e))throw new Error("Signal Processing is not applicable on this data");e.data=li(e,n)}function ri(e){return!!e.info.isFt}function Jr(e,n){return{once:!0,reduce:n}}function li(e,n){let t=e.data.x.slice(0),i=e.data.x.slice(0),s=e.data.re.slice(0),o=e.data.im?.slice(0),a=n.filters.slice(),{range:{from:r,to:l},numberOfPoints:m,exclusionsZones:c}=n;a.push({name:"equallySpaced",options:{from:r,to:l,numberOfPoints:m,exclusions:c},properties:{}});for(let g of a){let d=Wr[g.name];if(!d)throw new Error(`Unknown filter: ${g.name}`);let f=g?.options||{},u=d({x:t,y:s},f);t=u.data.x,s=u.data.y,o&&(o=d({x:i,y:o},f).data.y)}return{x:t,re:s,im:o}}var vt={};F(vt,{DOMAIN_UPDATE_RULES:()=>Vr,apply:()=>Gr,id:()=>mi,isApplicable:()=>ci,name:()=>$r,reduce:()=>Kr});function ie(e,n){let{re:t,im:i}=e,{factor:s=2,pointsToShift:o=0,nbPoints:a=2**Math.round(Math.log2(t.length*s))}=n,r=new Float64Array(a),l=new Float64Array(a),m=Math.min(a,t.length);return r.set(t.slice(0,m-o)),l.set(i.slice(0,m-o)),{re:r,im:l}}var mi="zeroFilling",$r="Zero Filling",Vr={updateXDomain:!0,updateYDomain:!1};function Gr(e,n){if(!ci(e))throw new Error("zeroFilling not applicable on this data");let{factor:t=2,nbPoints:i=2**Math.round(Math.log2(e.data.x.length*t))}=n;if(!n.nbPoints){let g=e.filters.find(d=>d.name===mi);g&&(g.value={nbPoints:i})}let{re:s,im:o}=ie(e.data,{nbPoints:i}),a=new Float64Array(i),r=Math.min(i,e.data.re.length),{x:l}=e.data;a.set(l.slice(0,r));let m=l[1]-l[0],c=l[r-1];for(let g=r;g<i;g++)c+=m,a[g]=c;e.data={...e.data,re:s,im:o,x:a}}function ci(e){return!!(e.info?.isComplex&&e.info?.isFid)}function Kr(e,n){return delete n.factor,{once:!0,reduce:n}}var Oe={apodization:ft,backwardLinearPrediction:ut,forwardLinearPrediction:Dt,exclusionZones:ht,signalProcessing:St,baselineCorrection:Ct,digitalFilter:pt,equallySpaced:yt,fft:Ht,phaseCorrection:Ot,shiftX:xt,zeroFilling:vt};var Pt={};F(Pt,{DOMAIN_UPDATE_RULES:()=>tl,apply:()=>nl,id:()=>Qr,isApplicable:()=>di,name:()=>el,reduce:()=>il});import{matrixMinMaxZ as gi}from"ml-spectra-processing";var Qr="apodizationDimension1",el="Apodization on Dimension 1",tl={updateXDomain:!0,updateYDomain:!0};function nl(e,n={}){if(!di(e))throw new Error("Apodization on dimension 1 is not applicable on this data");let{data:{re:t,im:i}}=e,{z:s,minX:o,maxX:a}=t,r=i.z,l=s.length,m=[],c=[],g=(a-o)/(s[0].length-1),{compose:d}=n;if(!d)return;let f=e.filters.find(H=>H.name==="digitalFilter"&&H.flag),u=f?Math.floor(f.value.digitalFilterValue):0,p=K(Q({re:s[0],im:r[0],x:[o,o+g]},d));for(let H=0;H<l;H++){let{re:y,im:O}=Z({re:s[H].slice(),im:r[H].slice()},{...n,pointsToShift:u,windowData:p});m.push(y),c.push(O)}let C=gi(m),b=gi(c),h={re:{...t,z:m,minZ:C.min,maxZ:C.max},im:{...i,z:c,minZ:b.min,maxZ:b.max}};Object.assign(e.data,h)}function di(e){return!!(e.info.isComplex&&e.info.isFid)}function il(){return{once:!0,reduce:void 0}}var Nt={};F(Nt,{DOMAIN_UPDATE_RULES:()=>al,apply:()=>rl,id:()=>sl,isApplicable:()=>Ci,name:()=>ol,reduce:()=>ll});import{matrixCreateEmpty as fi,matrixMinMaxZ as ui}from"ml-spectra-processing";function k(e,n){let t=new Float64Array(e.length);for(let i=0;i<e.length;i++)t[i]=e[i][n];return t}function E(e,n,t){for(let i=0;i<e.length;i++)e[i][t]=n[i];return e}var sl="apodizationDimension2",ol="Apodization on Dimension 2",al={updateXDomain:!0,updateYDomain:!0};function rl(e,n={}){if(!Ci(e))throw new Error("Apodization on dimension 2 is not applicable on this data");let{data:{re:t,im:i}}=e,{z:s,minY:o,maxY:a}=t,r=i.z,l=s.length,m=s[0].length,c=fi({nbRows:l,nbColumns:m,ArrayConstructor:Float64Array}),g=fi({nbRows:l,nbColumns:m,ArrayConstructor:Float64Array}),{compose:d}=n;if(!d)return;let f=e.filters.find(y=>y.name==="digitalFilter"&&y.flag),u=f?Math.floor(f.value.digitalFilterValue):0,p=(a-o)/(s.length-1),C=K(Q({re:k(s,0),im:k(r,0),x:[o,o+p]},d));for(let y=0;y<m;y++){let{re:O,im:P}=Z({re:k(s,y),im:k(r,y),x:[o,o+p]},{...n,pointsToShift:u,windowData:C});E(c,O,y),E(g,P,y)}let b=ui(c),h=ui(g),H={re:{...t,z:c,minZ:b.min,maxZ:b.max},im:{...i,z:g,minZ:h.min,maxZ:h.max}};Object.assign(e.data,H)}function Ci(e){return!!(e.info.isComplex&&e.info.isFid)}function ll(){return{once:!0,reduce:void 0}}var Mt={};F(Mt,{DOMAIN_UPDATE_RULES:()=>Hl,apply:()=>Dl,id:()=>yl,isApplicable:()=>vi,name:()=>hl,reduce:()=>Ol});import fl from"ml-airpls";import ul,{MatrixTransposeView as Cl}from"ml-matrix";import{createFromToArray as pl,matrixCreateEmpty as bl}from"ml-spectra-processing";import Di from"ml-matrix";import{sgg as Hi}from"ml-savitzky-golay-generalized";import{xMean as ml,xStandardDeviation as cl}from"ml-spectra-processing";import{isAnyArray as pi}from"is-any-array";import hi,{WrapperMatrix2D as bi}from"ml-matrix";function xe(e){let n=yi(e.re),t=e.im?yi(e.im):hi.zeros(n.rows,n.columns);return{re:n,im:t}}function yi(e){if(hi.isMatrix(e))return e;if(pi(e))return e[0]&&pi(e[0])?bi.checkMatrix(e):bi.checkMatrix([e]);throw new Error("the argument is not an array")}function Se(e,n){let t=dl(e,n),i=[],s=[],{rows:o,columns:a}=t,[r,l]=gl(t);for(;l.length!==s.length;)if(l.length>0){[r,i]=[[],r],[l,s]=[[],l];let d=ml(s),f=cl(s,{mean:d}),u=d+3*f;for(let p=0;p<s.length;p++)s[p]<=u&&(r.push(i[p]),l.push(s[p]))}else r=i,l=s;let m=Di.zeros(o,a);for(let d of r){let f=d/a|0,u=d%a;m.set(f,u,1)}let c=(d,f)=>{let u=(h,H)=>({from:Math.max(h-5,0),to:Math.min(h+5,H)}),p=u(d,o),C=u(f,a),b=0;for(let h=p.from;h<p.to;h++)for(let H=C.from;H<C.to;H++)m.get(h,H)<1&&(b+=1);return b>0},g=m.clone();for(let d=0;d<o;d++)for(let f=0;f<a;f++)m.get(d,f)>0&&c(d,f)&&g.set(d,f,0);return g}function gl(e){let n=e.mean()+3*e.standardDeviation(),t=[],i=[],{rows:s,columns:o}=e;for(let a=0;a<s;a++)for(let r=0;r<o;r++){let l=e.get(a,r);l<=n&&(t.push(a*o+r),i.push(l))}return[t,i]}function dl(e,n){let{re:t,im:i}=xe(e),s=new Di(t.rows,t.columns);for(let o=0;o<t.rows;o++){let a=Hi(t.getRow(o),n),r=Hi(i.getRow(o),n),l=new Float64Array(a.length);for(let m=0;m<a.length;m++)l[m]=a[m]**2+r[m]**2;s.setRow(o,l)}return s}function Si(e,n={}){let{onlyOnRows:t=!1}=n,{minX:i,maxX:s,maxY:o,minY:a}=e.rr,r=xe({re:e.rr.z,im:e.ri?.z}),l=Oi(r,{from:i,to:s}),m=r.re.subtract(l);if(!t){let c=m.transpose(),g=Oi({re:c},{from:a,to:o});m.subtract(new Cl(g))}return{baseline:xi(l),corrected:xi(m)}}function Oi(e,n){let{from:t,to:i}=n,s=Se(e,i-t/(e.re.rows-1)),o=pl({from:t,to:i,length:e.re.columns}),{re:a}=e,r={lambda:1e4,maxIterations:1},l=new ul(a.rows,a.columns);for(let m=0;m<a.rows;m++){let c=s.getRow(m),{baseline:g}=fl(o,a.getRow(m),new Set(c).has(1)?{...r,controlPoints:c}:r);l.setRow(m,g)}return l}function xi(e){let{rows:n,columns:t}=e,i=bl({nbRows:n,nbColumns:t});for(let s=0;s<n;s++)for(let o=0;o<t;o++)i[s][o]=e.get(s,o);return i}var yl="baselineCorrectionTwoDimensions",hl="Baseline correction",Hl={updateXDomain:!1,updateYDomain:!1};function Dl(e){if(!vi(e))throw new Error("phase correction is not applicable to raw data");let{data:n}=e,{corrected:t}=Si(n);e.data={...n,rr:{...n.rr,z:t}}}function vi(e){return"rr"in e.data}function Ol(){return{once:!0,reduce:void 0}}var jt={};F(jt,{DOMAIN_UPDATE_RULES:()=>Sl,apply:()=>vl,id:()=>Ni,isApplicable:()=>Mi,name:()=>xl,reduce:()=>Pl});import{matrixMinMaxZ as Pi}from"ml-spectra-processing";var Ni="blpDimension1",xl="Backward-LP Dimension 1",Sl={updateXDomain:!0,updateYDomain:!0};function vl(e,n={}){if(!Mi(e))throw new Error("Backward Linear Prediction on dimension 1 is not applicable on this data");let{data:{re:t,im:i},info:s}=e,o=t.z,a=i.z,r=o.length,l=o[0].length,m=[],c=[],{lpNumberOfCoefficients:g=[15,15],tdOff:d=[0,0]}=s,{nbCoefficients:f=g[0],nbPoints:u=d[0]/2,nbInputs:p=Math.floor(l-(u<0?0:u)-f)}=n;if(u===0||f===0)return;let C=e.filters.find(y=>y.name===Ni);C&&(C.value={nbCoefficients:f,nbPoints:u,nbInputs:p});for(let y=0;y<r;y++){let{re:O,im:P}=ee({re:o[y],im:a[y]},{nbInputs:p,nbPoints:u,nbCoefficients:f});m.push(O),c.push(P)}let b=Pi(m),h=Pi(c),H={re:{...t,z:m,minZ:b.min,maxZ:b.max},im:{...i,z:c,minZ:h.min,maxZ:h.max}};if(u<0){let y=o[0].length,{minX:O,maxX:P}=t,x=(P-O)/(y-1);H.re.maxX=P+x*Math.abs(u)}Object.assign(e.data,H)}function Mi(e){return!!(e.info.isComplex&&e.info.isFid)}function Pl(){return{once:!0,reduce:void 0}}var Rt={};F(Rt,{DOMAIN_UPDATE_RULES:()=>Ml,apply:()=>jl,id:()=>Ai,isApplicable:()=>Fi,name:()=>Nl,reduce:()=>Rl});import{matrixCreateEmpty as ji,matrixMinMaxZ as Ri}from"ml-spectra-processing";var Ai="blpDimension2",Nl="Backward-LP Dimension 2",Ml={updateXDomain:!0,updateYDomain:!0};function jl(e,n={}){if(!Fi(e))throw new Error("Backward Linear Prediction on dimension 2 is not applicable on this data");let{info:t,data:{re:i,im:s}}=e,o=i.z,a=s.z,r=o.length,l=o[0].length,{lpNumberOfCoefficients:m=[15,15],tdOff:c=[0,0]}=t,{nbCoefficients:g=m[1],nbPoints:d=c[1]/2,nbInputs:f=Math.floor(r-g-(d<0?0:d))}=n;if(d===0||g===0)return;let u=e.filters.find(O=>O.name===Ai);u&&(u.value={nbCoefficients:g,nbPoints:d,nbInputs:f});let p=d<0?-1*d:0,C=ji({nbRows:r+p,nbColumns:l}),b=ji({nbRows:r+p,nbColumns:l});for(let O=0;O<l;O++){let{re:P,im:x}=ee({re:k(o,O),im:k(a,O)},{nbInputs:f,nbPoints:d,nbCoefficients:g});E(C,P,O),E(b,x,O)}let h=Ri(C),H=Ri(b),y={re:{...i,z:C,minZ:h.min,maxZ:h.max},im:{...s,z:b,minZ:H.min,maxZ:H.max}};if(d<0){let{minY:O,maxY:P}=i,x=(P-O)/(r-1),D=P+x*p;y.re.maxY=D,y.im.maxY=D}Object.assign(e.data,y)}function Fi(e){return!!(e.info.isComplex&&e.info.isFid)}function Rl(){return{once:!0,reduce:void 0}}var At={};F(At,{DOMAIN_UPDATE_RULES:()=>Fl,apply:()=>wl,id:()=>Ii,isApplicable:()=>Ti,name:()=>Al,reduce:()=>Il});function wi(e,n){let{digitalFilterValue:t=0}=n,i=new Float64Array(e.re),s=new Float64Array(e.im),o=Math.floor(t),a=0;o+=0;let r=new Float64Array(i.length),l=new Float64Array(s.length);return r.set(i.slice(o)),r.set(i.slice(a,o),i.length-o),l.set(s.slice(o)),l.set(s.slice(a,o),s.length-o),{re:r,im:l}}var Ii="digitalFilter2D",Al="Digital filter on Dimension 1",Fl={updateXDomain:!1,updateYDomain:!1};function wl(e,n={}){if(!Ti(e))throw new Error("Digital filter on dimension 1 is not applicable on this data");let{data:{re:t,im:i}}=e,s=t.z,o=i.z,a=s.length,r=[],l=[],{digitalFilterValue:m}=n;if(!m||m===0)return;let c=e.filters.find(g=>g.name===Ii);c&&(c.value={digitalFilterValue:m});for(let g=0;g<a;g++){let{re:d,im:f}=wi({re:s[g],im:o[g]},{digitalFilterValue:m});r.push(d),l.push(f)}Object.assign(e.data.re,{z:r}),Object.assign(e.data.im,{z:l})}function Ti(e){return!!(e.info.isComplex&&e.info.isFid)}function Il(){return{once:!0,reduce:void 0}}var wt={};F(wt,{DOMAIN_UPDATE_RULES:()=>Xl,apply:()=>Ll,id:()=>ql,isApplicable:()=>Wi,name:()=>Bl,reduce:()=>Wl});import{xEnsureFloat64 as Li}from"ml-spectra-processing";import{Matrix as zi}from"ml-matrix";import{reimFFT as Tl,reimPhaseCorrection as qi,xMultiply as kl}from"ml-spectra-processing";import{xMean as ki}from"ml-spectra-processing";function Ei(e,n={}){let{digitalFilterValue:t=0}=n,i=e.re.length,s=new Float64Array(e.re),o=new Float64Array(e.im),a=ki(e.re.slice(i*.75>>0,i-t)),r=ki(e.im.slice(i*.75>>0,i-t));for(let l=t;l<i-t;l++)s[l]-=a,o[l]-=r;return{re:s,im:o}}function Bi(e,n={}){let{re:t,im:i}=e,s=t.length,o=t[0].length,{reverse:a,digitalFilterValue:r=0}=n,l=new zi(s,o),m=new zi(s,o),{phaseCorrection:c={}}=n,{ph0:g,ph1:d,mode:f="no"}=c;for(let u=0;u<s;u++){let p={re:t[u],im:a?kl(i[u],-1):i[u]};Object.assign(p,Ei(p,{digitalFilterValue:r})),Object.assign(p,Tl(p,{applyZeroShift:!0}));let C=r*Math.PI*2;C>0&&Object.assign(p,qi(p,0,-C,{reverse:!0})),f==="pk"&&g!==void 0&&d!==void 0&&Object.assign(p,qi(p,g*Math.PI/180,d*Math.PI/180,{reverse:!0})),l.setRow(u,p.re),m.setRow(u,p.im)}return{re:l,im:m}}import{xAdd as El,xMultiply as zl,xSubtract as Ft}from"ml-spectra-processing";function Xi(e){let{re:{z:n},im:{z:t}}=e,i=[],s=[];for(let o=0;o<n.length;o+=2){let a=n[o],r=t[o],l=n[o+1],m=t[o+1];i.push(Ft(zl(m,-1),r)),i.push(Ft(l,a)),s.push(El(l,a)),s.push(Ft(m,r))}return{re:i,im:s}}var ql="fftDimension1",Bl="FFT Dimension 1",Xl={updateXDomain:!0,updateYDomain:!0};function Ll(e,n){if(!Wi(e))throw new Error("fft dimension 1 not applicable on this data");let{data:t,info:i}=e,{digitalFilter:s=0,reverse:o=[!1,!1]}=i,a=i.acquisitionScheme.toLowerCase();if(t.re.z.length!==t.im.z.length||t.re.z[0].length!==t.im.z[0].length)throw new RangeError("real and imaginary data must have the same dimensionality");let r=a==="echo-antiecho"?Xi(t):{re:t.re.z,im:t.im.z},l=Bi(r,{acquisitionScheme:a,...n,reverse:o[0],digitalFilterValue:s});e.data.re.z=l.re.to2DArray().map(Li),e.data.im.z=l.im.to2DArray().map(Li)}function Wi(e){return!!(e.info.isComplex&&e.info.isFid)}function Wl(){return{once:!0,reduce:void 0}}var It={};F(It,{DOMAIN_UPDATE_RULES:()=>Kl,apply:()=>Ql,id:()=>Vl,isApplicable:()=>Ui,name:()=>Gl,reduce:()=>tm});import{matrixMinMaxZ as $l}from"ml-spectra-processing";import{Matrix as se}from"ml-matrix";import{reimAbsolute as Yl,reimFFT as Zl,reimPhaseCorrection as _l,xMultiply as Ul}from"ml-spectra-processing";function Zi(e,n){let t={re:se.checkMatrix(e.re),im:se.checkMatrix(e.im)},i=t.re.rows,s=t.re.columns,{acquisitionScheme:o,reverse:a}=n,r={...n},l={};if(o==="notPhaseSensitive"){let m=new se(i,s),c=new se(i,s);for(let g=0;g<s;g++){let d={re:t.re.getColumn(g),im:a||o==="notPhaseSensitive"?Ul(t.im.getColumn(g),-1):t.im.getColumn(g)};d.re[0]*=.5,d.im[0]*=.5;let{re:f,im:u}=Yi(d,r);m.setColumn(g,f),c.setColumn(g,u)}l.rr=m,l.ir=c}else for(let m in t){let c=o==="SEQ"?i:i/2,g=new se(c,s),d=new se(c,s);for(let f=0;f<s;f++){let u=Jl(t[m],{acquisitionScheme:o,index:f,reverse:a});u.re[0]*=.5,u.im[0]*=.5;let{re:p,im:C}=Yi(u,r);g.setColumn(f,p),d.setColumn(f,C)}m==="re"?(l.rr=g,l.ri=d):(l.ir=g,l.ii=d)}return l}function Yi(e,n){let{acquisitionScheme:t,phaseCorrection:i={}}=n;e.re[0]*=.5,e.im[0]*=.5;let s=Zl(e,{applyZeroShift:t!=="SEQ"}),{mode:o,ph0:a,ph1:r}=i;return(o&&o==="mc"||t==="notPhaseSensitive")&&Object.assign(s,{re:Yl(s),im:new Float64Array(e.re.length)}),o==="pk"&&a!==void 0&&r!==void 0&&Object.assign(s,_l(s,a*Math.PI/180,r*Math.PI/180)),s}function Jl(e,n){let{index:t}=n,i=(n.acquisitionScheme||"").toLocaleLowerCase();if(i==="seq")return{re:e.getColumn(t),im:new Float64Array(e.rows)};let s=e.rows/2,o=new Float64Array(s),a=new Float64Array(s);if(n.reverse||i==="notphasesensitive")for(let l=0;l<s;l++)o[l]=e.get(2*l,t),a[l]=-e.get(2*l+1,t);else for(let l=0;l<s;l++)o[l]=e.get(2*l,t),a[l]=e.get(2*l+1,t);if(["states-tppi","tppi"].some(l=>i===l))for(let l=0;l<s;l+=2)o[l]*=-1,a[l]*=-1;return{re:o,im:a}}function _i(e){let n=[],t=[];for(let i=0;i<e.baseFrequency.length;i++){let s=e.baseFrequency[i],o=e.frequencyOffset[i],a=e.spectralWidth[i],r=o/s;n.push(r-a*.5),t.push(r+a*.5)}return{minX:n[0],maxX:t[0],minY:n[1],maxY:t[1]}}var Vl="fftDimension2",Gl="FFT Dimension 2",Kl={updateXDomain:!0,updateYDomain:!0};function Ql(e,n){if(!Ui(e))throw new Error("fft dimension 2 not applicable on this data");let{data:t,info:i}=e,s=i.acquisitionScheme;if(t.re.z.length!==t.im.z.length||t.re.z[0].length!==t.im.z[0].length)throw new RangeError("real and imaginary data must have the same dimensionality");let o={re:t.re.z,im:t.im.z},{reverse:a=[!1,!1]}=i,r=Zi({re:o.re,im:o.im},{reverse:a[1],acquisitionScheme:s,...n});e.data={...em(r,i)};let{isFid:l,isComplex:m,...c}=i;e.info={...c,isFt:!0}}function em(e,n){let t={},{acquisitionScheme:i}=n,s=_i(n),o=a=>{for(let r of a){let l=Object.values(e[r])[0],{min:m,max:c}=$l(l);t[r]={z:l,maxZ:c,minZ:m,...s}}return t};return o(i==="notPhaseSensitive"?["rr","ir"]:["rr","ir","ri","ii"])}function Ui(e){return!!(e.info.isComplex&&e.info.isFid)}function tm(){return{once:!0,reduce:void 0}}var Tt={};F(Tt,{DOMAIN_UPDATE_RULES:()=>im,apply:()=>sm,id:()=>$i,isApplicable:()=>Vi,name:()=>nm,reduce:()=>om});import{matrixMinMaxZ as Ji}from"ml-spectra-processing";var $i="flpDimension1",nm="Fordward-LP Dimension 1",im={updateXDomain:!0,updateYDomain:!0};function sm(e,n={}){if(!Vi(e))throw new Error("Forward Linear Prediction on dimension 1 is not applicable on this data");let{info:t,data:{re:i,im:s}}=e,o=i.z,a=s.z,r=o.length,l=o[0].length,m=[],c=[],{lpNumberOfCoefficients:g=[0,0],linearPredictionBin:d=[0,0],spectrumSize:f=[l,r],numberOfPoints:u=[l,r]}=t,{nbPoints:p=ne(f[0],u[0],d[0])/-2,nbCoefficients:C=g[0],nbInputs:b=Math.floor(l-C-(p<0?0:p))}=n,h=e.filters.find(P=>P.name===$i);if(h&&(h.value={nbCoefficients:C,nbPoints:p,nbInputs:b}),Math.abs(p)===0||C===0)return;for(let P=0;P<r;P++){let{re:x,im:D}=te({re:o[P].slice(),im:a[P].slice()},{nbCoefficients:C,nbInputs:b,nbPoints:p});m.push(x),c.push(D)}let H=Ji(m),y=Ji(c),O={re:{...i,z:m,minZ:H.min,maxZ:H.max},im:{...s,z:c,minZ:y.min,maxZ:y.max}};if(p<0){let{minX:P,maxX:x}=i,D=(x-P)/(l-1);O.re.maxX=x+D*Math.abs(p)}Object.assign(e.data,O)}function Vi(e){return!!(e.info.isComplex&&e.info.isFid)}function om(){return{once:!0,reduce:void 0}}var kt={};F(kt,{DOMAIN_UPDATE_RULES:()=>rm,apply:()=>lm,id:()=>Qi,isApplicable:()=>es,name:()=>am,reduce:()=>mm});import{matrixCreateEmpty as Gi,matrixMinMaxZ as Ki}from"ml-spectra-processing";var Qi="flpDimension2",am="Fordward-LP Dimension 2",rm={updateXDomain:!0,updateYDomain:!0};function lm(e,n={}){if(!es(e))throw new Error("Forward Linear Prediction on dimension 2 is not applicable on this data");let{info:t,data:{re:i,im:s}}=e,o=i.z,a=s.z,r=o.length,l=o[0].length,{lpNumberOfCoefficients:m=[0,0],linearPredictionBin:c=[0,0],spectrumSize:g=[l,r],numberOfPoints:d=[l,r]}=t,{nbPoints:f=ne(g[1],d[1],c[1])/-2,nbCoefficients:u=m[1],nbInputs:p=Math.floor(r-u-(f<0?0:f))}=n,C=e.filters.find(x=>x.name===Qi);if(C&&(C.value={nbCoefficients:u,nbPoints:f,nbInputs:p}),Math.abs(f)===0||u===0)return;let b=f<0?-1*f:0,h=Gi({nbRows:r+b,nbColumns:l}),H=Gi({nbRows:r+b,nbColumns:l});for(let x=0;x<l;x++){let{re:D,im:S}=te({re:k(o,x),im:k(a,x)},{nbPoints:f,nbCoefficients:u,nbInputs:p});E(h,D,x),E(H,S,x)}let y=Ki(h),O=Ki(H),P={re:{...i,z:h,minZ:y.min,maxZ:y.max},im:{...s,z:H,minZ:O.min,maxZ:O.max}};Object.assign(e.data,P)}function es(e){return!!(e.info.isComplex&&e.info.isFid)}function mm(){return{once:!0,reduce:void 0}}var Bt={};F(Bt,{DOMAIN_UPDATE_RULES:()=>Dm,apply:()=>Om,id:()=>ms,isApplicable:()=>cs,name:()=>Hm,reduce:()=>xm});import Ne,{MatrixTransposeView as is,WrapperMatrix2D as dm}from"ml-matrix";import{SparseMatrix as Me}from"ml-sparse-matrix";import{matrixCreateEmpty as fm,xMaxIndex as um}from"ml-spectra-processing";function oe(e){if(["rr","ir","ri","ii"].some(n=>!(n in e)))throw new Error("four quadrants should has ir, ri and ii quadrants")}function ve(e){if(["rr","ri"].some(n=>!(n in e)))throw new Error("Two quadrants should has ri quadrant")}import{reimPhaseCorrection as gm}from"ml-spectra-processing";import ts from"ml-matrix";import{xEnsureFloat64 as cm}from"ml-spectra-processing";function Et(e){return{z:e.to2DArray().map(cm),maxZ:e.max(),minZ:e.min()}}function ae(e,n){let{applyPhaseCorrection:t,keys:{re:i,im:s}}=n,o=t({re:ts.checkMatrix(e[i]?.z||[[]]),im:ts.checkMatrix(e[s]?.z||[[]])},n),a={};return a[i]={...e[i],...Et(o.re)},a[s]={...e[s],...Et(o.im)},{...e,...a}}function Pe(e,n){ve(e);let t=ae(e,{...n,applyPhaseCorrection:ns,keys:{re:"rr",im:"ir"}});return"ri"in t&&"ii"in t?(oe(t),ae(t,{...n,applyPhaseCorrection:ns,keys:{re:"ri",im:"ii"}})):t}function ns(e,n){let t=n.ph0*z,i=n.ph1*z,s=e.re.rows;for(let o=0;o<s;o++){let{re:a,im:r}=gm({re:e.re.getRow(o),im:e.im.getRow(o)},t,i);e.re.setRow(o,a),e.im.setRow(o,r)}return e}function os(e,n={}){ve(e);let t=ss({re:e.rr.z,im:e.ir.z},n),i=Pe(e,t);oe(i);let s=ss({re:i.rr.z,im:i.ri.z},{transpose:!0,...n});return{horizontal:t,vertical:s}}function ss(e,n={}){let{absolute:t,phases:i,threshold:s,nonZeros:o}=bm(e,n),a=as(t,i,s),{columns:r,rows:l,values:m}=o,c=um(m),g={x:r[c],y:l[c]};return Cm(a,{pivot:g,absolute:t,phases:i,threshold:s})}function Cm(e,n){let t=-30,i=30,s=8,o=Number.MAX_SAFE_INTEGER,a=Number.MAX_SAFE_INTEGER,{pivot:r,absolute:l}=n,{x:m}=r,{columns:c}=l,g=0,d=30,f=pm(n);for(;s>0&&g!==o;){o=g;for(let p=t;p<=i+1;p+=d){let C=e([f-p*m/c,p]);C<a&&([a,g]=[C,p])}t=f+Math.sign(f)*d,i=t,s--}t=g-d,i=g+d;let u=5;for(s=5,o=Number.MAX_SAFE_INTEGER;s>0;){o=g;let p=(i-t)/(u-1);for(let C=t;C<=i+1;C+=p){let b=e([f-C*m/c,C]);b<a&&([a,g]=[b,C])}t=g-p,i=g+p,s--}return{ph0:f-g*m/c,ph1:g}}function pm(e){let{pivot:t,absolute:i,phases:s,threshold:o}=e,{rows:a,columns:r}=i,l=new Me(a,r,{threshold:0}),m=new Me(a,r,{threshold:0}),{x:c,y:g}=t;for(let D=g-40;D<g+40;D++)for(let S=c-40;S<c+40;S++)l.set(D,S,i.get(D,S)),m.set(D,S,s.get(D,S));let d=as(l,m,o),f=-15,u=15,p=12,C=0,b=Number.MAX_SAFE_INTEGER,h=Number.MAX_SAFE_INTEGER,H=15;for(;p>0&&C!==b;){b=C;for(let D=f;D<u+1;D+=H){let S=d([D,0]);S<=h&&([h,C]=[S,D])}f=C+Math.sign(C)*H,u=f,p--}f=C-15,u=C+15;let y=5;for(p=5;p>0;){let D=(u-f)/(y-1);for(let S=f;S<=u;S+=D){let v=d([S,0]);v<h&&([h,C]=[v,S])}f=C-D,u=C+D,p--}let O=i.get(g,c),P=s.get(g,c);return O*Math.cos(P+C*z)<0?C-Math.sign(C)*180:C}function bm(e,n={}){let{re:t,im:i}=e,{transpose:s=!1}=n,o=s?new is(new Ne(t)):new Ne(t),a=s?new is(new Ne(i)):new Ne(i),{rows:r,columns:l}=o,m=fm({nbRows:r,nbColumns:l});for(let C=0;C<r;C++)for(let b=0;b<l;b++)m[C][b]=ym(o.get(C,b),a.get(C,b));let{threshold:c=new dm(m).mean()*2}=n,g=new Me(m,{threshold:c}),d=new Me(g.rows,g.columns,{threshold:-1}),f=g.getNonZeros(),{columns:u,rows:p}=f;for(let C=0;C<p.length;C++){let[b,h]=[p[C],u[C]];d.set(b,h,Math.atan2(a.get(b,h),o.get(b,h)))}return{absolute:g,phases:d,threshold:c,nonZeros:f}}function ym(e,n){return Math.sqrt(e*e+n*n)}function as(e,n,t){let i=e.columns;return s=>{let[o,a]=[...s],r=0;return e.forEachNonZero((l,m,c)=>{let g=o+m*a/i,d=c*Math.cos(n.get(l,m)+g*z);return(d>=t||d<=-t)&&(r+=1),c}),r}}import{reimPhaseCorrection as hm}from"ml-spectra-processing";function zt(e,n){oe(e);let{quad:t}=n;return t==="imag"?ae(e,{...n,applyPhaseCorrection:rs,keys:{re:"ir",im:"ii"}}):ae(e,{...n,applyPhaseCorrection:rs,keys:{re:"rr",im:"ri"}})}function rs(e,n){let t=n.ph0*z,i=n.ph1*z,s=e.re.columns;for(let o=0;o<s;o++){let{re:a,im:r}=hm({re:e.re.getColumn(o),im:e.im.getColumn(o)},t,i);e.re.setColumn(o,a),e.im.setColumn(o,r)}return e}function qt(e,n){let t=e,{horizontal:i,vertical:s}=n;return ls(i)&&(t=Pe(t,i)),ls(s)&&(t=zt(t,s),t=zt(t,{...s,quad:"imag"})),t}function ls(e){return e?e?.ph0!==0||e?.ph1!==0:!1}var ms="phaseCorrectionTwoDimensions",Hm="Phase correction",Dm={updateXDomain:!1,updateYDomain:!1};function Om(e,n){if(!cs(e,n))throw new Error("phase correction is not applicable to raw data");let{data:t}=e;if("horizontal"in n||"vertical"in n)e.data={...t,...qt(t,n)};else{let i=os(t,n.automatic);e.data={...t,...qt(t,i)};let s=e.filters?.find(o=>o.name===ms);s&&(s.value={...s.value,...i})}}function cs(e,n){let{horizontal:t,vertical:i}=n;if(t&&i)return["rr","ir","ri","ii"].every(s=>s in e.data);if(t)return["rr","ri"].every(s=>!(s in e.data));if(i){let{quad:s}=i;return s==="imag"?["ir","ii"].every(o=>o in e.data):["rr","ir"].every(o=>o in e.data)}return["rr","ir","ri","ii"].every(s=>s in e.data)}function xm(e,n){return{once:!0,reduce:n}}var Xt={};F(Xt,{DOMAIN_UPDATE_RULES:()=>Pm,apply:()=>Nm,id:()=>Sm,isApplicable:()=>Mm,name:()=>vm,reduce:()=>jm});var Sm="shift2DX",vm="Shift 2D X",Pm={updateXDomain:!0,updateYDomain:!1};function Nm(e,n){let{shift:t}=n,i={...e.data};for(let s in i)i[s].minX+=t,i[s].maxX+=t}function Mm(){return!0}function jm(e,n){let{shift:t=0}=e,{shift:i}=n;return{once:!0,reduce:{shift:t+i}}}var Lt={};F(Lt,{DOMAIN_UPDATE_RULES:()=>Fm,apply:()=>wm,id:()=>Rm,isApplicable:()=>Im,name:()=>Am,reduce:()=>Tm});var Rm="shift2DY",Am="Shift 2D Y",Fm={updateXDomain:!1,updateYDomain:!0};function wm(e,n){let{shift:t}=n,i={...e.data};for(let s in i)i[s].minY+=t,i[s].maxY+=t}function Im(){return!0}function Tm(e,n){let{shift:t=0}=e,{shift:i}=n;return{once:!0,reduce:{shift:t+i}}}var Wt={};F(Wt,{DOMAIN_UPDATE_RULES:()=>qm,apply:()=>Bm,id:()=>Em,isApplicable:()=>ds,name:()=>zm,reduce:()=>Xm});import{matrixMinMaxZ as km}from"ml-spectra-processing";var Em="symmetrizeCosyLike",zm="symmetrize COSY-like",qm={updateXDomain:!0,updateYDomain:!0};function Bm(e){if(!ds(e))throw new Error("symmetrization is only applicable to square matrices and FT data");let n={...e.data},t=Lm(n.rr.z),i=km(t);e.data={rr:{...n.rr,z:t,minZ:i.min,maxZ:i.max}},e.info.isComplex=!1}function ds(e){if(e.info.isFt&&"rr"in e.data){let n=e.data.rr.z;return n[0].length===n.length}return!1}function Xm(){return{once:!0,reduce:void 0}}var gs=Math.abs;function Lm(e){let n=e.length,t=e[0].length;for(let i=0;i<n;i++)for(let s=i;s<t;s++){let o=Math.min(gs(e[i][s]),gs(e[s][i]));e[i][s]=o,e[s][i]=o}return e}var Yt={};F(Yt,{DOMAIN_UPDATE_RULES:()=>Ym,apply:()=>Zm,id:()=>us,isApplicable:()=>Cs,name:()=>Wm,reduce:()=>_m});import{matrixMinMaxZ as fs}from"ml-spectra-processing";var us="zeroFillingDimension1",Wm="Zero filling on Dimension 1",Ym={updateXDomain:!0,updateYDomain:!0};function Zm(e,n={}){if(!Cs(e))throw new Error("Zero filling on dimension 1 is not applicable on this data");let{data:{re:t,im:i}}=e,{z:s}=t,o=i.z,a=s.length,r=s[0].length,l=[],m=[],{factor:c=2,nbPoints:g=2**Math.round(Math.log2(r*c))}=n,d=e.filters.find(y=>y.name===us);d&&(d.value={nbPoints:g});for(let y=0;y<a;y++){let{re:O,im:P}=ie({re:s[y].slice(),im:o[y].slice()},n);l.push(O),m.push(P)}let f=fs(l),u=fs(m),p={re:{...t,z:l,minZ:f.min,maxZ:f.max},im:{...i,z:m,minZ:u.min,maxZ:u.max}},{minX:C,maxX:b}=t,h=(b-C)/(r-1),H=C+h*g;p.re.maxX=H,p.im.maxX=H,Object.assign(e.data,p)}function Cs(e){return!!(e.info.isComplex&&e.info.isFid)}function _m(){return{once:!0,reduce:void 0}}var Zt={};F(Zt,{DOMAIN_UPDATE_RULES:()=>Jm,apply:()=>$m,id:()=>ys,isApplicable:()=>hs,name:()=>Um,reduce:()=>Vm});import{matrixCreateEmpty as ps,matrixMinMaxZ as bs}from"ml-spectra-processing";var ys="zeroFillingDimension2",Um="Zero filling on Dimension 2",Jm={updateXDomain:!0,updateYDomain:!0};function $m(e,n={}){if(!hs(e))throw new Error("Zero filling on dimension 2 is not applicable on this data");let{data:{re:t,im:i}}=e,s=t.z,o=i.z,a=s.length,r=s[0].length,{factor:l=2,nbPoints:m=2**Math.round(Math.log2(a*l))}=n,c=e.filters.find(y=>y.name===ys);c&&(c.value={nbPoints:m});let g=ps({nbRows:m,nbColumns:r}),d=ps({nbRows:m,nbColumns:r});for(let y=0;y<r;y++){let{re:O,im:P}=ie({re:k(s,y),im:k(o,y)},{nbPoints:m});E(g,O,y),E(d,P,y)}let f=bs(g),u=bs(d),p={re:{...t,z:g,minZ:f.min,maxZ:f.max},im:{...i,z:d,minZ:u.min,maxZ:u.max}},{minY:C,maxY:b}=t,h=(b-C)/(a-1),H=C+h*(m-1);p.re.maxY=H,p.im.maxY=H,Object.assign(e.data,p)}function hs(e){return!!(e.info.isComplex&&e.info.isFid)}function Vm(){return{once:!0,reduce:void 0}}var Hs={zeroFillingDimension1:Yt,zeroFillingDimension2:Zt,apodizationDimension1:Pt,apodizationDimension2:Nt,phaseCorrectionTwoDimensions:Bt,baselineCorrectionTwoDimensions:Mt,digitalFilter2D:At,fftDimension1:wt,fftDimension2:It,blpDimension1:jt,blpDimension2:Rt,flpDimension1:Tt,flpDimension2:kt,symmetrizeCosyLike:Wt,shift2DX:Xt,shift2DY:Lt};var B={...Oe,...Hs};import{v4 as Gm}from"@lukeed/uuid";import{xyIntegration as Km}from"ml-spectra-processing";function re(e){let n=e?.filters?.find(t=>t.name===Oe.shiftX.id);return n?.flag?n.value.shift:0}function Qm(e,n,t){let{originalFrom:i,originalTo:s,from:o,to:a}=e;return n==="origin"?{originalFrom:o-t,originalTo:a-t,from:o,to:a}:{originalFrom:i,originalTo:s,from:i+t,to:s+t}}function Ds(e,n,t="origin"){let{x:i,re:s}=n.data,o=re(n);return e.map(a=>{let r=Qm(a,t,o),l=Km({x:i,y:s},{from:r.from,to:r.to});return{...a,id:a.id||Gm(),...r,absolute:l}})}function le(e,n,t=null){let i=0;for(let s of e)if(t?.(s)){let o=s[n];if(!o||typeof o!="number")continue;i+=Math.abs(o)}return i}var uC=[{label:"Signal",value:"signal"},{label:"Reference",value:"reference"},{label:"Solvent",value:"solvent"},{label:"Impurity",value:"impurity"},{label:"Standard",value:"standard"},{label:"P1",value:"p1"},{label:"P2",value:"p2"},{label:"P3",value:"p3"}],je=["signal"],me={signal:"signal",mixed:"mixed"};function Re(e){return je.includes(e.kind)}function Ae(e,n,t,i){return e.map(s=>({...s,...i(s)&&{[n]:s.absolute*t}}))}function Os(e,n=!1){let{values:t,options:i}=e.integrals,s=le(t,"absolute",Re),o=0;if(i?.sum){if(i.isSumConstant||n)o=s>0?i.sum/s:0;else if(t?.[0]){let a=t[0];o=(a.integral||i.sum)/a.absolute}}e.integrals.values=Ae(t,"integral",o,Re),!i?.isSumConstant&&!n&&(i.sum=le(e.integrals.values,"integral",Re))}function xs(e){e.integrals.values=Ds(e.integrals.values,e,"current"),Os(e,!0)}import{v4 as ec}from"@lukeed/uuid";function Fe(e){let{x:n}=e.data;return(n[n.length-1]-n[0])/1e4}function tc(e,n,t){for(let{x:i}of n.peaks?.values||[])if(Math.abs(e.x-i)<t)return!0;return!1}function _t(e,n,t){let{originalX:i=0,x:s}=e;return n==="origin"?{originalX:s-t,x:s}:{originalX:i,x:i+t}}function Ss(e,n,t={}){let{checkIsExisting:i=!0,shiftTarget:s="origin"}=t,o=re(n),a=Fe(n),r=[];for(let l of e){let m=_t(l,s,o);(!i||i&&!tc(l,n,a))&&r.push({...l,id:l?.id||ec(),...m})}return r}function vs(e){e.peaks.values=Ss(e.peaks.values,e,{checkIsExisting:!1,shiftTarget:"current"})}import{v4 as pe}from"@lukeed/uuid";import{xyIntegration as nc}from"ml-spectra-processing";var X=[{label:"singlet",value:"s",multiplicity:1,names:["br s","br. s"]},{label:"doublet",value:"d",multiplicity:2,names:["br d"]},{label:"triplet",value:"t",multiplicity:3,names:[]},{label:"quartet",value:"q",multiplicity:4,names:[]},{label:"quintet",value:"i",acs:"quint",multiplicity:5,names:["quint","qui","qnt","pentet","pnt","pent"]},{label:"sextet",value:"h",multiplicity:6,names:["x","sxt","sext","hexuplet","hex"]},{label:"septet",value:"p",acs:"sept",multiplicity:7,names:["sept","spt","heptet","hpt","hept"]},{label:"octet",value:"o",multiplicity:8,names:["oct"]},{label:"nonet",value:"n",multiplicity:9,names:["non"]},{label:"massive",value:"m",multiplicity:null,names:[]}];var Ut={};for(let{value:e,multiplicity:n,names:t}of X){n&&(Ut[e]=n-1);for(let i of t)n&&(Ut[i]=n-1)}var L=Ut;function Ps(e){let n=L[e];if(!n)throw new Error(`multiplicity pattern ${e} is not supported`);return we[n]}function Ie(e,n){let t=e.js,i="";if(t&&t.length>0)for(let s of t){let{multiplicity:o=""}=s;i+=n?.acsFormat?Ps(o):o}else e.delta?i="":i="m";return i}function Ns(e,n,t){for(let{from:i,to:s}of n.ranges?.values||[])if(Math.abs(e.from-i)<t&&Math.abs(e.to-s)<t)return!0}function ic(e,n,t){let{originalFrom:i,originalTo:s,from:o,to:a}=e;return n==="origin"?{originalFrom:o-t,originalTo:a-t,from:o,to:a}:{originalFrom:i,originalTo:s,from:(i||0)+t,to:(s||0)+t}}function sc(e,n,t){let{delta:i,originalDelta:s}=e;return n==="origin"?{originalDelta:i-t,delta:i}:{originalDelta:s,delta:(s||0)+t}}function oc(e){let{signals:n=[],integration:t=0,...i}=e,s=[];for(let o of n){let{multiplicity:a,...r}=o;s.push({id:pe(),js:[],multiplicity:a||Ie(o),...r})}return{id:pe(),integration:t,absolute:t||0,signals:s,...i}}function Ms(e,n,t={}){let{checkIsExisting:i=!0,shiftTarget:s="origin"}=t,{x:o,re:a}=n.data,r=re(n),l=Fe(n),m=e.map(oc);return i&&(m=m.filter(c=>i&&!Ns(c,n,l)||c.id==="new")),m.map(c=>{let g=ic(c,s,r),d=nc({x:o,y:a},{from:g.from,to:g.to}),f=c.signals.map(u=>{let{kind:p=null,id:C,peaks:b=[],...h}=u,H=b.map(y=>{let O=_t(y,s,r);return{id:y?.id||pe(),...y,...O}});return{kind:p||"signal",id:C||pe(),peaks:H,...h,...sc(u,s,r)}});return{...c,id:c.id||pe(),kind:f?.length&&f[0].kind||me.signal,...g,absolute:d,signals:f}})}var As={};F(As,{addDefaultSignal:()=>cc,checkRangeKind:()=>gc,checkSignalKinds:()=>Jt,getDiaIDs:()=>rc,getNbAtoms:()=>js,resetDiaIDs:()=>Rs,setNbAtoms:()=>lc,unlink:()=>mc});import{v4 as ac}from"@lukeed/uuid";import Te from"lodash.omit";function rc(e){return[].concat(e.diaIDs||[],e.signals?e.signals.flatMap(n=>n.diaIDs||[]):[])}function js(e,n){if(n===void 0){let t=0;if(e.signals)for(let i of e.signals)t+=i.nbAtoms||0;return t}return e.signals[n].nbAtoms||0}function lc(e,n){e.nbAtoms=js(e,n),e.nbAtoms===0&&delete e.nbAtoms}function Rs(e){e=Te(e,["diaIDs","nbAtoms"]),e.signals=e.signals.map(n=>Te(n,["diaIDs","nbAtoms"]))}function mc(e,n={}){let{unlinkType:t="both",signalIndex:i=-1}=n;switch(t){case"both":Rs(e);break;case"range":e=Te(e,["diaIDs","nbAtoms"]);break;case"signal":i!==-1&&(e.signals[i]=Te(e.signals[i],["diaIDs","nbAtoms"]));break;default:break}return e}function cc(e){e.signals.push({id:ac(),multiplicity:"m",kind:"signal",js:[],delta:(e.to+e.from)/2})}function gc(e){return e.kind===me.signal}function Jt(e,n){return!e.signals.some(t=>t.kind===void 0||!n.includes(t.kind))}function ke(e){return e.signals&&Jt(e,je)}function Fs(e,n=!1){let{values:t,options:i}=e.ranges,s=le(t,"absolute",ke),o=0;if(i?.sum){if(i.isSumConstant||n)o=s>0?i.sum/s:0;else if(t?.[0]){let a=t[0];o=(a.integration||i.sum)/a.absolute}}e.ranges.values=Ae(t,"integration",o,ke),!i?.isSumConstant&&!n&&(i.sum=le(e.ranges.values,"integration",ke))}function ws(e){e.ranges.values=Ms(e.ranges.values,e,{checkIsExisting:!1,shiftTarget:"current"}),Fs(e,!0)}import{v4 as $t}from"@lukeed/uuid";function Is(e){let{data:n,info:t}=e,{minX:i,maxX:s,minY:o,maxY:a}=t.isFid?n.re:n.rr,r=Math.abs(s-i)/1e4,l=Math.abs(a-o)/1e4;return{x:r,y:l}}function Ts(e){let n={x:0,y:0};if(e?.filters)for(let t of e.filters)t.name===B.shift2DX.id&&(n.x=t?.flag?t.value.shift:0),t.name===B.shift2DY.id&&(n.y=t?.flag?t.value.shift:0);return n}function ks(e,n,t){let i=e.x||{from:0,to:0},s=e.y||{from:0,to:0};if(!n.zones?.values)return!1;for(let{x:o,y:a}of n.zones.values)if(Math.abs(i.from-o.from)<t.x&&Math.abs(i.to-o.to)<t.x&&Math.abs(s.from-a.from)<t.y&&Math.abs(s.to-a.to)<t.y)return!0;return!1}function dc(e,n,t){let{x:i,y:s}=e;return n==="origin"?{...e,x:{...i,originalDelta:i.delta-t.x},y:{...s,originalDelta:s.delta-t.y}}:{...e,x:{...i,delta:i.originalDelta+t.x},y:{...s,delta:s.originalDelta+t.y}}}function fc(e,n,t){let{x:i,y:s}=e;return n==="origin"?{x:{...i,originalFrom:i.from-t.x,originalTo:i.to-t.x},y:{...s,originalFrom:s.from-t.y,originalTo:s.to-t.y}}:{x:{...i,from:(i?.originalFrom||0)+t.x,to:(i?.originalTo||0)+t.x},y:{...s,from:(s?.originalFrom||0)+t.y,to:(s?.originalTo||0)+t.y}}}function uc(e,n,t){let{x:i,y:s,originalX:o=0,originalY:a=0}=e;return n==="origin"?{...e,originalX:i-t.x,originalY:s-t.y}:{...e,x:o+t.x,y:a+t.y}}function Es(e,n,t={}){let{checkIsExisting:i=!0,shiftTarget:s="origin"}=t,o=Ts(n),a=Is(n),r=e;return i&&(r=e.filter(l=>!ks(l,n,a))),r.map(l=>{l.x=l.x||{from:0,to:0},l.y=l.y||{from:0,to:0};let m=l.signals.map(c=>{let{id:g,kind:d}=c,f;return c?.peaks&&(f=(c?.peaks||[]).map(u=>{let p=uc(u,s,o);return{...u,...p,id:u?.id||$t()}})),{...dc(c,s,o),peaks:f,id:g||$t(),kind:d||"signal"}});return{...l,id:l.id||$t(),...fc(l,s,o),signals:m,kind:l.kind||me.signal}})}function zs(e){e.zones.values=Es(e.zones.values,e,{checkIsExisting:!1,shiftTarget:"current"})}function qs(e){e.data=e.info.dimension===1?hn(e.originalData):Dn(e.originalData);let{originalInfo:n}=e;n&&(e.info={...n})}function Kt(e){e.info.dimension===1?(vs(e),ws(e),xs(e)):e.info.dimension===2&&zs(e)}function pc(e,n=[],t={}){let{forceReapply:i=!1,filterIndex:s}=t,o=!1;for(let a of n){let r={name:a.name,label:B[a.name].name,value:a.value},l=Bs(e,a.name),m="isDeleteAllow"in a?a.isDeleteAllow:!0;if(l){let c=B[a.name].reduce(l.value,r.value);c.once?(o||(o=!0),c.reduce!=null&&c.reduce!==void 0&&hc(e,l.id,c.reduce)):Gt(e,r,{isDeleteAllow:m,filterIndex:s})}else Gt(e,r,{isDeleteAllow:m,filterIndex:s})}if(i)Vt(e);else if(o)n.length===1&&bc(e,n[0].name)?B[n[0].name].apply(e,n[0].value):Vt(e);else for(let a of n)B[a.name].apply(e,a.value);Kt(e)}function bc(e,n){let t=e.filters.findIndex(i=>i.name===n);return e.filters.length===t+1}function Bs(e,n){return e.filters.find(t=>t.name===n)}function Vt(e,n){let t=n||e.filters;Xs(e,null,null,t)}function Xs(e,n,t,i){e.filters=e.filters.slice(0),n&&(e.filters=e.filters.map(o=>({...o,flag:o.id===n?t:o.flag}))),qs(e);let s=i||e.filters;for(let o=0;o<s.length;o++){let a=e.filters[o];if(delete a.error,a.flag)try{B[a.name].apply(e,a.value)}catch(r){e.filters[o]={...a,error:r.message}}}Kt(e)}function yc(e,n){let t=e.filters.find(i=>i.id===n);if(e.filters=e.filters.slice(0).filter(i=>n?i.id!==n:!i.isDeleteAllow),!(t&&t.flag===!1)){qs(e);for(let i=0;i<e.filters.length;i++){let s=e.filters[i];if(delete s.error,!s.flag)continue;let{name:o,value:a}=s;try{B[o].apply(e,a)}catch(r){e.filters[i]={...s,error:r.message}}}Kt(e)}}function Gt(e,n,t={}){let{filterIndex:i,isDeleteAllow:s=!0}=t,o=Cc(),a={...n,id:o,flag:!0,isDeleteAllow:s};typeof i=="number"&&i!==-1?e.filters=[...e.filters.slice(0,i+1),a,...e.filters.slice(i+1)]:e.filters.push(a)}function hc(e,n,t){let i=e.filters.findIndex(s=>s.id===n);e.filters[i]={...e.filters[i],value:t}}export*from"gyromagnetic-ratio";var Hc={cdcl3:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"ds",shift:7.26}],h2o:[{proton:"H2O",coupling:0,multiplicity:"bs",shift:1.56}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.1}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.17}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.1}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.36}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.28}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.19},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.22}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.98},{proton:"OHc",coupling:0,multiplicity:"s",shift:5.01},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.27},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.43}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.26}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.43}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.73}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.3}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.21},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.48}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.65},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.57},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.39}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.4},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.55}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.09},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.02},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.94}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.02},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.96},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.88}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.62}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.71}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.25},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.72},{proton:"OH",coupling:5,multiplicity:"s,t",shift:1.32}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.05},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.12},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.26}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.14},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.46},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.06}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.76}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.86},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.26}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.26}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.65}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.49},{proton:"OH",coupling:0,multiplicity:"s",shift:1.09}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.33}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:7},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.22},{proton:"CH",coupling:6,multiplicity:"sep",shift:4.04}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.62},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.29},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.68}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.07}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.85},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.76}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.36},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.17},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.25}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.03},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.53}]},"(cd3)2co":{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:2.05}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:2.84}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.09}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.05}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.36}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.18}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.13},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.13}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.96},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.22},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.41}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.02}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.43}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.87}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.63}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.11},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.41}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.56},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.47},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.28}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.46}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.83}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.96},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.94},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.78}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.52}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.59}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.57},{proton:"OH",coupling:5,multiplicity:"s,t",shift:3.39}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.05},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.2}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.45},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.96}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.28}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.87},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.29}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.28}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.59}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.31},{proton:"OH",coupling:0,multiplicity:"s",shift:3.12}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.43}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.1},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.9}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.58},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.35},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.76}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.13}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.79},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.63}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.32},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.5},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.5}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.45}]},dmso:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"quint",shift:2.5}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:3.33}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.91}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.09}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.07}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.37}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.11},{proton:"OHc",coupling:0,multiplicity:"s",shift:4.19}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.11},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.08}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.87},{proton:"OHc",coupling:0,multiplicity:"s",shift:6.65},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.18},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.36}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.32}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.4}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.9}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.76}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.09},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.38}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.51},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.38},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.24}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.24},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.43}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.96},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.94},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.78}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.95},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.89},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.73}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.54}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.57}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.06},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.44},{proton:"OH",coupling:5,multiplicity:"s,t",shift:4.63}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.99},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.03},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.17}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.43},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.91}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.34}],"grease^f":[],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.86},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.25}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.53}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.16},{proton:"OH",coupling:0,multiplicity:"s",shift:4.01}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.42}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.04},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.78}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.58},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.39},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.79}],silicone_greasei:[],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.76},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.6}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.3},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.18},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.25}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.93},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.43}]},c6d6:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:7.16}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:.4}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.15}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.05},{proton:"OHc",coupling:0,multiplicity:"s",shift:1.55}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.07},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.04}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:7.05},{proton:"OHc",coupling:0,multiplicity:"s",shift:4.79},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.24},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.38}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:6.15}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.4}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:2.9}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:4.27}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.11},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.26}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.46},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.34},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.11}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.12},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.33}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.6},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.57},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.05}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.63},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.36},{proton:"CH3",coupling:0,multiplicity:"s",shift:1.86}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.68}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.35}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.34}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.65},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:3.89},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.92}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.58},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:1.81},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.85}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.41}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.92},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.36}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.24}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.4}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.07}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.94}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.86},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.23}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:.95},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.67}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.53},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:6.66},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:6.98}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.29}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.4},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.57}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.11},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.02},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.13}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.4}]},cd3cn:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:1.94}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:2.13}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.08}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.37}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.16},{proton:"OHc",coupling:0,multiplicity:"s",shift:2.18}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.14},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.13}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.97},{proton:"OHc",coupling:0,multiplicity:"s",shift:5.2},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.22},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.39}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.58}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.44}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.81}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.44}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.42}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.53},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.45},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.29}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.45}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.96},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.83}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.92},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.89},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.77}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.5}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.6}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.54},{proton:"OH",coupling:5,multiplicity:"s,t",shift:2.47}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.06},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.2}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.06},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.43},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.96}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.51}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.86},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.27}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.28}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.57}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"OH",coupling:0,multiplicity:"s",shift:2.16}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.31}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.87},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.09},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.87}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.57},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.33},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.73}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.08}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.8},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.64}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.33},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.2},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.2}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.45}]},cd3od:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:3.31}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:4.87}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.99}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.15}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.03}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.33}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.4}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.15},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.2}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.92},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.21},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.4}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.9}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.45}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.78}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.49}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.18},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.49}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.61},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.58},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.35}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.35},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.52}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.31},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.92}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.97},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.99},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.86}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.65}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.66}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.19},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.6}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.01},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.09},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.24}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.12},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.5},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.01}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.59}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.88},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.29}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.9},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.64}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.34}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.34}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.5},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.92}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.53},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.44},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.85}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.1}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.87},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.71}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.32},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.16},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.16}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.05},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.58}]},d2o:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:4.79}],h2o:[],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.08}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.22}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.06}],benzene:[],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.24}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.21},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.22}],bhtb:[],chloroform:[],cyclohexane:[],"1,2-dichloroethane":[],dichloromethane:[],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.17},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.56}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.67},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.61},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.37}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.37},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.6}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.08},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.06},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.9}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.92},{proton:"CH3",coupling:0,multiplicity:"s",shift:3.01},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.85}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.71}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.75}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.17},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.65}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.14},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.24}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.19},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:3.18},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.26}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.65}],"grease^f":[],"n-hexane":[],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.61}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.34}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.4}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.9}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.17},{proton:"CH",coupling:6,multiplicity:"sep",shift:4.02}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.52},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.45},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.87}],silicone_greasei:[],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.88},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.74}],toluene:[],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.99},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.57}]}},Ws=Hc;X.sort((e,n)=>e.multiplicity!==null&&n.multiplicity!==null?e.multiplicity-n.multiplicity:Number.MAX_SAFE_INTEGER);var Qt=X.map(e=>e.value),we=X.map(e=>e.acs||e.value);var Dc=["solvent","h2o","tms"];function Ys(e,n={}){let{error:t=.025,remove:i=!1}=n;if(n.solvent){let{solvent:s}=n;s==="(cd3)2so"&&(s="dmso"),s==="meod"&&(s="cd3od");let o=Ws[s];for(let a of Dc){let r=o[a];Oc(e,r,{error:t,remove:i,name:a})}}return e}function Oc(e,n,t){let{name:i,error:s,remove:o}=t,a,r,l,m=n.length;for(;m--;)for(a=e.length;a--;)r=s+e[a].width,l=Math.abs(n[m].shift-e[a].x),l<r&&(o?e.splice(a,1):e[a].kind=i)}import{generateSpectrum as Pc}from"spectrum-generator";function Zs(e,n){return n in e}var{parse:xc,stringify:Sc}=JSON;function Ee(e,n){let{frequency:t,convertTo:i,output:s=xc(Sc(e))}=n,o=vc(i,t);for(let a of s)if(a.width=o(a.width),Zs(a,"shape")){let r=a.shape;r.fwhm&&(r.fwhm=o(r.fwhm))}return s}function vc(e,n){switch(e){case"ppm":return t=>t/n;case"hz":return t=>t*n;default:throw new Error(`Does not support convert to ${e}`)}}function ze(e,n){return Ee(e,{...n,convertTo:"ppm"})}function _s(e,n){let{frequency:t,nbPoints:i=1024,shape:s}=n;if(!t)throw new Error("frequency is mandatory");let o=ze(e,{frequency:t});return Pc(o,{generator:{...Nc(o,n),nbPoints:i,shape:s}})}function Nc(e,n){if("to"in n&&"from"in n)return{from:n.from,to:n.to};e.sort((a,r)=>a.x-r.x);let t=e[0],i=e[e.length-1],{from:s=t.x-t.width*2/n.frequency,to:o=i.x+i.width*2/n.frequency}=n;return{from:s,to:o}}import{addMissingShape as Mc}from"ml-gsd";import{getShape1D as jc}from"ml-peak-shape-generator";function $p(e,n){let t=Mc([e])[0],i=jc(t.shape).getFactor(),{from:s=t.x-e.width*i/n.frequency,to:o=t.x+e.width*i/n.frequency}=n;return _s([e],{...n,from:s,to:o})}import{v4 as P0}from"@lukeed/uuid";import{TopicMolecule as Vc}from"openchemlib-utils";import{v4 as en}from"@lukeed/uuid";import{agnes as Ic}from"ml-hclust";import{Matrix as Tc}from"ml-matrix";import{Molecule as Js}from"openchemlib/full";import{v4 as Rc}from"@lukeed/uuid";var{parse:Ac,stringify:Fc}=JSON;function qe(e,n={}){let t=n.output||Ac(Fc(e));for(let i of t)i.id=Rc();return t}var wc={h:"1H",c:"13C"};function Us(e){return Object.values(e).map(n=>wc[n.toLowerCase()])}function kc(e){if(!e.from||!e.to)throw new Error("options from and to are mandatory")}async function ce(e,n){kc(n);let{from:t,to:i,minLength:s=0,maxLength:o,predictions:a,joinDistance:r={H:.05,C:.5},includeDiagonal:l=!1}=n,m=Ec(e,{fromLabel:t,toLabel:i,minLength:s,maxLength:o}),c=e.getGroupedDiastereotopicAtomIDs()||[],g=[];for(let H of c||[])g.push({...H,pathInfo:JSON.parse(JSON.stringify(m[H.atoms[0]]))});let d=a[i],f=a[t];if(!f||!d)throw new Error("predictions are not availaible");let u={x:f,y:d},p={x:{},y:{}};for(let H in p)for(let y of u[H].joinedSignals){if(!y.diaIDs)throw new Error("Signal has not diaIDs");p[H][y.diaIDs[0]]=y}let C={};for(let H of g){let y=H.pathInfo;if(y.paths.length<1||!p.x[y.oclID])continue;let O=y.paths;for(let P of O){if(!p.y[m[P.to].oclID])continue;let x={x:y,y:m[P.to]},D=`${x.x.oclID}-${x.y.oclID}`;if(D===`${y.oclID}-${y.oclID}`||C[D])continue;let S={id:en(),z:100},v={id:en(),x:{},y:{}};for(let M in x){let N=x[M].oclID;S[M]=p[M][N].delta,v[M].delta=p[M][N].delta,v[M].diaIDs=[N],v[M].atoms=p[M][N].atoms}v.peaks=[S],C[D]=v}}l&&qc(C,{paths:m,signalsByDiaID:p});let b=Object.values(C),h=Bc(b,{joinDistance:r,from:t,to:i});return{nuclei:Us({from:t,to:i}),joinedSignals:b,signals:zc(b),zones:h}}function Ec(e,n){let{fromLabel:t,toLabel:i,minLength:s,maxLength:o}=n,a=e.diaIDs,r=e.moleculeWithH,l=e.distanceMatrix,m=Js.getAtomicNoFromLabel(t),c=Js.getAtomicNoFromLabel(i),g=[];for(let d=0;d<r.getAllAtoms();d++){let f={oclID:a[d],paths:[]};for(let u=0;u<r.getAllAtoms();u++){if(d===u||r.getAtomicNo(u)!==c||r.getAtomicNo(d)!==m)continue;let p=l[d][u];p>=s&&p<=o&&f.paths.push({from:d,to:u})}g.push(f)}return g}function zc(e){let n=[];for(let t of e)for(let i of t.x.atoms||[])for(let s of t.y.atoms||[]){let o=JSON.parse(JSON.stringify(t));o.x.atoms=[i],o.y.atoms=[s],n.push(o)}return qe(n)}function qc(e,n){let{paths:t=[],signalsByDiaID:i}=n;for(let s of t){if(s.paths.length<1)continue;let o=s.oclID;if(!i.x[o]||e[`${o}-${o}`])continue;let a={x:{},y:{}},r={z:1};for(let l of["x","y"])r[l]=i[l][o].delta,a[l].delta=i[l][o].delta,a[l].diaIDs=[o],a[l].atoms=i[l][o].atoms;a.peaks=[r],e[`${s.oclID}-${s.oclID}`]=a}}function Bc(e,n){if(e.length<1)return[];let{joinDistance:t,from:i,to:s}=n,o=new Tc(e.map(u=>[u.x.delta,u.y.delta])),a=o.minColumn(0),r=o.maxColumn(0),l=o.minColumn(1),m=o.maxColumn(1);o.mulColumn(0,1/(r-a)),o.mulColumn(1,1/(m-l));let c=Math.sqrt((t[i]/(r-a))**2+(t[s]/(m-l))**2),g=Ic(o.to2DArray(),{method:"centroid"}),d=$s([g],c),f=[];for(let u of d){let p=[];u.isLeaf&&p.push(e[u.index]);for(let C of u.children)for(let b of C.indices())p.push(e[b]);f.push({id:en(),...Xc(p,{joinDistance:t,from:i,to:s}),signals:p})}return f}function Xc(e,n){let{joinDistance:t,from:i,to:s}=n,o=Number.MAX_SAFE_INTEGER,a=Number.MAX_SAFE_INTEGER,r=Number.MIN_SAFE_INTEGER,l=Number.MIN_SAFE_INTEGER;for(let m of e)m.x.delta<o&&(o=m.x.delta),m.x.delta>r&&(r=m.x.delta),m.y.delta<a&&(a=m.y.delta),m.y.delta>l&&(l=m.y.delta);return{x:{from:o-t[i],to:r+t[i]},y:{from:a-t[s],to:l+t[s]}}}function $s(e,n){let t=e.length;for(let i=0;i<e.length;i++){let s=e[i];s.height>n&&(e.push(...s.children),e.splice(i--,1))}return e.length<t?$s(e,n):e}async function Vs(e,n){let{minLength:t=2,maxLength:i=3,joinDistance:s={H:.05,C:.5},includeDiagonal:o=!0}=n;return ce(e,{...n,from:"H",to:"H",minLength:t,maxLength:i,joinDistance:s,includeDiagonal:o})}import{v4 as _c}from"@lukeed/uuid";import{v4 as Wc}from"@lukeed/uuid";function Be(e,n={}){let{nucleus:t="1H",frequency:i=400}=n,{tolerance:s=Lc(t)/i}=n,o=0,{js:a=[],multiplicity:r}=e;if(a.length>0)for(let l of a){let{coupling:m,multiplicity:c="d"}=l;o+=L[c]*m/i}else r==="m"?o=16/i:(r==="b"||r==="br s")&&(o=7/i);return o=s+o/2,{from:e.delta-o,to:e.delta+o}}function Lc(e){switch(e.toUpperCase()){case"1H":return 1.5;case"13C":return 3;default:return 2}}function Yc(e){for(let n of e)if(!n.nbAtoms)throw new Error("nbAtoms is mandatory")}function Gs(e,n={}){Yc(e);let{tolerance:t=.05,frequency:i=400}=n,s=e.map(r=>({original:r}));s.forEach(r=>{let l=Be(r.original,{frequency:i,tolerance:t});r.from=l.from,r.to=l.to}),s=s.sort((r,l)=>r.from-l.from);let o=[],a={};for(let r of s)a.from===void 0||r.from>a.to?(a={id:Wc(),from:r.from,to:r.to,integration:r.original.nbAtoms,signals:[r.original]},o.push(a)):(a.integration+=r.original.nbAtoms,r.to>a.to&&(a.to=r.to),a.signals.push(r.original));return o}function Ks(e,n){async function t(i){let s=await fetch(n,{headers:{accept:"application/json","content-type":"application/json"},method:"POST",body:JSON.stringify({molfile:i.toMolfile({version:3})})});if(s.status!==200){let a=await s.text();throw new Error(`${s.statusText}: ${a}`)}let o=(await s.json()).data;return{nucleus:o.nucleus,joinedSignals:o.joinedSignals??[],signals:o.signals??[],ranges:o.ranges??[]}}return Object.defineProperty(t,"name",{value:`default${e[0].toUpperCase()}${e.slice(1)}Predictor`}),t}var Qs=Ks("proton","https://nmr-prediction.service.zakodium.com/v1/predict/proton"),eo=Ks("carbon","https://nmr-prediction.service.zakodium.com/v1/predict/carbon");async function Xe(e,n,t){if(typeof t=="function"){let s=await t(e.idCode);if(s)return s}let i=await n(e);return typeof t=="function"&&await t(e.idCode,i),i}function to(e,n,t){let{maxSphereSize:i,atomLabel:s}=t,o=[];for(let a=0;a<e.length;a++){let r=e[a];if(s&&r.atomLabel!==s)continue;let l,m=null;for(let f=i;f>=0;f--)if(n[f]?.[r.hoses[f]]){l=n[f][r.hoses[f]],m=f;break}let{delta:c,statistics:g}=Zc(l),d={diaIDs:[r.idCode],delta:c,atoms:[a],nbAtoms:1,level:m};g&&(d.statistics=g),o.push(d)}return o}function Zc(e){let n=null;return typeof e=="number"?(n=e,{delta:n}):e?Array.isArray(e)?(n=e[0],{delta:n}):(n=e.median,{delta:n,statistics:e}):{delta:null}}function Uc(e){if(!e.atoms)throw new Error("There is not atoms");if(!e.diaIDs)throw new Error("There is not diaIDs");if(!e.nbAtoms)throw new Error("There is not nbAtoms")}async function no(e,n={}){let{database:t,predictor:i=eo,cache:s}=n;if(e.molecule.getAllAtoms()===0)return{nucleus:"13C",joinedSignals:[],signals:[],ranges:[]};if(!t)return Xe(e,i,s);let o=t.length-1,{maxSphereSize:a=o}=n;a>o&&(a=o);let r=e.hoseCodes,l=e.diaIDsAndInfo.map((d,f)=>({...d,hoses:r[f]})),m=to(l,t,{maxSphereSize:a,atomLabel:"C"}),c=Jc(m),g=$c(c);return{nucleus:"13C",joinedSignals:g,signals:c,ranges:Gs(g)}}function Jc(e){let n=[];for(let t of e){let{nbAtoms:i,atoms:s,delta:o,diaIDs:a,statistics:r}=t,l={id:_c(),delta:o??NaN,atoms:s,diaIDs:a,multiplicity:"s",nbAtoms:i,statistics:r,js:[]};n.push(l)}return n}function $c(e){let n={};for(let t of e){Uc(t);let i=t.diaIDs[0];n[i]?(n[i].nbAtoms+=t.nbAtoms,n[i].atoms.push(...t.atoms)):n[i]=JSON.parse(JSON.stringify(t))}return qe(Object.values(n))}async function io(e,n){let{minLength:t=2,maxLength:i=3,joinDistance:s={H:.05,C:.5}}=n;return ce(e,{...n,from:"H",to:"C",minLength:t,maxLength:i,joinDistance:s})}async function so(e,n){let{minLength:t=1,maxLength:i=1,joinDistance:s={H:.05,C:.5}}=n;return ce(e,{...n,from:"H",to:"C",minLength:t,maxLength:i,joinDistance:s})}async function oo(e,n={}){if(e.molecule.getAllAtoms()===0)return{nucleus:"1H",joinedSignals:[],signals:[],ranges:[]};let{predictor:t=Qs,cache:i}=n;return Xe(e,t,i)}function tn(e,n){if(e in n)return!0;let t="hsqc"in n||"hmbc"in n;return e==="C"?t:e==="H"?t||"cosy"in n:!1}var Gc={cosy:{predictor:Vs,required:["H"],message:"Proton prediction is missing so COSY could not be generated."},hsqc:{predictor:so,required:["H","C"],message:"Carbon and / or proton prediction is missing so HSQC could not be generated."},hmbc:{predictor:io,required:["H","C"],message:"Carbon and / or proton prediction is missing so HMBC could not be generated."}};async function _(e,n={}){let{logger:t,joinDistance:i={H:.05,C:.5},predictOptions:s={H:{},C:{},hsqc:{},hmbc:{},cosy:{}}}=n,o=new Vc(e),a=tn("H",s)?await oo(o,{...s?.H}):void 0,r=tn("C",s)?await no(o,s?.C):void 0,l={},m=o.diaIDs,c={};ao(a,m)&&(c.H=a,"H"in s&&(l.proton=a)),ao(r,m)&&(c.C=r,"C"in s&&(l.carbon=r));for(let g in s){if(g==="H"||g==="C")continue;let{predictor:d,required:f,message:u}=Gc[g];f.every(p=>p in c)?l[g]=await d(o,{predictions:c,joinDistance:i,...s[g]}):t&&t.warn(u)}return{diaIDs:o.diaIDs,hoses:o.hoseCodes,distanceMatrix:o.distanceMatrix,moleculeWithHydrogens:o.moleculeWithH,groupedDiaIDs:o.getGroupedDiastereotopicAtomIDs()||[],molfile:o.toMolfile(),molfileWithH:o.toMolfileWithH(),spectra:l}}function ao(e,n=[]){if(!e||e.ranges.length===0)return!1;let{signals:t}=e;for(let i of t)if(!i.diaIDs?.every(o=>n.includes(o)))return!1;return!0}import{generateSpectrum2D as Kc}from"spectrum-generator";function ro(e,n={}){let{from:t=-1,to:i=12,nbPoints:s=512,factor:o=3}=n,{width:a=.02}=n,r=e.reduce((l,{x:m,y:c})=>(l.x.push(m.delta),l.y.push(c.delta),l.z.push(1e6),l),{x:[],y:[],z:[]});return a=Le(a),Kc(Qc(r),{generator:{from:Le(t),to:Le(i),nbPoints:Le(s)},peaks:{width:a,factor:o}})}function Le(e){return typeof e!="object"?{x:e,y:e}:{...e}}function Qc(e){let n=JSON.parse(JSON.stringify(e));for(let t=0;t<n.x.length;t++)for(let i=t+1;i<n.x.length;i++)n.x[t]===n.x[i]&&n.y[t]===n.y[i]&&(n.z[t]+=n.z[i],n.x.splice(i,1),n.y.splice(i,1),n.z.splice(i,1),i--);return n}import{xRescale as C0,xIsMonotonic as p0,xSequentialFillFromTo as b0}from"ml-spectra-processing";import{Matrix as n0}from"ml-matrix";import{Matrix as nn}from"ml-matrix";import e0 from"ml-simple-clustering";function U(e){let{couplingConstants:n,connectivity:t}=e,i=nn.checkMatrix(n),s=t?nn.checkMatrix(t):t0(i),{levels:o=new Array(s.rows).fill(2),clusters:a=e0(s.to2DArray(),{out:"indexes"})}=e;return{...e,levels:o,clusters:a,connectivity:s,couplingConstants:i}}function t0(e){let n=nn.ones(e.rows,e.rows);for(let t=0;t<e.rows;t++)for(let i=t;i<e.columns;i++)e.get(t,i)===0&&(n.set(t,i,0),n.set(i,t,0));return n}function i0(e){for(let n of e){if(!n.js)throw new Error("there is not js");if(!n.atoms)throw new Error("there is not atoms");for(let t of n.js)if(!t.atoms)throw new Error("there is not atoms")}}function J(e){i0(e);let n=e.length,t=new Array(n),i=n0.zeros(n,n),s={};for(let o=0;o<n;o++){t[o]=e[o].delta;let a=e[o].atoms[0];s[a]=o}for(let o=0;o<n;o++){let{atoms:a,js:r}=e[o],l=a[0];for(let m of r){let{coupling:c,atoms:g}=m,d=g[0];i.set(s[l],s[d],c),i.set(s[d],s[l],c)}}return U({couplingConstants:i,chemicalShifts:t})}import{generateSpectrum as c0}from"spectrum-generator";import a0 from"binary-search";import{Matrix as r0,EVD as l0}from"ml-matrix";import{SparseMatrix as W}from"ml-sparse-matrix";import{SparseMatrix as s0}from"ml-sparse-matrix";function lo(e){let n=(e-1)/2,t=new Array(e),i=new Array(e);for(let m=0;m<e;m++)t[m]=e-1-m-n,i[m]=Math.sqrt(n*(n+1)-t[m]*(t[m]+1));let s=sn(i,1,e,e);for(let m=0;m<e;m++)i[m]=Math.sqrt(n*(n+1)-t[m]*(t[m]-1));let o=sn(i,-1,e,e),a=s.clone().add(o).mul(.5),r=o.clone().mul(-1).add(s).mul(-.5),l=sn(t,0,e,e);return{x:a,y:r,z:l,m:o,p:s}}function sn(e,n,t,i){let s=new s0(t,i,{initialCapacity:20});for(let o=0;o<e.length;o++)o-n>=0&&o-n<t&&o<i&&s.set(o-n,o,e[o]);return s}var o0=lo(2);function be(e){return e===2?o0:lo(e)}var We=.01;function $(e,n={}){let{lineWidth:t=1,maxClusterSize:i=8,frequency:s=400}=n,o=U(e),a=o.chemicalShifts.slice();for(let m=0;m<a.length;m++)a[m]=a[m]*s;let r=o.levels,l=[];for(let m of o.clusters){let c=m.map(C=>C<0?-C-1:C),g=1,d=0,f=[],u=[];if(m.length>i){let C=0;for(;m[C++]<0;);C=m[C-1],f.push(-a[C]);for(let b=0;b<m.length;b++)if(m[b]<0){let h=o.couplingConstants.get(C,c[b])/2,H=f.length;for(let y=0;y<H;y++)f.push(f[y]+h),f[y]-=h}f.sort((b,h)=>b-h),d=f.length,g=1;for(let b=0;b<d;b++)u.push(1)}else{let C=m0(a,o.couplingConstants,r,o.connectivity,c),b=C.rows,h=new l0(C),H=h.eigenvectorMatrix,y=h.realEigenvalues,O=new W(b,b),P=m.length;g=0;for(let N=0;N<P;N++){let R=be(r[c[N]]),A=1;for(let T=0;T<N;T++)A*=r[c[T]];let j=W.eye(A);A=1;for(let T=N+1;T<P;T++)A*=r[c[T]];let w=W.eye(A),I=j.kroneckerProduct(R.m).kroneckerProduct(w);m[N]>=0?(O.add(I.mul(m[N]+1)),g++):O.add(I.mul(m[N]))}let x=r0.zeros(b,b);O.forEachNonZero((N,R,A)=>{if(A>0)for(let j=0;j<H.columns;j++){let w=H.get(R,j);w!==0&&x.set(N,j,x.get(N,j)+w)}return A});let D=x.clone();O.forEachNonZero((N,R,A)=>{if(A<0)for(let j=0;j<H.columns;j++){let w=H.get(R,j);w!==0&&D.set(N,j,D.get(N,j)+w)}return A});let S=H.transpose();x=S.mmul(x);let v=new W(x.to2DArray(),{threshold:We});mo(v,We),D=S.mmul(D);let M=new W(D.to2DArray(),{threshold:We});M.forEachNonZero((N,R,A)=>A),mo(M,We),M.forEachNonZero((N,R,A)=>{let j=x.get(N,R);j=Math.min(Math.abs(j),Math.abs(A)),j*=j,d+=j;let w=y[N]-y[R],I=a0(f,w,(T,Y)=>T-Y);I<0?(f.splice(-1-I,0,w),u.splice(-1-I,0,j)):u[I]+=j})}let p=f.length;if(p>0){g/=d;let C=t/64,b=f[0],h=u[0],H=1;for(let y=1;y<p;y++)Math.abs(f[y]-b/H)<C?(h+=u[y],b+=f[y],H++):(l.push({x:-b/H/s,y:h*g}),b=f[y],h=u[y],H=1);l.push({x:-b/H/s,y:h*g})}}return l.filter(m=>m.x<1e3)}function mo(e,n){e.forEachNonZero((t,i,s)=>Math.abs(s)<=n?0:s)}function m0(e,n,t,i,s){let o=1;for(let r of s)o*=t[r];let a=new W(o,o);for(let r=0;r<s.length;r++){let l=s[r],m=be(t[l]),c=1;for(let p=0;p<r;p++)c*=t[s[p]];let g=W.eye(c);c=1;for(let p=r+1;p<s.length;p++)c*=t[s[p]];let d=W.eye(c),f=e[l],u=g.kroneckerProduct(m.z).kroneckerProduct(d);a.add(u.mul(f));for(let p=0;p<s.length;p++){let C=s[p];if(i.get(l,C)===1){let b=be(t[C]),h=1;for(let P=0;P<p;P++)h*=t[s[P]];let H=W.eye(h);h=1;for(let P=p+1;P<s.length;P++)h*=t[s[P]];let y=W.eye(h),O=g.kroneckerProduct(m.x).kroneckerProduct(d).mmul(H.kroneckerProduct(b.x).kroneckerProduct(y));O.add(g.kroneckerProduct(m.y).kroneckerProduct(d).mul(-1).mmul(H.kroneckerProduct(b.y).kroneckerProduct(y))),O.add(g.kroneckerProduct(m.z).kroneckerProduct(d).mmul(H.kroneckerProduct(b.z).kroneckerProduct(y))),a.add(O.mul(n.get(l,C)/2))}}}return a}function co(e,n={}){let{lineWidth:t=1,frequency:i=400,from:s=0,to:o=10,nbPoints:a=1024,shape:r={kind:"gaussian"}}=n,l=U(e),m=t/i,c=$(l,n);return c0(c,{generator:{from:s,to:o,nbPoints:a},peakOptions:{shape:r,width:m}})}import{agnes as g0}from"ml-hclust";import{Matrix as d0}from"ml-matrix";function V(e,n={}){let t=U(e),{chemicalShifts:i,couplingConstants:s,connectivity:o}=t,{frequency:a=400,maxClusterSize:r=8}=n,l=f0(i,s,a),m=g0(l,{method:"single",isDistanceMatrix:!0}),c=[],g=i.length;on(m,c,{maxClusterSize:r,force:!1,nSpins:g,connectivity:o});let d=u0(c,r),f=d.length,u=new Array(f);for(let p=0;p<f;p++){u[p]=[];for(let C=0;C<g;C++){let b=d[p][C];b!==0&&u[p].push(b<0?-(C+1):C)}}return u}function on(e,n,t){let{maxClusterSize:i,force:s,nSpins:o,connectivity:a}=t;if(!s&&e.size<=i)n.push(go(e.indices(),o));else for(let r of e.children)if(r.size<=i){let l=go(r.indices(),o),m=0;for(let c=0;c<o;c++)if(l[c]===1){for(let g=0;g<o;g++)a.get(c,g)===1&&l[g]===0&&(l[g]=-1,m++);m++}m<=i?n.push(l):r.index<0?on(r,n,{maxClusterSize:i,force:!0,nSpins:o,connectivity:a}):(l[r.index]=2,n.push(l))}else on(r,n,{maxClusterSize:i,force:!1,nSpins:o,connectivity:a})}function f0(e,n,t){let i=n.rows,s=n.columns,o=d0.zeros(i,i);for(let a=0;a<i;a++)for(let r=a;r<s;r++){let l=n.get(a,r);if(e[a]-e[r]!==0){let m=1-Math.abs(l/((e[a]-e[r])*t));o.set(a,r,m),o.set(r,a,m)}else a===r||l!==0||(o.set(a,r,1),o.set(r,a,1))}return o.to2DArray()}function u0(e,n){for(let t=e.length-1;t>=0;t--){let i=e[t],s=i.length,o=0;for(;o<s&&i[o++]!==-1;);if(!(o>=s))for(let a=e.length-1;a>=t+1;a--){let r=e[a],l=0,m=0;for(let c=0;c<s;c++)i[c]*r[c]===-1&&m++,(i[c]!==0||r[c]!==0)&&l++;if(m>0&&l<=n){for(let c=0;c<s;c++)r[c]===1?i[c]=1:r[c]===-1&&i[c]!==1&&(i[c]=-1);e.splice(a,1)}}}return e}function go(e,n){let t=new Int16Array(n);for(let i of e)t[i]=1;return t}function y0(e){for(let n of e){if(!n.js)throw new Error("There is not js");if(!n.atoms)throw new Error("There is not atoms");for(let t of n.js)if(!t.atoms)throw new Error("There is not atoms")}}function Ye(e,n={}){y0(e);let{frequency:t=400,shape:i={kind:"gaussian"},from:s=0,to:o=10,lineWidth:a=1,nbPoints:r=16*1024,maxValue:l=1e8,maxClusterSize:m=8}=n;if(e.length===0)return{x:b0({from:s,to:o,size:r}),y:new Float64Array(r)};let c=J(e);c.clusters=V(c,{frequency:t,maxClusterSize:m});let g=co(c,{frequency:t,from:s,to:o,nbPoints:r,lineWidth:a,maxClusterSize:m,shape:i});return l&&p0(g.y)===0&&(g.y=C0(g.y,{max:l})),g}import{getGyromagneticRatio as fo}from"gyromagnetic-ratio";function an(e,n){let{nucleus:t,frequency:i}=n,s=fo(e),o=fo(t);if(!o||!s)throw new Error(`${e} or ${t} is not supported`);return i*s/o}async function w2(e,n={}){let{logger:t,simulation:i={oneD:{},twoD:{}},prediction:s={}}=n,{spectra:o}=await _(e,{logger:t,...s}),a={proton:{from:0,to:14},carbon:{from:0,to:200},nbPoints:65536,frequency:400,lineWidth:1,...i.oneD||{}},r={from:{x:a.proton.from,y:a.carbon.from},to:{x:a.proton.to,y:a.carbon.to},nbPoints:{x:1024,y:1024},...i.twoD||{}};!("frequency"in i)&&t&&t.warn("Frequency is settled to 400 MHz");let{frequency:l=400}=i,m=[];for(let c in o)switch(c){case"carbon":case"proton":{m.push(D0(o[c],{nbPoints:a.nbPoints,lineWidth:a.lineWidth,...a[c],experiment:c,frequency:l}));break}case"cosy":case"hsqc":case"hmbc":{m.push(h0(o[c],{...r,experiment:c,frequency:l}));break}default:break}return{spectra:m,molecules:[{molfile:e.toMolfile()}]}}function h0(e,n){let{signals:t,zones:i,nuclei:s}=e,{frequency:o,experiment:a}=n,r=H0(s),l=uo(s,o);return{data:{rr:{...ro(t,{...n,width:r,factor:3}),noise:.01}},info:{nucleus:s,originFrequency:l,baseFrequency:l,pulseSequence:a,experiment:"2d"},zones:{values:i}}}function H0(e){return e[0]===e[1]?.02:{x:.02,y:.2133}}function D0(e,n){let{frequency:t=400,experiment:i}=n,{signals:s,nucleus:o}=e,a=uo(o,t),{x:r,y:l}=Ye(s,{...n,frequency:a});return{data:{x:Array.from(r),re:Array.from(l),im:null},info:{nucleus:e.nucleus,dimension:1,isComplex:!1,originFrequency:a,baseFrequency:a,pulseSequence:"prediction",experiment:i,isFt:!0},ranges:{values:e.ranges}}}function uo(e,n){return typeof e=="string"?an(e,{nucleus:"1H",frequency:n}):e[0]===e[1]?`${n},${n}`:`${n},${an(e[1],{nucleus:e[0],frequency:n})}`}import bo from"ml-tree-set";function Co(e){let{restrictionByCS:n,predictions:t,targets:i,useIntegrationRestriction:s}=e,{tolerance:o,chemicalShiftRestriction:a}=n,r=Math.abs(o),l={};for(let m in t){let c=t[m];if(c.error&&(c.error=Math.abs(c.error)),l[m]=[],i)for(let g in i){let d=i[g],{nbAtoms:f}=c,{integration:u}=d;if(s&&u>0?f-u<1:!0)if(!a||typeof c.delta>"u")l[m].push(g);else{let C=r;c.error&&(C=Math.max(C,c.error));let b=d.signals&&d.signals.length>0?d.signals[0].delta:(d.to+d.from)/2;Math.abs(c.delta-b-r)<4*r&&l[m].push(g)}}l[m].push("*")}return l}function po(e,n){let{useIntegrationRestriction:t,diaIDPeerPossibleAssignment:i,nbAllowedUnAssigned:s,restrictionByCS:o,predictions:a,targets:r}=n,{useChemicalShiftScore:l}=o,m=0,c=e.length,g={},d=[];for(let C=0;C<e.length;C++){let b=e[C];b&&b!=="*"&&(d.push(C),g[b]||(g[b]=[]),g[b].push(i[C])),b==="*"&&m++}if(m>s)return 0;let f=Object.keys(g);if(f.length===0)return 0;if(t)for(let C of f){let b=g[C],h=0;for(let y of b){let O=a[y];h+=O.allHydrogens}let{integration:H}=r[C];if(h-H>=.5)return 0}let u=l?O0(e,n):1,p=m/c;return u-p}function O0(e,n){let{tolerance:t}=n.restrictionByCS,{diaIDPeerPossibleAssignment:i,predictions:s,targets:o}=n,a=0,r=0;for(let l=0;l<e.length;l++){let m=e[l];if(m&&m!=="*"){r++;let c=i[l],g=s[c],d=o[m],f=t;if(g.error&&(f=Math.max(g.error,t)),typeof g.delta>"u")a+=1;else{let u=d.signals&&d.signals.length>0?d.signals[0].delta:(d.to+d.from)/2,p=Math.abs(g.delta-u);p<f?a+=1:(p=Math.abs(p-f),a+=-.25/f*p+1)}}}return r>0&&(a/=r),a}function rn(e,n,t,i){let{nSources:s,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,lowerBoundScore:g,nbAllowedUnAssigned:d,possibleAssignmentMap:f,useIntegrationRestriction:u,diaIDPeerPossibleAssignment:p}=e;if(Date.now()-r>a)return i;let C=p[n],b=f[C];for(let h of b){t[n]=h;let H=po(t,{useIntegrationRestriction:u,diaIDPeerPossibleAssignment:p,nbAllowedUnAssigned:d,restrictionByCS:o,predictions:c,targets:m});if(H===0){h==="*"&&(t[n]=null);continue}n===s-1&&H>=g?x0(i,{predictions:c,partial:t,score:H,maxSolutions:l}):n<s-1&&rn({nSources:s,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,lowerBoundScore:g,nbAllowedUnAssigned:d,possibleAssignmentMap:f,useIntegrationRestriction:u,diaIDPeerPossibleAssignment:p},n+1,JSON.parse(JSON.stringify(t)),i)}}function x0(e,n){let{score:t,maxSolutions:i,partial:s,predictions:o}=n;e.nSolutions++;let a={assignment:JSON.parse(JSON.stringify(s)),score:t/S0(s,o)};e.nSolutions>=i?a.score>e.solutions.last().score&&(e.solutions.pollLast(),e.solutions.add(a)):(e.solutions.add(a),e.nSolutions++)}function S0(e,n){let t=Object.keys(n).length,i=new Set(e),s=t-i.size;return s>0?2*s:1}var yo=(e,n)=>n.score-e.score;async function Ze(e){let{restrictionByCS:n={},useIntegrationRestriction:t,timeout:i,minScore:s,nbAllowedUnAssigned:o,maxSolutions:a,targets:r,joinedSignals:l}=e,{tolerance:m=1,useChemicalShiftScore:c=!1,chemicalShiftRestriction:g=!0}=n,d={solutions:new bo(yo),nSolutions:0},f=l.length,u={};for(let y of l){let O=y.diaIDs[0],P=y.atoms[0];u[O]={...y,diaIDIndex:P,allHydrogens:y.nbAtoms}}let p=Co({restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:g},useIntegrationRestriction:t,predictions:u,targets:r}),C=Object.keys(p),b=v0(f);d={solutions:new bo(yo),nSolutions:0};let h=Date.now();rn({nSources:f,restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:g},timeout:i,timeStart:h,targets:r,predictions:u,maxSolutions:a,lowerBoundScore:s,nbAllowedUnAssigned:o,possibleAssignmentMap:p,diaIDPeerPossibleAssignment:C,useIntegrationRestriction:t},0,b,d);let H=[];for(let y of d.solutions.elements){let{assignment:O,score:P}=y,x=JSON.parse(JSON.stringify(r));for(let D=0;D<O.length;D++){let S=x[O[D]];S.diaIDs||(S.diaIDs=[]),O[D]&&S.diaIDs.push(C[D])}H.push({score:P,assignment:Object.values(x)})}return H}function v0(e,n=null){let t=new Array(e);for(let i=0;i<e;i++)t[i]=n;return t}function N0(e){for(let n of e){if(!n.atoms)throw new Error("signal has not atoms property");if(!n.diaIDs)throw new Error("signal has not diaIDs property");if(!n.nbAtoms)throw new Error("signal has not nbAtoms property")}}function M0(e){for(let n of e)if(n.integration===void 0)throw new Error("ranges has not integration property")}async function n3(e,n,t={}){let{restrictionByCS:i,minScore:s=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:r=6e3,predictionOptions:l={}}=t;if(!n)throw new Error("It is needed a OCL molecule instance to assign");let{spectra:m}=await _(n,{predictOptions:{H:l}}),c=m.proton?.joinedSignals||[];M0(e),N0(c);let g={};for(let d of e){let{id:f=P0()}=d;g[f]=JSON.parse(JSON.stringify(d))}return Ze({restrictionByCS:i,timeout:r,minScore:s,nbAllowedUnAssigned:a,maxSolutions:o,targets:g,joinedSignals:c,useIntegrationRestriction:!0})}import{v4 as j0}from"@lukeed/uuid";function R0(e){for(let n of e){if(!n.atoms)throw new Error("signal has not atoms property");if(!n.diaIDs)throw new Error("signal has not diaIDs property");if(!n.nbAtoms)throw new Error("signal has not nbAtoms property")}}function A0(e){for(let n of e)n.integration===void 0&&(n.integration=0);return e}async function m3(e,n,t={}){let{restrictionByCS:i={},minScore:s=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:r=6e3,predictionOptions:l={}}=t,{spectra:m}=await _(n,{predictOptions:{C:l}}),c=m.carbon?.joinedSignals||[];R0(c);let g=A0(e),d={};for(let f of g){let{id:u=j0()}=f;d[u]=JSON.parse(JSON.stringify(f))}return Ze({restrictionByCS:i,timeout:r,minScore:s,nbAllowedUnAssigned:a,maxSolutions:o,targets:d,joinedSignals:c,useIntegrationRestriction:!1})}import{ensureHeterotopicChiralBonds as Q0}from"openchemlib-utils";import xo from"ml-tree-set";import{getConnectivityMatrix as X0}from"openchemlib-utils";import{getCorrelationDelta as F0}from"nmr-correlation";function ho(e,n){let{restrictionByCS:t,predictions:i,targets:s}=n,{tolerance:o,chemicalShiftRestriction:a}=t,r=Object.keys(i);for(let l of r){let m=o[l],c=i[l],g=s[l];e[l]||(e[l]={});for(let d in c){let f=c[d];if(e[l][d]=[],g)for(let u in g){let p=g[u],{nbAtoms:C,protonsCount:b}=f,{integration:h,protonsCount:H}=p;if(h?l==="H"?C-h<1:H.length>0?H.some(O=>b===O):!0:!0)if(!a||typeof f.delta>"u")e[l][d].push(u);else{let O=F0(p);if(O===void 0)throw new Error("Correlation has not delta");Math.abs(f.delta-O-m)<4*m&&e[l][d].push(u)}}e[l][d].push("*")}}return e}import{getCorrelationDelta as I0}from"nmr-correlation";function w0(e,n,t){let i=e[0],{H:s=[]}=n[i].attachment,o=[{targetIDs:[i],attachments:new Set(s)}];for(let a=1;a<e.length;a++){let r=e[a],l=n[r],{H:m=[]}=l.attachment,c=!0;for(let g of o)if(m.some(f=>g.attachments.has(f))){c=!1,g.targetIDs.push(r);for(let f of m)g.attachments.add(f);break}c&&o.push({targetIDs:[r],attachments:new Set(m)})}return o.map(a=>({atomType:"C",targetIDs:a.targetIDs,integration:t?Array.from(a.attachments).reduce((r,l)=>t[l].integration+r,0):0}))}var Ho=w0;function Do(e,n){let{diaIDPeerPossibleAssignment:t,infoByAtomTypes:i,restrictionByCS:s,predictions:o,targets:a,correlations:r}=n,{tolerance:l,useChemicalShiftScore:m}=s,c=0,g=0,d={},f={},u=Object.keys(e);for(let x of u){let D=0,{nbAllowedUnAssigned:S}=i[x],v={},M=e[x]||[];d[x]=v,f[x]=[],g+=M.length;for(let N=0;N<M.length;N++){let R=M[N];R&&R!=="*"&&(f[x].push(N),v[R]||(v[R]=[]),v[R].push(t[x][N])),R==="*"&&D++}if(D>S)return 0;c+=D}let p={};for(let x in d)p[x]=Object.keys(d[x]);let C=Object.values(p);if(C.reduce((x,D)=>D.length===0?x+1:x,0)===C.length)return 0;let b=k0.bind({},o),h=[];for(let x in e)if(x==="C"&&p[x].length>0)h.push(...Ho(p[x],a[x],r));else for(let D of p[x])h.push({atomType:x,targetIDs:[D],integration:a.H[D].integration});for(let x of h){let{integration:D,atomType:S}=x;if(D===void 0||isNaN(D))continue;let v=0;for(let M of x.targetIDs){let N=d[S][M];for(let R of N){let{prediction:A,atomType:j}=b(R);S===j&&(v+=A.allHydrogens)}}if(v-D>=5)return 0}let H=1,y=1;if(m){y=0,H=0;for(let x of Object.keys(e)){let D=e[x],S=a[x];for(let v=0;v<D.length;v++){let M=D[v];if(M&&M!=="*"){H++;let N=t[x][v],R=o[x][N],A=S[M],j=l[x];if(typeof R.delta>"u")y+=1;else{let w=I0(A);if(w===void 0)throw new Error("correlation has not delta");let I=Math.abs(R.delta-w);I<j?y+=1:(I=Math.abs(I-j),y+=-.25/j*I+1)}}}}H>0&&(y/=H)}let O=0;if(E0(p)>1){let x={},D=[];for(let v of Object.keys(f))D=D.concat(f[v].map(M=>({index:M,atomType:v})));for(let v=0;v<D.length;v++){let{atomType:M,index:N}=D[v],R=o[M][t[M][N]];for(let A=v+1;A<D.length;A++){let{atomType:j,index:w}=D[A],I=o[j][t[j][w]],Y=R.pathLength[I.diaIDIndex]<5,fe=e[M][N],ue=e[j][w];if(!fe||!ue)continue;let gt=fe>ue?`${ue} ${fe}`:`${fe} ${ue}`,bn=T0({from:{targetID:fe,atomType:M},to:{targetID:ue,atomType:j}},a),yn=Y?bn?1:0:bn?0:1;x[gt]=x[gt]?Math.max(x[gt],yn):yn}}let S=0;for(let v in x)S+=x[v];O=S/(D.length*(D.length-1)/2)}let P=c/g;return y===0?O-P:O===0?y-P:(y+O)/2-P}function T0(e,n){let{from:t,to:i}=e;if(t.targetID===i.targetID)return!0;let s=n[t.atomType][t.targetID],o=n[i.atomType][i.targetID];for(let a of o.link)for(let r of s.link)if(r.signal.id===a.signal.id)return!0;return!1}function k0(e,n){let t=Object.keys(e);for(let i of t){let s=e[i];if(!s)throw new Error(`prediction by ${i}`);if(s[n])return{atomType:i,prediction:s[n]}}throw new Error(`There is not prediction for ${n}`)}function E0(e){let n=0;for(let t in e)n+=e[t].length;return n}function ln(e,n,t,i){let{currentAtomTypes:s,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,correlations:g,lowerBoundScore:d,possibleAssignmentMap:f,diaIDPeerPossibleAssignment:u}=e;if(Date.now()-r>a)return i;for(let p of s){let{currentIndex:C,nSources:b}=n[p];if(C>=b-1&&t[p][C]!==null)continue;let h=u[p][C],H=f[p][h];for(let y of H){t[p][C]=y;let O=Do(t,{diaIDPeerPossibleAssignment:u,infoByAtomTypes:n,restrictionByCS:o,predictions:c,correlations:g,targets:m});if(O!==0)if(q0(s,n)&&O>=d)z0(i,{predictions:c,partial:t,score:O,maxSolutions:l});else{let P=JSON.parse(JSON.stringify(n));P[p].currentIndex+=1,ln({currentAtomTypes:s,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,correlations:g,lowerBoundScore:d,possibleAssignmentMap:f,diaIDPeerPossibleAssignment:u},P,JSON.parse(JSON.stringify(t)),i)}}}}function z0(e,n){let{score:t,maxSolutions:i,partial:s,predictions:o}=n,a={assignment:JSON.parse(JSON.stringify(s)),score:t/B0(s,o)};e.nSolutions>=i?a.score>e.solutions.last().score&&(e.solutions.pollLast(),e.solutions.add(a)):(e.solutions.add(a),e.nSolutions++)}function q0(e,n){let t=!0;for(let i of e){let{currentIndex:s,nSources:o}=n[i];t=t&&s>=o-1}return t}function B0(e,n){let t=0;for(let i in n){let s=Object.keys(n[i]).length,o=new Set(e[i]);t+=s-o.size}return t>0?2*t:1}function G(e){return"ranges"in e}function Oo(e,n){for(let t=0;t<n.length;t++){let i=n[t],s=G(i)?i.ranges:i.zones;for(let o=0;o<s.length;o++){let a=s[o].signals||[];for(let r=0;r<a.length;r++)if(e===a[r].id)return{spectrumIndex:t,signalIndex:r,elementIndex:o}}}throw new Error(`There is not a signal with ${e} ID`)}var So=(e,n)=>n.score-e.score;function L0(e){let n=["nbAtoms","diaIDs","atoms"];for(let t of e)for(let i of n)if(!t[i])throw new Error(`property ${i} does not exist`)}var W0={C:(e,n)=>e.getAllHydrogens(n),H:()=>1};async function vo(e){let{spectra:n,molecule:t,restrictionByCS:i,timeout:s,minScore:o,nbAllowedUnAssigned:a={},maxSolutions:r,correlations:l,assignmentOrder:m,predictionOptions:c,predictions:g={},targets:d}=e,f=o,u={solutions:new xo(So),nSolutions:0},p=X0(t,{pathLength:!0}),C={},b={},h={},H={};for(let y of m){for(let x of y){let D={};D[x]=c[x];let S=g[x],v=await U0({molecule:t,predictedSignals:S,options:D,atomType:x});L0(v),b[x]||(b[x]={});let M=0;for(let N of v){let R=N.diaIDs[0],A=N.atoms[0],j=W0[x](t,A);M+=N.nbAtoms*j,b[x][R]={...N,diaIDIndex:A,allHydrogens:N.nbAtoms*j,protonsCount:j,pathLength:p[A]}}for(let N in b[x])b[x][N].allHydrogens*=100/M;C[x]={nSources:v.length,currentIndex:0,nbAllowedUnAssigned:a[x]||0}}h=ho(h,{restrictionByCS:i,predictions:b,targets:d}),H={};for(let x in h)H[x]=Object.keys(h[x]);let O=Z0(u,C,y);u={solutions:new xo(So),nSolutions:0};let P=Date.now();for(let x of O)ln({currentAtomTypes:y,restrictionByCS:i,timeout:s,timeStart:P,targets:d,predictions:b,correlations:l,maxSolutions:r,lowerBoundScore:f,possibleAssignmentMap:h,diaIDPeerPossibleAssignment:H},C,x,u)}return Y0({store:u,spectra:n,diaIDPeerPossibleAssignment:H,targets:d})}function Y0(e){let{store:n,spectra:t,diaIDPeerPossibleAssignment:i,targets:s}=e,{solutions:o}=n,a={},r=Object.keys(s);for(let m of r){let c=s[m];for(let g in c){let d=c[g];for(let f of d.link){let u=f.signal.id;a[u]||(a[f.signal.id]=Oo(u,t))}}}let l=[];for(let m of o.elements){let c=JSON.parse(JSON.stringify(t)),{assignment:g,score:d}=m,f=Object.keys(g);for(let u of f){let p=s[u],C=g[u];for(let b=0;b<C.length;b++){let h=C[b];if(h==="*"||!h)continue;let H=p[h],y=i[u][b];for(let O of H.link){let{spectrumIndex:P,elementIndex:x,signalIndex:D}=a[O.signal.id],S=c[P];if(G(S)){let{ranges:v}=S,N=v[x].signals[D];if(N.diaIDs||(N.diaIDs=[]),N.diaIDs.includes(y))continue;N.diaIDs.push(y)}else{let v=O.axis,M=S.zones[x].signals[D];if(M[v].diaIDs||(M[v].diaIDs=[]),M[v].diaIDs?.includes(y))continue;M[v].diaIDs?.push(y)}}}}l.push({score:d,assignment:c})}return l}function Z0(e,n,t){return e.nSolutions>0?e.solutions.elements.map(i=>{let s=i.assignment;for(let o of t)s[o]=Po(n[o].nSources);return s}):_0(n,t)}function _0(e,n){let t={},i=Object.keys(e);for(let s of i){let o=n.includes(s)?null:"*";t[s]=Po(e[s].nSources,o)}return[t]}function Po(e,n=null){let t=new Array(e);for(let i=0;i<e;i++)t[i]=n;return t}async function U0(e){let{molecule:n,predictedSignals:t,options:i,atomType:s}=e;if(t)return t;let{spectra:o}=await _(n,{predictOptions:i});return o[s==="C"?"carbon":"proton"]?.joinedSignals||[]}import{v4 as No}from"@lukeed/uuid";function Mo(e=[]){let n=JSON.parse(JSON.stringify(e)),t=[];for(let i of n){if(!("info"in i))throw new Error("each spectrum should contain info properties with nucleus information");let{info:s,id:o}=i;if(G(i)){let a=_e(i.ranges);t.push({id:o,info:s,ranges:a})}else{let a=_e(i.zones);t.push({id:o,info:s,zones:a})}}return t}function J0(e){for(let n of e){if(!n.id)throw new Error("A range/zone has not an ID");for(let t of n.signals||[])if(!t.id)throw new Error("A signal has not an ID")}}function _e(e){for(let n of e){n.id||(n.id=No());for(let t of n.signals||[])t.id||(t.id=No())}return J0(e),e}import{buildCorrelationData as V0}from"nmr-correlation";function jo(e=[]){let n=JSON.parse(JSON.stringify(e)),t=[];for(let i of n){let{id:s,info:o}=i;if(G(i)){let a=$0({id:s,info:o,ranges:i.ranges});t.push({id:s,info:o,ranges:{values:a}})}else t.push({id:s,info:o,zones:{values:i.zones}})}return t}function $0(e){if(e.info.nucleus!=="1H")return e.ranges;let n=e.ranges.reduce((t,i)=>i.integration?t+i.integration:t,0);for(let t of e.ranges)if(t.integration&&(t.integration*=100/n,t.signals)){let i=t.signals.reduce((s,o)=>o.integration?s+o.integration:s,0);for(let s of t.signals)s.integration?s.integration*=t.integration/i:s.integration=t.integration}return e.ranges}function Ro(e,n){let{H:t=[]}=e.attachment,i=0;for(let s of t){let o=n[s];i+=Number(o.link[0].signal.integration)}return i}function Ao(e,n={}){let{tolerance:t={C:.25,H:.05}}=n,i=jo(e),{values:s}=V0(i,{tolerance:t}),o={};for(let a of s){if(a.pseudo)continue;let{id:r,atomType:l}=a;o[l]||(o[l]={}),o[l][r]=a,l==="H"?o[l][r].integration=a.link[0].signal.integration:o[l][r].integration=Ro(a,s)}return{targets:o,correlations:s}}function G0(e,n=[]){let t=K0(e),{hasHSQC:i,types:s}=t;if(n.length>0)return{assignmentOrder:n,experimentTypes:t};let o=[];return i?o.push(["C"],["H"]):o.push(s.filter(a=>a==="H"||a==="C")),{assignmentOrder:o,experimentTypes:t}}var Fo=G0;function K0(e){let n=[];for(let t of e){let i=t.experimentType;i==="1d"&&(i=`${t.atomType.toUpperCase()}`),n.includes(i)||n.push(i);for(let s of t.link)i=s.experimentType,i==="1d"&&(i=`${s.atomType[0].toUpperCase()}`),n.includes(i)||n.push(i)}return{types:n,hasProton:n.includes("H"),hasCarbon:n.includes("C"),hasHSQC:n.includes("hsqc")}}async function Q3(e,n={}){let{restrictionByCS:t={},justAssign:i,minScore:s=.01,maxSolutions:o=10,nbAllowedUnAssigned:a,timeout:r=6e3,predictionOptions:l={},predictions:m={},correlation:c={}}=n,{tolerance:g={H:.2,C:1},useChemicalShiftScore:d=!1,chemicalShiftRestriction:f=!0}=t,u=e.molecule;if(!u)throw new Error("It is needed a molecule to assign");u.addImplicitHydrogens(),Q0(u);let p=Mo(e.spectra),{targets:C,correlations:b}=Ao(p,c),{assignmentOrder:h}=Fo(b,i);return await vo({restrictionByCS:{tolerance:g,useChemicalShiftScore:d,chemicalShiftRestriction:f},spectra:p,molecule:u,timeout:r,minScore:s,maxSolutions:o,assignmentOrder:h,nbAllowedUnAssigned:a,correlations:b,targets:C,predictionOptions:l,predictions:m})}import{isAnyArray as og}from"is-any-array";import q from"numeral";import{xSum as eg}from"ml-spectra-processing";function wo(e,n){let t=e.reduce((i,s)=>{if(isNaN(L[s]))throw new Error(`pattern ${s} is not in ${Object.keys(L).join(" ")}`);return i+L[s]},0);if(!Qt[t])throw new Error(`The joined pattern from ${e.join(",")} doesn't exist`);return n?.acsFormat?we[t]:Qt[t]}var mn=(e,n)=>e.localeCompare(n),tg=(e,n)=>mn(e.diaIDs.sort(mn).join(" "),n.diaIDs.sort(mn).join(" ")),To=(e,n,t)=>Math.abs(e.coupling-n.coupling)<t,ng=(e,n,t)=>tg(e,n)===0&&To(e,n,t);function Je(e,n={}){let{tolerance:t=.05,ignoreDiaIDs:i=!1,acsFormat:s=!1}=n;return!e.js||e.js.length<2?e:i?(sg(e),Io(e,To,{tolerance:t,acsFormat:s})):(ig(e),Io(e,ng,{tolerance:t,acsFormat:s}))}function Io(e,n,t){let{tolerance:i,acsFormat:s}=t;e.js.sort((r,l)=>l.coupling-r.coupling);let o=[e.js[0]],a=[o];for(let r=1;r<e.js.length;r++){let l=e.js[r];n(o[o.length-1],l,i)?o.push(l):(o=[l],a.push(o))}e.js=[];for(let r of a){let l="";try{l=wo(r.filter(p=>p.multiplicity).map(p=>p.multiplicity),{acsFormat:s})}catch{e.js.push(...r);continue}let m=eg(r.map(p=>p.coupling))/r.length,c=Ue(r.filter(p=>p.atoms).map(p=>p.atoms).flat()),g=Ue(r.filter(p=>p.assignment).map(p=>p.assignment).flat()).join(" "),d=Ue(r.filter(p=>p.diaIDs).map(p=>p.diaIDs).flat()),f=Ue(r.map(p=>p.pathLength)),u={coupling:m,multiplicity:l};d.length===1&&(u.diaIDs=d),f.length===1&&f[0]&&(u.pathLength=f[0]),g.length>0&&(u.assignment=g),c.length>0&&(u.atoms=c),e.js.push(u)}return e}function Ue(e){let n=new Set;for(let t of e)n.add(t);return Array.from(n)}function ig(e){if(!e.js)throw new Error("there is not js");for(let n of e.js)if(!n.diaIDs)throw new Error("there is not diaIDs")}function sg(e){if(!e.js)throw new Error("there is not js")}var ag={h:{nucleus:"1H",deltaFormat:"0.00",couplingFormat:"0.0",observedFrequency:400},c:{nucleus:"13C",deltaFormat:"0.0",couplingFormat:"0.0",observedFrequency:100},f:{nucleus:"19F",deltaFormat:"0.00",couplingFormat:"0.0",observedFrequency:400}};function g4(e,n={}){n.nucleus||(n.nucleus="1H");let t=n.nucleus.toLowerCase().replace(/[0-9]/g,"");n={...ag[t],ascending:!1,format:"IMJA",...n},e=JSON.parse(JSON.stringify(e)),n.ascending===!0&&e.sort((o,a)=>{let r=Math.min(o.from,o.to),l=Math.min(a.from,a.to);return r-l});let s=rg(e,n);return s.length>0&&(s+="."),s}function rg(e,n){let t=lg(n);t.length===0&&(t="\u03B4 ");let i=[];for(let s of e)Eo(s.kind,n.filter)||mg(s,i,n);return i.length>0?t+i.join(", "):""}function lg(e){let n=[],t=`${fg(e.nucleus)} NMR`;return e.solvent&&n.push(dg(e.solvent)),e.observedFrequency&&n.push(`${q(e.observedFrequency*1).format("0")} MHz`),n.length>0?t+=` (${n.join(", ")}): \u03B4 `:t+=": \u03B4 ",t}function mg(e,n,t){let i="",s=[],o=[e.from,e.to];if(e.signals&&(e.signals=e.signals.filter(a=>!Eo(a.kind,t.filter))),e.signals&&e.signals.length>0){let a=e.signals;if(a.length>1){t.ascending===!0&&a.sort((m,c)=>m.delta-c.delta);let r=q(Math.max(...o)),l=q(Math.min(...o));if(i+=`${l.format(t.deltaFormat)}-${r.format(t.deltaFormat)}`,i+=` (${ko(e,t)}`,a.some(m=>m.multiplicity||m.js&&m.js.length>0))for(let m of a){s=[],m.delta!==void 0&&(i=ug(i),i+=q(m.delta).format(t.deltaFormat));let c={from:Number.MIN_SAFE_INTEGER,to:Number.MAX_SAFE_INTEGER};$e(c,m,s,t),s.length>0&&(i+=` (${s.join(", ")})`)}i+=")"}else if(s=[],a[0].delta!==void 0)i+=q(a[0].delta).format(t.deltaFormat),$e(e,a[0],s,t),s.length>0&&(i+=` (${s.join(", ")})`);else{let r=q(Math.max(...o)),l=q(Math.min(...o));i+=`${l.format(t.deltaFormat)}-${r.format(t.deltaFormat)}`,$e(e,a[0],s,t),s.length>0&&(i+=` (${s})`)}}else{let a=q(Math.max(...o)),r=q(Math.min(...o));i+=`${r.format(t.deltaFormat)}-${a.format(t.deltaFormat)}`,$e(e,{},s,t),s.length>0&&(i+=` (${s.join(", ")})`)}n.push(i)}function ko(e,n){let t="";if(e.pubIntegral)t=String(e.pubIntegral);else if(e.integration){let{nucleus:i}=n;t=q(e.integration).format("0")+i[i.length-1]}return t}function cg(e,n,t){let i=ko(e,t);i.length>0&&n.push(i)}function gg(e,n){let t=e.multiplicity;if(!t){let i=Je(e,{acsFormat:!0,tolerance:.05,ignoreDiaIDs:!0});t=Ie(i)}t.length>0&&n.push(t)}function $e(e,n,t,i){for(let s of i.format)switch(s.toUpperCase()){case"I":cg(e,t,i);break;case"M":gg(n,t);break;case"A":bg(n,t);break;case"J":pg(n,t,i);break;default:throw new Error(`Unknow format letter: ${s}`)}}function dg(e){return e.replace(/(?<num>[0-9]+)/g,"<sub>$<num></sub>")}function fg(e){return e.replace(/(?<num>[0-9]+)/g,"<sup>$<num></sup>")}function ug(e){return e.length>0&&!/ $/.exec(e)&&!/\($/.exec(e)&&(e+=", "),e}function Cg(e){return e=e.replace(/(?<num>[0-9]+)/g,"<sub>$<num></sub>"),e=e.replace(/"(?<i>[^"]*)"/g,"<i>$<i></i>"),e}function pg(e,n,t){if(og(e.js)&&e.js.length>0){e.js.sort((s,o)=>o.coupling-s.coupling);let i=[];for(let s of e.js)s.coupling!==void 0&&i.push(q(s.coupling).format(t.couplingFormat));i.length>0&&n.push(`<i>J</i> = ${i.join(", ")} Hz`)}}function bg(e,n){e.assignment&&n.push(Cg(e.assignment))}function Eo(e="",n=!0){return e=e.toLowerCase(),!!(n&&(e==="impurity"||e==="solvent"))}import{xSequentialFillFromTo as Hg}from"ml-spectra-processing";import{SpectrumGenerator as Dg}from"spectrum-generator";function ge(e){let n=JSON.parse(JSON.stringify(e)),t=e.reduce((i,s)=>{let{atoms:o=[]}=s;return Math.max(...o)>i?Math.max(...o):i},0)+1;return e.forEach((i,s)=>{let{js:o=[],atoms:a=[t++]}=i,{newCouplings:r,tempSignals:l}=yg(o,a,t+e.length);l.length>0&&n.push(...l),n[s].js=r,n[s].atoms=a}),n.sort((i,s)=>i.delta-s.delta)}function yg(e,n,t){let i=[];return{newCouplings:e.reduce((o,a)=>{let{atoms:r=[],multiplicity:l,coupling:m}=a;if(r.length===0)if(m&&l){let c=[],g=L[l];for(let d=0;d<g;d++)t++,c.push({coupling:m,atoms:[t]}),i.push(hg(m,[t],n));o.push(...c)}else o.push(a);return o},[]),tempSignals:i}}function hg(e,n,t){return{delta:1e5,atoms:n,js:[{coupling:e,atoms:t}]}}function zo(e,n={}){let t=ge(e);return Ye(t,n)}function Og(e){for(let n of e)if(!n.signals)throw new Error("range has not signals")}var xg=(e="")=>{switch(e.toUpperCase()){case"13C":return{from:-5,to:206};default:return{from:-.5,to:10.5}}};function O4(e,n={}){Og(e);let{frequency:t=400,lineWidth:i=1,nbPoints:s=16*1024,shape:o={kind:"gaussian"}}=n,a=(g,d)=>{for(let f=0;f<s;f++)g[f]+=d[f]},{from:r,to:l}=Pg(e,n),m={to:l,from:r,nbPoints:s,shape:o,lineWidth:i,frequency:t},c=new Float64Array(s);for(let g of e){let{integration:d,signals:f=[]}=g,{multiplicity:u=""}=g;if(u==="m"&&f.length<1){let{from:C,to:b}=g;f.push({delta:(C+b)/2,multiplicity:"m"})}let p=new Float64Array(s);for(let C of f){let{multiplicity:b}=C,h=b==="m"||b==="b"||b==="br s"?Sg([C],m).y:zo([C],m).y;qo(h,[C]),a(p,h)}g.integration&&qo(p,f,{integration:d}),a(c,p)}return{x:Hg({from:r,to:l,size:s}),y:c}}function Sg(e,n={}){let{lineWidth:t,frequency:i}=n,s=new Dg(n),o=t*3/i;for(let a of e){let{multiplicity:r,delta:l,integration:m=1}=a;if(r==="b"||r==="br s")s.addPeak({x:l,y:m,width:o});else{let c=vg(l,{lineWidth:t,frequency:i});s.addPeaks(c)}}return s.getSpectrum()}function vg(e,n){let{frequency:t,lineWidth:i,intensities:s=[1,2,5,4,5,7,5,4,5,2,1]}=n,o=i/t,a=o*1.5,r=[],l=e-a*s.length/2;for(let m=0;m<s.length;m++)r.push({x:l+a*m,y:s[m],width:o});return r}function qo(e,n,t={}){let{integration:i=n.reduce((o,a)=>{let{integration:r=1}=a;return o+r},0)}=t,s=e.reduce((o,a)=>o+a,0);if(s!==0){let o=i/s*1e6;for(let a=0;a<e.length;a++)e[a]*=o}}function Pg(e,n){let{from:t,to:i}=xg(n.nucleus),s=Number.MAX_SAFE_INTEGER,o=Number.MIN_SAFE_INTEGER;for(let l of e)for(let m of l.signals||[])s>m.delta&&(s=m.delta),o<m.delta&&(o=m.delta);let{from:a=Math.min(s-.5,t),to:r=Math.max(o+.5,i)}=n;return{from:a,to:r}}function S4(e){let n=[],t=[];t.push("Assignment","From","To","Integration"),t.push("Delta","Multiplicity");for(let i=1;i<10;i++)t.push(`J Multiplicity ${i}`,`J Coupling ${i}`);n.push(t.join("	"));for(let i of e){let s=[];if(s.push(i.assignment||""),s.push(i.from),s.push(i.to),s.push(i.integration||""),i.signals)for(let o of i.signals){let a=s.slice(0);if(a.push(o.delta),a.push(o.multiplicity||""),o.js)for(let r of o.js)a.push(r.multiplicity||""),a.push(r.coupling);n.push(a.join("	"))}else n.push(s.join("	"))}return n.join(`
+`)}import{v4 as Ig}from"@lukeed/uuid";import{levenbergMarquardt as Tg}from"ml-levenberg-marquardt";import{getShape1D as kg}from"ml-peak-shape-generator";import{xMinMaxValues as Eg}from"ml-spectra-processing";import Ng from"ml-direct";function Bo(e,n,t){let{minValues:i,maxValues:s,directOptions:o={}}=t,a=Mg(e,n),r=Ng(a,i,s,o),{optima:l}=r;return{error:r.minFunctionValue,iterations:r.iterations,parameterValues:l[0]}}function Mg(e,n){let{x:t,y:i}=e,s=t.length;return o=>{let a=n(o),r=0;for(let l=0;l<s;l++)r+=(i[l]-a(t[l]))**2;return r}}import{getShape1D as jg}from"ml-peak-shape-generator";import{xyFindClosestPoint as Rg}from"ml-spectra-processing";var ye={delta:{init:e=>e.signal.delta,min:e=>e.signal.delta-e.shape.fwhm*2,max:e=>e.signal.delta+e.shape.fwhm*2,gradientDifference:()=>.002},intensity:{init:e=>e.signal.intensity||1,min:()=>0,max:()=>1.5,gradientDifference:()=>.001},fwhm:{init:e=>e.shape.fwhm,min:e=>e.shape.fwhm*.25,max:e=>e.shape.fwhm*4,gradientDifference:e=>e.shape.fwhm*.002},mu:{init:e=>e.shape.mu||.5,min:()=>0,max:()=>1,gradientDifference:()=>.01},coupling:{init:e=>e.jCoupling.coupling,min:e=>e.jCoupling.coupling*.8,max:e=>e.jCoupling.coupling*1.2,gradientDifference:()=>.01}};function de(e,n){let{frequency:t,maxClusterSize:i=1}=n,s=ge(e),o=J(s);o.clusters=V(o,{frequency:t,maxClusterSize:i});let a=$(o,n).filter(l=>l.x<1e3),r=a.reduce((l,m)=>m.y>l?m.y:l,Number.MIN_SAFE_INTEGER);for(let l of a)l.y/=r;return a}var Xo=["init","min","max","gradientDifference"];function Lo(e,n,t,i){let s=0,o=[],{shape:a={kind:"gaussian"},baseline:r=t.min,lineWidth:l=1,frequency:m}=i,c=Ag({signals:n,data:e,shiftValue:r,frequency:m,range:t.range});for(let g of c){let{shape:d={...a}}=g;d.fwhm||(d.fwhm=l),d.fwhm/=m;let f=jg(d),u=["delta","intensity",...f.getParameters()],p={min:[],max:[],init:[],gradientDifference:[]};for(let y of u)for(let O of Xo)p[O].push(Fg({signal:g,frequency:m,parameter:y,property:O,minMaxY:t,shapeFct:f}));for(let y of g.js||[])for(let O of Xo){let P="coupling",x=i?.parameters?.[P]?.[O];if(x)if(typeof x=="number")p[O].push(he(x,P,O,t,m,i.baseline));else{let S=x({jCoupling:y});p[O].push(he(S,P,O,t,m,i.baseline))}if(!ye[P])throw new Error(`No default parameter for ${P}`);let D=ye[P][O];p[O].push(D({jCoupling:y}))}let C=s,b=C+u.length-1,h=b+1,H=h+g.js.length-1;s+=H-C+1,o.push({shape:d,shapeFct:f,signal:g,parameters:u,propertiesValues:p,fromIndex:C,toIndex:b,fromIndexCoupling:h,toIndexCoupling:H})}return o}function Ag(e){let{signals:n,data:t,frequency:i,shiftValue:s,range:o}=e,a=r=>{let l=de([r],{frequency:i,maxClusterSize:1}),m=l.reduce((g,d)=>d.y>g.y?d:g,l[0]),{y:c}=Rg(t,m.x);return c};return n.map(r=>{let{intensity:l=a(r)}=r;return{...r,js:r.js||[],intensity:(l-s)/o}})}function Fg(e){let{signal:n,frequency:t,parameter:i,property:s,minMaxY:o,shapeFct:a}=e,r=n?.parameters?.[i]?.[s];if(r)return he(r,i,s,o,t,e.baseline);let l=e?.parameters?.[i]?.[s];if(l){if(typeof l=="number")return he(l,i,s,o,t,e.baseline);{let c=l(n);return he(c,i,s,o,t,e.baseline)}}if(!ye[i])throw new Error(`No default parameter for ${i}`);let m=ye[i][s];return m({signal:n,shape:a})}function he(e,n,t,i,s,o){return n==="intensity"?t==="gradientDifference"?e:o!==void 0?(e-o)/i.range:(e-i.min)/i.range:n==="fwhm"?e/s:e}var wg={maxClusterSize:1};function Wo(e,n){let t={...wg,...n};return function(s){let o=[];for(let a of e){let r=s[a.fromIndex],l=s[a.fromIndex+1];for(let g=2;g<a.parameters.length;g++)a.shapeFct[a.parameters[g]]=s[a.fromIndex+g];let m=a.signal.js;for(let g=0;g<m.length;g++)m[g].coupling=s[a.fromIndexCoupling+g];let c=de([{delta:r,js:m}],t);o.push(...c.map(g=>({intensity:l,shape:a.shapeFct,...g})))}return a=>{let r=0;for(let l of o){let{x:m,y:c,intensity:g,shape:d}=l;r+=c*g*d.fct(a-m)}return r}}}var zg={damping:1.5,maxIterations:100,errorTolerance:1e-8},qg={iterations:25};function n6(e,n,t){let{optimization:i={},simulation:s,...o}=t,a=Eg(e.y),r={...a,range:a.max-a.min},l=Lo(e,n,r,{frequency:s.frequency,...o}),{baseline:m=r.min}=t,c=new Float64Array(e.y.length);for(let S=0;S<e.y.length;S++)c[S]=(e.y[S]-m)/r.range;let g=l[l.length-1].toIndexCoupling+1,d=new Float64Array(g),f=new Float64Array(g),u=new Float64Array(g),p=new Float64Array(g),C=0;for(let S of l){for(let v=0;v<S.parameters.length;v++)d[C]=S.propertiesValues.min[v],f[C]=S.propertiesValues.max[v],u[C]=S.propertiesValues.init[v],p[C++]=S.propertiesValues.gradientDifference[v];for(let v=S.parameters.length;v<S.parameters.length+S.signal.js.length;v++)d[C]=S.propertiesValues.min[v],f[C]=S.propertiesValues.max[v],u[C]=S.propertiesValues.init[v],p[C++]=S.propertiesValues.gradientDifference[v]}let b=Wo(l,s),{kind:h,options:H}=i,[y,O]=h==="direct"?[Bo,qg]:[Tg,zg],x=y({x:e.x,y:c},b,{minValues:d,maxValues:f,initialValues:u,gradientDifference:p,...O,...H}).parameterValues,D=[];for(let S of l){let{fromIndexCoupling:v}=S,M=S.signal.js.map((w,I)=>(w.coupling=x[v+I],w)),N=x[S.fromIndex],R=de([{delta:N,js:M}],s),A=x[S.fromIndex+1]*r.range+m,j=[];for(let{x:w,y:I}of R){let T={id:Ig(),x:w,y:A*I,width:0,shape:{...S.shape}};for(let Y=2;Y<S.parameters.length;Y++)T.shape[S.parameters[Y]]=x[S.fromIndex+Y];T.shape.fwhm*=s.frequency,T.width=kg(T.shape).fwhmToWidth(T.shape.fwhm),j.push(T)}D.push({delta:N,js:M,shape:{...j[0].shape},intensity:A,peaks:j})}return D}import{v4 as Bg}from"@lukeed/uuid";import{xMean as Xg}from"ml-spectra-processing";var Yo=(e,n)=>e.localeCompare(n),Lg=(e,n)=>{let t=`${e.diaIDs.join(" ")}${e.pathLength}`,i=`${n.diaIDs.join(" ")}${n.pathLength}`;return Yo(t,i)};function Wg(e){for(let n of e){if(!n.js)throw new Error("there is not js");if(!n.diaIDs)throw new Error("there is not diaIDs");for(let t of n.js){if(!t.diaIDs)throw new Error("there is not diaIDs");if(!t.pathLength)throw new Error("there is not pathLength")}}}function r6(e,n={}){Wg(e);let{joinCouplings:t={}}=n,{tolerance:i,ignoreDiaIDs:s}=t,o=JSON.parse(JSON.stringify(e)),a={};for(let l of o){l.js=l.js.sort(Lg);let c=`${l.diaIDs.join(" ")} ${l.js.map(g=>`${g.diaIDs.join(" ")} ${g.pathLength}`).sort(Yo).join(" ")}`;a[c]||(a[c]=[]),a[c].push(l)}let r=[];return Object.values(a).forEach(l=>{let m=[];for(let u=0;u<l[0].js.length;u++){let p=l[0].js[u];m.push({diaIDs:p.diaIDs,pathLength:p.pathLength,multiplicity:p.multiplicity,coupling:Xg(l.map(C=>C.js[u].coupling))})}let c=0,g=0;for(let{delta:u,nbAtoms:p}of l){if(typeof u!="number")return;c+=u,g+=p||0}let d={id:Bg(),nbAtoms:g,delta:c/l.length,diaIDs:l[0].diaIDs,atoms:l.map(u=>u.atoms||[]).flat(),js:m},f=l.map(u=>u.assignment).filter(u=>u).join(" ");f.length>0&&(d.assignment=f),r.push(d)}),r=r.map(l=>{let m=Je(l,{tolerance:i,ignoreDiaIDs:s});return m.js&&(m.multiplicity=m.js.length>0?m.js.map(c=>c.multiplicity).join(""):"s"),m}).sort((l,m)=>l.delta-m.delta),r}import{xSequentialFillFromTo as Yg}from"ml-spectra-processing";var Zg=Math.PI*2;function u6(e,n){let{lb:t=1,from:i=0,to:s=10,nbPoints:o=1024,frequency:a=400,maxClusterSize:r=8}=n,l=J(e);l.clusters=V(l,{frequency:a,maxClusterSize:r});let m=$(l,{frequency:a}),c=new Float64Array(o),g=new Float64Array(o),d=Math.abs(s-i),f=o/(d*a),u=Yg({size:o,from:0,to:f});for(let b of m){let{x:h,y:H}=b,y=h*a*Zg;for(let O=0;O<o;O++)c[O]+=H*Math.cos(y*u[O]),g[O]+=H*Math.sin(y*u[O])}let{windowData:p,...C}=Z({re:c,im:g},{pointsToShift:0,compose:{length:o,shapes:[{start:0,shape:{kind:"exponential",options:{dw:f/(o-1),lb:t}}}]}});return C}function Zo(e){return e.getAllAtoms()<1}import{Molecule as _g}from"openchemlib/full";function h6(e){return e?.match(/V[23]0/)?!Zo(_g.fromMolfile(e)):!1}var Ve=[];for(let{label:e,value:n,names:t}of X)Ve.push(e,n,...t);Ve=Ve.sort((e,n)=>n.length-e.length);function Ge(e){if(e=e.replace(/broad/g,""),e=e.replace(/br\.?/g,""),/^\s*$/.exec(e))return[];let n=new RegExp(Ve.join("|"),"g"),t=e.match(n);return t?t.map(i=>i.trim()):[e]}function Ke(e){let n=/ *(?<before>[^(]*?) *\( *(?<inside>.*?) *\) *(?<after>.*?) */.exec(e);return n?n.groups:{before:e,inside:"",after:""}}function Qe(e,n={}){let{nucleus:t,frequency:i,logger:s}=n,o=Ke(e);if(!o.before)return;let a=/.*?(?<from>-?[0-9.]+)-?(?<to>-?[0-9.]*).*/.exec(o.before);if(!a?.groups)return;let r=a.groups.to!=="",l=Number(a.groups.from),m=r?Number(a.groups.to):l,c=o.inside.split(/ *, */),g={delta:NaN,js:[]},d={from:l,to:m,signals:[g]},f=c.filter(b=>b.match(/^[0-9]+\s*H$/));f.length===1&&(d.integration=Number(f[0].replace("H","")));let u=c.filter(b=>b.match(/^([br ]*)\.*\s*[a-zA-Z]+\.*$/));if(u.length===1){let b=u[0];b==="m"?r?(g.delta=(l+m)/2,g.multiplicity=b):(g.delta=l,g.multiplicity=b):r||(g.delta=l,g.multiplicity=b)}else r?(g.delta=(l+m)/2,g.multiplicity="s"):(g.delta=l,g.multiplicity="s");let p=c.filter(b=>b.match(/(Hz|J|^[0-9.]+$)/)).map(b=>Number(b.replace(/J[0-9.]*\s*=/,"J =").replace(/[^0-9.]/g,""))),C=Ge(g.multiplicity||"");if(C.length===p.length)for(let b=0;b<C.length;b++)g.js?g.js.push({coupling:p[b],multiplicity:C[b]}):s.error(`A range has not couplings: ${e}`);if(d.from===d.to&&(d={...d,...Be(g,{nucleus:t,frequency:i})}),isNaN(d.from)||isNaN(d.to)){s.error(`A range could not be parsed: ${e}`);return}return d}function R6(e,n={}){let{logger:t}=n,i={info:{dimension:1},ranges:[],acsString:e,normalized:e.replace(/\.\s*$/,"").replace(/[\r\n\t]/g," ").replace(/[;:]/g,",").replace(/\}/g,")").replace(/\{/g,"(").replace(/[\u2011\u2012\u2013\u2014\u2015\u2212]/g,"-")};return $g(i),Ug(i,n),t?.info(`Found: ${i.ranges.length} ranges`),i}function Ug(e,n={}){let{logger:t}=n;for(let i of e.parts)if(i.toLowerCase().includes("nmr"))Jg(e,i);else{e.info.frequency||(e.info.frequency=400,t?.warn("Frequency not defined, assuming 400 MHz")),e.info.nucleus||(e.info.nucleus="1H",t?.warn("Nucleus not defined, assuming 1H"));let s=Qe(i,{...e.info,logger:t});s&&e.ranges.push(s)}}function Jg(e,n){let t=Ke(n),i=t.before.replace(/[ -]*nmr[ -]*/i,"").replace(/[ -]/g,"");if(/^[0-9]+[A-Z][a-z]?$/.exec(i)&&(e.info.nucleus=i),/^[A-Z][a-z]?[0-9]+$/.exec(i)&&(e.info.nucleus=i.replace(/^([A-Z][a-z]?)([0-9]+)$/,"$2$1")),t.inside){let s=t.inside.split(/[,]/),o=s.filter(r=>/[0-9]{2}/.exec(r));if(o.length){let r=o[0].replace(/[^0-9]/g,"");r.length>1&&(e.info.frequency=Number(r))}let a=s.filter(r=>!r.match(/[0-9]{2}/));a.length&&(e.info.solvent=a[0])}}function $g(e){let n=[],t=0;for(let a=0;a<e.normalized.length;a++)",;)".includes(e.normalized[a])&&(n.push(e.normalized.slice(t,a+1)),t=a+1);n.push(e.normalized.slice(t));let i=[],s="",o=0;for(let a of n)s+=a,o+=(a.match(/\(/g)||[]).length,o-=(a.match(/\)/g)||[]).length,o===0&&(i.push(s),s="");s&&i.push(s),i=i.filter(a=>!a.match(/^[,; ]*$/));for(let a=0;a<i.length;a++)i[a]=i[a].replace(/ *[,;]+$/,"").replace(/  +/g," ").trim();e.parts=i}import{gyromagneticRatio as _o}from"gyromagnetic-ratio";function I6(e){if(_o[e])return e;if(e.toLowerCase()==="proton")return"1H";let n=e.replace(/[^0-9]/g,"");if(!n)return e;for(let t in _o)if(t.includes(n))return t;return e}import{gsd as Vg,optimizePeaks as Gg,joinBroadPeaks as Kg,setShape as Qg}from"ml-gsd";import{savitzkyGolay as e9}from"ml-signal-processing";import{xyExtract as t9,xNoiseSanPlot as n9,xAbsoluteMedian as i9,xMaxAbsoluteValue as Jo}from"ml-spectra-processing";function et(e,n){return Ee(e,{...n,convertTo:"hz"})}function $o(e,n){let{from:t,to:i,frequency:s,noiseLevel:o,thresholdFactor:a=3,minMaxRatio:r=.05,broadRatio:l=25e-5,useSanPlot:m=!1,smoothY:c=!0,optimize:g=!1,factorLimits:d=4,realTopDetection:f=!0,shape:u={kind:"gaussian"},optimization:p={kind:"lm"},broadWidth:C=.25,sgOptions:b={},direction:h="positive"}=n,H=1/s/(e.x[1]-e.x[0]),y=Math.max(Math.round(H/2),5),{windowSize:O=y-y%2+1,polynomial:P=3}=b;if(!O)throw new dn({windowSize:O,ws:y,pointsPerHz:H,frequency:s,x:e.x.slice(0,2),sgOptions:b,autoWindowSizeFormula:"ws - (ws % 2) + 1",pointsPerHzFormula:"1 / frequency / (x[1] - x[0])"});if(e.x.length<O)return[];let x,{maxAbsDdY:D}=n;if(t!==void 0&&i!==void 0){if(!("maxAbsDdY"in n)){let M=e9(e,{windowSize:O,polynomial:P,derivative:2});D=Jo(M.data.y)}x=t9(e,{zones:[{from:t,to:i}]})}else x=e;let S=o9(x.y,{noiseLevel:o,useSanPlot:m,thresholdFactor:a}),v={shape:u,maxAbsDdY:D,frequency:s,broadWidth:C,optimize:g,factorLimits:d,maxCriteria:!0,sgOptions:{windowSize:O,polynomial:P},minMaxRatio:r,broadRatio:l,noiseLevel:S.positive,smoothY:c,optimization:p,realTopDetection:f};switch(h){case"positive":return gn(x,v);case"negative":return Uo(x,S,v);case"both":return[...gn(x,v),...Uo(x,S,v)];default:throw Error(`Unknown distribution ${h}`)}}function Uo(e,n,t){return t.noiseLevel=n.negative,t.maxCriteria=!1,gn(e,t)}function gn(e,n){let{shape:t,maxAbsDdY:i,frequency:s,broadWidth:o,optimize:a,maxCriteria:r,factorLimits:l,sgOptions:m,minMaxRatio:c,broadRatio:g,noiseLevel:d,smoothY:f,optimization:u,realTopDetection:p}=n,C=Vg(e,{sgOptions:m,maxCriteria:r,minMaxRatio:c,noiseLevel:d,smoothY:f,realTopDetection:p}),b=Qg(C,{output:C,shape:t}),h=o?Kg(b,{shape:t,broadWidth:o,optimization:u,broadRatio:s9(C,{maxAbsDdY:i,broadRatio:g})}).map(cn):b.map(cn);return et(a?Gg(e,h,{shape:t,factorLimits:l,optimization:u}).map(cn):h,{frequency:s})}function s9(e,n={}){let{maxAbsDdY:t,broadRatio:i=.0025}=n;if(t&&e.length>0){let s=Jo(e.map(o=>o.ddY));return i*t/s}return i}function o9(e,n){let{noiseLevel:t,useSanPlot:i,thresholdFactor:s}=n,o=a=>typeof a=="number"?{positive:a,negative:-a}:a;return t?o(t):i?n9(e,{factorStd:s}):o(i9(e)*s)}function cn(e){let{id:n,shape:t,x:i,y:s,width:o}=e;return{id:n,x:i,y:s,width:o,shape:t}}var dn=class extends Error{constructor(n){super("windowSize must be an odd integer >= 5, check data property of this error for contextual information"),this.data=n}};import{xGetFromToIndex as H9,xyMaxYPoint as D9}from"ml-spectra-processing";import{v4 as ta}from"@lukeed/uuid";import{xyIntegration as y9}from"ml-spectra-processing";import{v4 as a9}from"@lukeed/uuid";function Vo(e){e.sort((n,t)=>n.from-t.from);for(let n=0;n<e.length-1;n++){let t=e[n],i=e[n+1];t.to>i.from&&(t.id=a9(),t.to=Math.max(i.to,t.to),t.signals&&i.signals&&(t.signals=t.signals.concat(i.signals)),t.integration!==void 0&&(t.integration+=i.integration||0),e.splice(n+1,1),n--)}return e}var tt=["s","d","t","q","quint","h","sept","o","n"],r9=2.5,l9=1,m9={jAxis:"x",intensity:"intensity"};function c9(e){if(!("symRank"in e))throw new Error("Internal error, symRank was not calculated");if(!("mask"in e))throw new Error("Internal Error, mask was not added")}var nt={compilePattern:(e,n={})=>{let{jAxisKey:t=m9,symRatio:i=2.5}=n,s=p9(e,{...n,symRatio:i,maxError:r9,iteration:1,jAxisKey:t});if(s.multiplicity="m",s.asymmetric=!0,c9(s),s.symRank>=.95&&s.peaksComp.length<32){s.asymmetric=!1;let o,a,r,l=1,m=[];for(let c=0;c<9;c++){let g=b9(s,c),d=!1;if(g.length===1&&c===0)d=!0;else if(g.length<=1)continue;let f=C9(g);a=2**c;let u=null,p=1;for(;!d&&(u=u9(f,a))!==null&&p<400;){let C=new Array(u.length);l=1;for(let y=0;y<u.length;y++){C[y]=new Array(u[y]);for(let O=0;O<u[y];O++)C[y][O]=l++}m=[];let b=1;m.push(g[1].x-g[0].x),o=g[0].x,C[0].splice(0,1),C[1].splice(0,1),l=1;let h=2;for(r=2**c-1;m.length<c&&h<r&&l<g.length;){for(p+=1,b++;l<g.length&&C[l].length===0;)l++;if(l<g.length){m.push(g[l].x-g[0].x),C[l].splice(0,1),h++;for(let y=2;y<=b;y++){let O=0;for(let P=0;P<y;P++)O+=m[P];for(let P=1;P<C.length;P++)if(Math.abs(g[P].x-(o+O))<.25){C[P].splice(0,1),h++;break}}}}let H=f9(m);d=!0;for(let y=0;y<H.length;y++)H[y].intensity!==u[y]&&(d=!1)}d&&g9(s,m)}}for(let o of s.peaksComp)o.x/=s.observe,o.width*=s.observe;return s}};function g9(e,n){let t=e.peaksComp,i=t.length;e.startX=t[0].x/e.observe-t[0].width,e.stopX=t[i-1].x/e.observe+t[i-1].width,e.integralData.from=t[0].x/e.observe-t[0].width*3,e.integralData.to=t[i-1].x/e.observe+t[i-1].width*3,e.maskPattern=e.mask2,e.multiplicity=d9(e,n),e.pattern=e.multiplicity}function d9(e,n){let i="",s=1,o=[];if(n&&n.length>0){n.sort((r,l)=>l-r);for(let r=0;r<n.length-1;r++)Math.abs(n[r]-n[r+1])<.05?s++:(o.push({coupling:Math.abs(n[r]),multiplicity:tt[s]}),i+=tt[s],s=1);let a=n.length-1;o.push({coupling:Math.abs(n[a]),multiplicity:tt[s]}),i+=tt[s],e.nmrJs=o}else i="s",Math.abs(e.startX-e.stopX)*e.observe>16&&(i="br s");return i}function f9(e){let t=[{x:0,intensity:2**e.length}];for(let i of e)for(let s=t.length-1;s>=0;s--)t.push({x:t[s].x+i/2,intensity:t[s].intensity/2}),t[s].x=t[s].x-i/2,t[s].intensity=t[s].intensity/2;t.sort((i,s)=>i.x-s.x);for(let i=t.length-2;i>=0;i--)Math.abs(t[i].x-t[i+1].x)<.1&&(t[i].intensity+=t[i+1].intensity,t.splice(i+1,1));return t}function u9(e,n){let t=Math.ceil(e.values.length*.5),i=e.values.length,s=0,o;for(;s!==n;){for(o=!1;!o;)if(o=!0,e.currentIndex[e.active]++,e.currentIndex[e.active]>=e.values[e.active].length){if(e.active+1===t)return null;e.currentIndex[e.active]=0,o=!1,e.active++}else e.active=0;s=0;for(let a=0;a<t;a++)s+=e.values[a][e.currentIndex[a]]*2;e.values.length%2!==0&&(s-=e.values[t-1][e.currentIndex[t-1]])}if(s===n){let a=new Array(i);for(let r=0;r<t;r++)a[r]=e.values[r][e.currentIndex[r]],a[i-r-1]=e.values[r][e.currentIndex[r]];return a}return null}function C9(e){let n=new Array(e.length),t=new Array(e.length),i,s;n[0]=[1],n[e.length-1]=[1],t[0]=-1,t[e.length-1]=0;for(let o=1;o<e.length-1;o++){i=Math.round(e[o].intensity*.85),s=Math.round(e[o].intensity*1.15),n[o]=[];for(let a=i;a<=s;a++)n[o].push(a);t[o]=0}return{values:n,currentIndex:t,active:0}}function p9(e,n){let t=fn(e,n);if(!t.peaksComp)throw new Error("internal peaksComp was not created");let i=t.peaksComp,s=t.mask,o=e.delta;e.delta=(e.peaks[0].x+e.peaks[e.peaks.length-1].x)/2;let a=fn(e,n);if(!a.peaksComp)throw new Error("internal peaksComp was not created");return a.peaksComp.length>i.length?a:(e.delta=o,e.peaksComp=i,e.mask=s,t)}function fn(e,n){let{symRatio:t,iteration:i,jAxisKey:{jAxis:s,intensity:o}}=n,a=JSON.parse(JSON.stringify(e)),r,l,m,c,g,d=new Array(a.peaks.length);for(let D=0;D<d.length;D++){let S=a.peaks[D];d[D]={x:S[s]*a.observe,intensity:S[o],width:S.width/a.observe}}for(let D=d.length-2;D>=0;D--)Math.abs(d[D].x-d[D+1].x)<.25&&(d[D].x=d[D].x*d[D].intensity+d[D+1].x*d[D+1].intensity,d[D].intensity=d[D].intensity+d[D+1].intensity,d[D].x/=d[D].intensity,d[D].intensity/=2,d[D].width+=d[D+1].width,d.splice(D+1,1));a.peaksComp=d;let f=d.length,u=new Array(f);a.mask=u;let p=0,C=d.length-1,b=a.delta*a.observe,h=[(d[0].x+d[f-1].x)/2,1],H=Math.min(Go(Math.abs(b-h[0])),n.maxError),y=0;for(let D=0;D<f;D++)u[D]=!0,y+=d[D].intensity;for(;p<=C;){if(u[p]=!0,u[C]=!0,p===C)f>2&&Math.abs(d[p].x-b)>H&&(u[p]=!1);else if(r=Math.max(d[p].intensity,d[C].intensity),l=Math.min(d[p].intensity,d[C].intensity),c=r/l,c>t)d[p].intensity===l?(u[p]=!1,C++):(u[C]=!1,p--);else{let D=Math.abs(d[p].x-b),S=Math.abs(d[C].x-b);Math.abs(D-S)<H?(m=Math.min(d[p].intensity,d[C].intensity),g=Math.min(d[p].width,d[C].width),d[p].intensity=m,d[C].intensity=m,d[p].width=g,d[C].width=g,h=[h[0]+(d[C].x+d[p].x)/2,h[1]+1]):Math.max(D,S)===S?(u[C]=!1,p--):(u[p]=!1,C++)}if(p++,C--,i===1&&(b=Ko(d,u),isNaN(b)))return a.symRank=0,a;H=Go(Math.abs(b-h[0]/h[1]))}for(let D=f-1;D>=0;D--)u[D]===!1&&d.splice(D,1);if(b=Ko(d),isNaN(b))return a.symRank=0,a;a.delta=b/a.observe;let O=0,P=0;if(d.length>1){for(let D=Math.ceil(d.length/2)-1;D>=0;D--)O+=(3+Math.min(Math.abs(d[D].x-b),Math.abs(d[d.length-1-D].x-b)))/(3+Math.max(Math.abs(d[D].x-b),Math.abs(d[d.length-1-D].x-b)))*d[D].intensity,P+=d[D].intensity;O/=P}else d.length===1&&(O=1);let x=0;for(let D of d)x+=D.intensity;if(O-=(y-x)/y*.12,O>.8&&O<.97&&i<2)return fn(a,{...n,maxError:l9,iteration:2});if(d.length>1){let D;for(let S=Math.ceil(d.length/2)-1;S>=0;S--)D=(d[S].x-d[d.length-1-S].x)/2,d[S].x=b+D,d[d.length-1-S].x=b-D}return a.symRank=O,a}function Go(e){let n=e*2.5;return n<.75&&(n=.75),n>3&&(n=3),n}function b9(e,n){let t=JSON.parse(JSON.stringify(e.peaksComp)),i=0,s=0;for(let a of t)i+=a.intensity;i=2**n/i,e.mask2=e.mask.slice();let o=e.mask2.length-1;for(let a=t.length-1;a>=0;a--){for(t[a].intensity*=i;o>=0&&!e.mask2[o];)o--;t[a].intensity<.75?(t.splice(a,1),e.mask2[o]=!1):s+=t[a].intensity,o--}s=2**n/s;for(let a=t.length-1;a>=0;a--)t[a].intensity*=s;return t}function Ko(e,n=[]){let t=0,i=0,s;if(n.length>0)for(let o=0;o<e.length;o++)n[o]&&(s=Qo(e[o]),t+=s,i+=s*e[o].x);else for(let o of e)s=Qo(o),t+=s,i+=s*o.x;return i/t}function Qo(e){return Math.abs(e.intensity*e.width*1.57)}function h9(e){if(!e.mask)throw new Error("Internal Error, mask was not added");if(!e.mask2)throw new Error("Internal Error, mask2 was not added");if(!e.maskPattern)throw new Error("Internal Error, maskPattern was not added")}var ea=(e,n,t)=>({id:ta(),delta:NaN,nbPeaks:1,kind:"signal",startX:e.x-e.width/n,stopX:e.x+e.width/n,observe:n,nucleus:t,integralData:{from:e.x-e.width*3/n,to:e.x+e.width*3/n,value:0},peaks:[{x:e.x,intensity:e.y,width:e.width}]});function na(e,n,t={}){let{symRatio:i=1.5,integrationSum:s=100,joinOverlapRanges:o=!0,clean:a=.4,compile:r=!0,integralType:l="sum",frequency:m=400,frequencyCluster:c=16,keepPeaks:g=!1,nucleus:d="1H"}=t,f={integrationSum:s,integralType:l,frequencyCluster:c,frequency:m,nucleus:d};if(n.length===0)return[];e.x[0]>e.x[1]&&(e.x=e.x.reverse(),e.y=e.y.reverse());let u=He(e,n,f);if(a)for(let C=0;C<u.length;C++)Math.abs(u[C].integralData.value)<a&&u.splice(C,1);if(r){let C,b;for(let h=0;h<u.length;h++){u[h]=nt.compilePattern(u[h],{symRatio:i});let H=u[h];if(H.maskPattern&&H.multiplicity!=="m"&&H.multiplicity!==""){h9(H),C=0,b=0;let y=[];for(let O=H.maskPattern.length-1;O>=0;O--)if(b+=un(H.peaks[O],m),!H.maskPattern[O]){let P=H.peaks.splice(O,1)[0];y.push({x:P.x,y:P.intensity,width:P.width}),H.mask.splice(O,1),H.mask2.splice(O,1),H.maskPattern.splice(O,1),H.nbPeaks--,C+=un(P,m)}if(y.length>0){C=C*H.integralData.value/b,H.integralData.value-=C;let O=[];for(let x=y.length-1;x>=0;x--)O.push(y[x]);f.integrationSum=Math.abs(C);let P=He(e,O,f);for(let x of P)u.push(x)}}}ia(u,s)}if(u.sort((C,b)=>b.delta-C.delta),a)for(let C=u.length-1;C>=0;C--)Math.abs(u[C].integralData.value)<a&&u.splice(C,1);let p=[];for(let C=0;C<u.length;C++){let b=u[C],h={id:ta(),from:b.integralData.from,to:b.integralData.to,integration:b.integralData.value},H={delta:b.delta,kind:b.kind||"signal",multiplicity:b.multiplicity};g&&(H.peaks=b.peaks.map(y=>{let O={y:y.intensity,...y};return delete O.intensity,O})),b.nmrJs&&(H.js=b.nmrJs),h.signals=[H],p[C]=h}return o&&(p=Vo(p)),p}function He(e,n,t={}){let{frequencyCluster:i=16,integrationSum:s=100,integralType:o="sum",frequency:a=400,nucleus:r="1H"}=t,l=ea(n[0],a,r),m,c=[],g={x:Number.MIN_SAFE_INTEGER},d=i/a;for(let f of n){if(Math.abs(f.x-g.x)>d)l=ea(f,a,r),f.kind&&(l.kind=f.kind),c.push(l);else{let u=f.x+f.width/a;l.stopX=Math.max(l.stopX,u),l.startX=Math.min(l.startX,u),l.nbPeaks++,l.peaks.push({x:f.x,intensity:f.y,width:f.width}),l.integralData.from=Math.min(l.integralData.from,f.x-f.width*3/a),l.integralData.to=Math.max(l.integralData.to,f.x+f.width*3/a),f.kind&&(l.kind=f.kind)}g=f}for(let f of c){m=f.peaks;let u=f.integralData,p=0,C=0;for(let b of m){let h=un(b,a);p+=b.x*h,C+=h}f.delta=p/C,o==="sum"?u.value=y9(e,{from:u.from,to:u.to}):u.value=C}return s>0&&ia(c,s),c}function un(e,n){return Math.abs(e.intensity*e.width/n*1.57)}function ia(e,n){let t=0,i=0;for(let s of e)i+=Math.abs(Math.round(s.integralData.value));if(i!==n){t=n/i;for(let s of e)s.integralData.value*=t}}function l7(e,n){let{from:t,to:i}=n.peakPicking,{fromIndex:s,toIndex:o}=H9(e.x,{from:t,to:i});if(o-s<7)return n.logger?.info("Too small window for accurate multiplicity determination"),[{from:e.x[s],to:e.x[o],signals:[{delta:D9(e,{from:s,to:o}).x,multiplicity:"",js:[]}]}];let a=$o(e,n.peakPicking);return a=Ys(a,n.impurities),na(e,a,n.ranges)}import{optimizePeaks as O9}from"ml-gsd";function u7(e,n,t){let{frequency:i}=t,s=ze(n,{frequency:i}),o=O9(e,s,t);return et(o,{frequency:i,output:o})}import{levenbergMarquardt as x9}from"ml-levenberg-marquardt";import{BaseRegression as S9}from"ml-regression-base";import{xyCheck as v9}from"ml-spectra-processing";var P9={damping:1.5,maxIterations:100,errorTolerance:1e-8};function h7(e,n={}){v9(e,{minLength:2});let{optimization:t={}}=n,{options:i={},shapeFunc:s=N9}=t,{x:o,y:a}=e,r=o.length-1,l=o[r],m=a[r],c=[a[0]-a[0]*.5,0],g=[m+m*.5,l],d=[m,(c[1]+g[1])*.5],f=x9(e,s,{initialValues:d,minValues:c,maxValues:g,...P9,...i}),[u,p]=f.parameterValues;return{relaxationT1:p,fullMagnetization:u,regression:new Cn(u,p)}}function N9(e){let[n,t]=e;return i=>n*(1-2*Math.exp(-i/t))}var Cn=class extends S9{constructor(n,t){super(),this.relaxationT1=t,this.fullMagnetization=n}_predict(n){return this.fullMagnetization*(1-2*Math.exp(-n/this.relaxationT1))}};import{ExponentialRegression as M9}from"ml-regression-exponential";import{xyCheck as j9}from"ml-spectra-processing";function x7(e){j9(e,{minLength:2});let{x:n,y:t}=e,i=new M9(n,t),{A:s,B:o}=i.toJSON();return{regression:i,rateConstant:s,initialConcentration:o}}import{v4 as R9}from"@lukeed/uuid";function it(e){let n=[];for(let t of e){let i=[Number.MAX_VALUE,0],s=[Number.MAX_VALUE,0];for(let o of t.peaks||[])o.minX<i[0]&&(i[0]=o.minX),o.maxX>i[1]&&(i[1]=o.maxX),o.minY<s[0]&&(s[0]=o.minY),o.maxY>s[1]&&(s[1]=o.maxY);n.push({id:R9(),x:{from:i[0],to:i[1]},y:{from:s[0],to:s[1]},signals:[t]})}return n}function j7(e,n){let t=sa(e,n);return it(t)}import{v4 as Z9}from"@lukeed/uuid";import{isAnyArray as _9}from"is-any-array";import*as at from"ml-matrix-convolution";import*as fa from"ml-matrix-peaks-finder";import U9 from"ml-simple-clustering";import{v4 as A9}from"@lukeed/uuid";var{parse:F9,stringify:w9}=JSON;function st(e,n={}){let{output:t=F9(w9(e))}=n;for(let i of t)"id"in i||(i.id=A9());return t}import{levenbergMarquardt as I9}from"ml-levenberg-marquardt";import{Gaussian2D as T9}from"ml-peak-shape-generator";var ot=[-1,-1,-1,0,0,1,1,1],pn=[-1,0,1,-1,1,-1,0,1],k9=[-2,-2,-2,-2,-2,-1,-1,0,0,1,1,2,2,2,2,2],E9=[-2,-1,0,1,2,-2,2,-2,2,-2,2,-2,-1,0,1,2];function aa(e,n){let{nCols:t,absoluteData:i,originalData:s,minX:o,maxX:a,minY:r,maxY:l}=n;for(let m=0;m<e.length;m++){let c=Math.round(e[m].x),g=Math.round(e[m].y),d=c+g*t,{index:f,isMax:u}=oa(i,{xIndex:c,yIndex:g,nCols:t,shell:1});d=u?f:oa(i,{xIndex:c,yIndex:g,nCols:t,shell:2}).index;let p=z9(s,{nCols:t,index:d,minY:r,maxY:l,minX:o,maxX:a});e[m]=Object.assign(e[m],p)}return e}function oa(e,n){let{xIndex:t,yIndex:i,shell:s,nCols:o}=n,a=t+i*o,[r,l]=s>1?[k9,E9]:[ot,pn],m=!1;for(let c=0;c<r.length;c++){let g=t+r[c],d=i+l[c];if(e[g+d*o]>=e[a]){m=!0;let f=g+d*o;for(let u=0;u<pn.length;u++){let p=g+ot[u],C=d+pn[u];if(e[p+C*o]>e[f]){m=!1;break}}m&&(a=f)}}return{index:a,isMax:m}}function z9(e,n){let{nCols:t,index:i,minY:s,maxY:o,minX:a,maxX:r}=n,l=e.length/t,m=(r-a)/(t-1),c=(o-s)/(l-1),g=i%t,d=(i-g)/t,f=1,u=1,p=Number.MIN_SAFE_INTEGER,C=new Array(ot.length+1),b=new Array(ot.length+1);for(let D=-1,S=0;D<2;D++)for(let v=-1;v<2;v++,b[S]=S++){let M=e[g+v+(d+D)*t];p<M&&(p=M),C[f+v+(u+D)*3]=M}for(let D=0;D<C.length;D++)C[D]/=p;let h=[f+1,u+1,1.5,1,1],H=[f-1,u-1,-1.5,.001,.001],y=[f,u,C[f+u*3],.2,.2],O=[1e-4,1e-4,.001,.001,.001],P=q9(m,c,3),x=I9({x:b,y:C},P,{damping:1.5,maxIterations:100,errorTolerance:1e-8,initialValues:y,gradientDifference:O,maxValues:h,minValues:H}).parameterValues;return{x:x[0]+g-1,y:x[1]+d-1,z:x[2]*p}}function q9(e,n,t){let i=new T9;return s=>o=>{let a=s.length/5,r=0,l=o%t,m=(o-l)/t;for(let c=0;c<a;c++)i.fwhm={x:s[c+3*a],y:s[c+4*a]},r+=s[c+2*a]*i.fct((l-s[c])*e,(m-s[c+a])*n);return r}}function la(e={}){let{sigma:n=1.4,xLength:t=9,yLength:i=9}=e,s=-40/ra(0,0,n),o=(t-1)/2,a=(i-1)/2,r=new Array(t);for(let l=0;l<t;l++){r[l]=new Array(i);for(let m=0;m<i;m++)r[l][m]=ra(l-o,m-a,n)*s}return r}var ra=(e,n,t)=>{let i=-(e**2+n**2)/2/t**2;return-(1/Math.PI/t**4)*(1+i)*Math.exp(i)};function ma(e,n){let t=Number.NEGATIVE_INFINITY;for(let i=e.length-1;i>=0;i--)Math.abs(e[i].z)>t&&(t=Math.abs(e[i].z));t*=n;for(let i=e.length-1;i>=0;i--)Math.abs(e[i].z)<t&&e.splice(i,1);return e}function ca(e){let n=L9(e),t=e.slice(),i;for(let a=t.length-1;a>=0;a--){let r=t[a];if(r.peaks&&r.peaks.length>1&&n[a][1]++,n[a][0]===1){let l=ga(t,n,r,-1,!0);l>=0&&(n[a][1]+=2,n[l][1]+=2)}}for(let a=t.length-1;a>=0;a--){let r=t[a];n[a][0]===0&&(i=X9(t,n,r,!0),n[a][1]+=i)}let s=0;for(let a=t.length-1;a>=0;a--)n[a][0]!==0&&n[a][1]>2&&(s++,s+=B9(t,n,t[a],n[a])),n[a][1]>=2&&n[a][0]===0&&s++;let o=new Array(s);s--;for(let a=t.length-1;a>=0;a--)(n[a][0]!==0&&n[a][1]>2||n[a][0]===0&&n[a][1]>1)&&(o[s--]=t[a]);return o}function B9(e,n,t,i){let s=ga(e,n,t,-i[0],!0),o=0,a,r=null;s<0&&(a={x:{nucleus:t.x.nucleus,resolution:t.x.resolution,delta:t.y.delta},y:{nucleus:t.y.nucleus,resolution:t.y.resolution,delta:t.x.delta},peaks:[{x:t.y.delta,y:t.x.delta,z:1}]},e.push(a),r=[-i[0],i[1]],n.push(r),o++);let l,m=!1,c=!1;for(let g=e.length-1;g>=0;g--)l=e[g],n[g][0]===0&&(Math.abs(l.x.delta-t.x.delta)<.05&&(m=!0),Math.abs(l.y.delta-t.y.delta)<.05&&(c=!0));return m||(a={x:{delta:t.y.delta,nucleus:t.x.nucleus,resolution:t.x.resolution},y:{delta:t.x.delta,nucleus:t.y.nucleus,resolution:t.y.resolution},peaks:[{x:t.x.delta,y:t.x.delta,z:1}]},a.peaks=[{x:t.x.delta,y:t.x.delta,z:1}],e.push(a),r=[0,i[1]],n.push(r),o++),c||(a={x:{delta:t.y.delta,nucleus:t.x.nucleus,resolution:t.x.resolution},y:{delta:t.y.delta,nucleus:t.y.nucleus,resolution:t.y.resolution},peaks:[{x:t.y.delta,y:t.y.delta,z:1}]},e.push(a),r=[0,i[1]],n.push(r),o++),o}function X9(e,n,t,i){let s=0,o=t.x.delta*4,a=[],r=[],l;for(let m=e.length-1;m>=0;m--)l=e[m],n[m][0]!==0&&(Math.abs(l.x.delta-t.x.delta)<.05?(s++,i&&n[m][1]++,a.push(m),o+=l.x.delta):Math.abs(l.y.delta-t.y.delta)<.05&&(s++,i&&n[m][1]++,r.push(m),o+=l.y.delta));if(o/=a.length+r.length+4,a.length>0)for(let m=a.length-1;m>=0;m--)e[a[m]].x.delta=o;if(r.length>0)for(let m=r.length-1;m>=0;m--)e[r[m]].y.delta=o;return t.x.delta=o,t.y.delta=o,s}function ga(e,n,t,i,s){for(let o=e.length-1;o>=0;o--)if(n[o][0]===i&&W9(t,e[o],s)<.05){if(s){let a=t.x.delta,r=e[o].x.delta;e[o].y.delta=a,t.y.delta=r}else{let a=(e[o].x.delta+t.x.delta)/2,r=(e[o].y.delta+t.y.delta)/2;e[o].x.delta=a,e[o].y.delta=r,t.x.delta=a,t.y.delta=r}return o}return-1}function L9(e){let n=new Array(e.length);for(let t=e.length-1;t>=0;t--)if(n[t]=[0,0],Math.abs(e[t].x.delta-e[t].y.delta)<=.05){n[t][1]=1;let i=(e[t].x.delta*2+e[t].y.delta)/3;e[t].x.delta=i,e[t].y.delta=i}else e[t].x.delta-e[t].y.delta>0?n[t][0]=1:n[t][0]=-1;return n}function W9(e,n,t){return Math.sqrt(t?(e.x.delta-n.y.delta)**2+(e.y.delta-n.x.delta)**2:(e.x.delta-n.x.delta)**2+(e.y.delta-n.y.delta)**2)}function da(e,n){let{minX:t,maxX:i,minY:s,maxY:o}=e,a=n.width,r=e.z[0].length,l=e.z.length,m=(o-s)/(l-1),c=(i-t)/(r-1),g=a-l,d=Math.max(a-r,0);d%2&&d++,g%2&&g++;let f=d/2,u=g/2,p=[];for(let C=0;C<l+g;C++)p.push(new Float64Array(r+d));for(let C=0;C<l;C++)for(let b=0;b<r;b++)p[C+u].set(e.z[C],f);return{...e,z:p,minX:t-f*c,maxX:i+f*c,minY:s-u*m,maxY:o+u*m}}var J9=[[0,0,1,2,2,2,1,0,0],[0,1,4,7,7,7,4,1,0],[1,4,5,3,0,3,5,4,1],[2,7,3,-12,-23,-12,3,7,2],[2,7,0,-23,-40,-23,0,7,2],[2,7,3,-12,-23,-12,3,7,2],[1,4,5,3,0,3,5,4,1],[0,1,3,7,7,7,3,1,0],[0,0,1,2,2,2,1,0,0]];function sa(e,n){let{sizeToPad:t=14,realTopDetection:i=!0,nuclei:s=["1H","1H"],observedFrequencies:o,enhanceSymmetry:a=!1,clean:r=!0,maxPercentCutOff:l=.03,tolerances:m=[24,24],convolutionByFFT:c=!0,kernel:g}=n,{thresholdFactor:d=.5}=n;if(!_9(o))throw new Error("observedFrequencies is mandatory");d=d===0?1:Math.abs(d);let f=e.z[0].length,u=e.z.length;u<t&&(e=da(e,{width:t}),f=e.z[0].length,u=e.z.length);let p=new Float64Array(f*u),C=new Float64Array(f*u);for(let O=0;O<u;O++){let P=e.z[O];for(let x=0;x<f;x++){let D=O*f+x;p[D]=Math.abs(P[x]),C[D]=P[x]}}let b=g?la(g):J9,h=c?at.fft(p,b,{rows:u,cols:f}):at.direct(p,b,{rows:u,cols:f}),H=fa.findPeaks2DRegion(p,{originalData:C,filteredData:h,rows:u,cols:f,nStdDev:d});r&&(H=ma(H,l));let y=$9(st(H),{nRows:u,nCols:f,minX:e.minX,maxX:e.maxX,minY:e.minY,maxY:e.maxY,absoluteData:p,originalData:C,tolerances:m,nuclei:s,observedFrequencies:o,realTopDetection:i});return a&&(y=ca(y)),y}function $9(e,n){let{nCols:t,nRows:i,absoluteData:s,originalData:o,observedFrequencies:a,tolerances:r,nuclei:l,realTopDetection:m,minY:c,maxY:g,minX:d,maxX:f}=n,[u,p]=l,[C,b]=r,[h,H]=a,y=(g-c)/(i-1),O=(f-d)/(t-1);m&&(e=aa(e,{nCols:t,absoluteData:s,originalData:o,minX:d,maxX:f,minY:c,maxY:g}));for(let S=e.length-1;S>=0;S--){let{x:v,y:M}=e[S];e[S].x=d+O*v,e[S].y=c+y*M,e[S].minX=d+O*e[S].minX,e[S].minY=c+y*e[S].minY,e[S].maxX=d+O*e[S].maxX,e[S].maxY=c+y*e[S].maxY}let P=[];for(let S=0;S<e.length;S++)for(let v=S;v<e.length;v++)Math.abs(e[S].x-e[v].x)*h<C&&Math.abs(e[S].y-e[v].y)*H<b?P.push(1):P.push(0);let x=U9(P),D=[];if(x)for(let S of x){let v={id:Z9(),x:{delta:0,nucleus:u,resolution:O},y:{delta:0,nucleus:p,resolution:y},peaks:[]},M=[],N=0;for(let R=0;R<S.length;R++)S[R]===1&&(M.push(e[R]),v.x.delta+=e[R].x*e[R].z,v.y.delta+=e[R].y*e[R].z,N+=e[R].z);v.x.delta/=N,v.y.delta/=N,v.peaks=M,D.push(v)}return D}var{parse:V9,stringify:G9}=JSON;function $7(e,n={}){let{reference:t=0,getZones:i=!1,referenceMaxShiftError:s=.08,tolerances:o=[10,100],nuclei:a=["1H","1H"],observedFrequencies:r=[400,400],jAnalyzer:l={jAxisKey:{jAxis:"y",intensity:"z"}}}=n,m=K9(e,{observedFrequencies:r,tolerances:o,nuclei:a,jAnalyzer:l}),c=[];for(let g of m){let d=g.y.delta;Math.abs(d-t)>s||c.push(g)}return c=st(c),i?it(c):c}function K9(e,n){let{observedFrequencies:t,tolerances:i,nuclei:s,jAnalyzer:o}=n,a={observedFrequencies:t,tolerances:i,nuclei:s,dx:e[0].x.resolution,dy:e[0].y.resolution},r=.02*t[0],l=[];for(let m of e){let c=[];for(let g of m.peaks||[])c.push({...g,width:r});c.sort((g,d)=>g.y-d.y),l.push({nbPeaks:c.length,multiplicity:"",pattern:"",startX:c[0].y-r,stopX:c[c.length-1].y+r,delta:m.y.delta,observe:t[1],integralData:{value:-1,from:Number.MAX_SAFE_INTEGER,to:Number.MIN_SAFE_INTEGER},peaks:c})}for(let m=0;m<e.length;m++){let c=nt.compilePattern(l[m],o);if(c.maskPattern&&c.multiplicity!=="m"&&c.multiplicity!==""){let g=[];for(let d=c.maskPattern.length-1;d>=0;d--)if(!c.maskPattern[d]){let f=c.peaks.splice(d,1)[0];g.push(f),c.mask.splice(d,1),c.mask2?.splice(d,1),c.maskPattern.splice(d,1),c.nbPeaks--}if(g.length>0){g.reverse();let d=Q9(g,a);for(let f of d)l.push(f)}}}return e.sort((m,c)=>c.x.delta-m.x.delta),e}function Q9(e,n){let{observedFrequencies:t}=n,i=V9(G9(e)),s=.02*t[0],o=[],a={nbPeaks:i.length,multiplicity:"",pattern:"",startX:i[0].x-s,stopX:i[i.length-1].x+s,delta:0,observe:t[1],integralData:{value:-1,from:Number.MAX_SAFE_INTEGER,to:Number.MIN_SAFE_INTEGER},peaks:[]},r=[],l=0,m=0;for(let c of i)a.nbPeaks++,c.width||(c.width=.02),r.push(c),m+=c.x*c.intensity,l+=c.intensity;return a.delta=m/l,a.peaks=r,o.push(a),o}import{v4 as ed}from"@lukeed/uuid";async function Q7(e="https://docs.google.com/spreadsheets/d/1uwyq_L38PMRWCcT4If_EhPbHKyY3q_2tpjV8vr5_zh0/edit?usp=sharing",n={}){let{format:t="tsv"}=n;e.includes("google.com")&&(e=`https://googledocs.cheminfo.org/spreadsheets/d/${td(e)}/export?format=tsv`);let i,s=await fetch(e);switch(t){case"tsv":i=nd(await s.text());break;case"json":i=await s.json();break;default:throw new Error("unknown database format")}let o=[];for(let a of i.data){let r={id:ed(),smiles:"",solvent:"",nucleus:"",jcampURL:"",names:[],meta:{},ranges:[]};for(let l=0;l<a.length;l++)switch(i.kinds[l]){case"smiles":r.smiles=a[l];break;case"solvent":r.solvent=a[l];break;case"nucleus":r.nucleus=a[l];break;case"jcampURL":r.jcampURL=a[l];break;case"name":r.names&&r.names.push(a[l]);break;case"meta":r.meta&&(r.meta[i.labels[l]]=a[l]);break;case"signal":{let m=Qe(a[l]);m&&r.ranges.push(m);break}default:throw new Error(`Unknown column kind: ${i.kinds[l]}`)}o.push(r)}return o}function td(e){return e.replace(/.*\/(?<uuid>[^/]{20,50}).*/,"$<uuid>")}function nd(e){let n=e.split(/\r?\n/).filter(o=>!/^\s*$/.exec(o)).map(o=>o.split("	").map(a=>a.trim())),t=n[0],i=n[1],s=n.slice(2);return{labels:t,kinds:i,data:s}}var t8=[{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:171.69,assignment:"CO"}],from:171.685,to:171.695},{signals:[{delta:20.13,assignment:"CH\u2083"}],from:20.125,to:20.134999999999998}],nucleus:"13C",solvent:"THF-d\u2088",id:"c647453c-30a3-4743-b982-7e05ad6a4b5e"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:204.19,assignment:"CO"}],from:204.185,to:204.195},{signals:[{delta:30.17,assignment:"CH\u2083"}],from:30.165000000000003,to:30.175}],nucleus:"13C",solvent:"THF-d\u2088",id:"47453c30-a327-43b9-827e-05ad6a4b5ee9"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:116.79,assignment:"CN"}],from:116.78500000000001,to:116.795},{signals:[{delta:.45,assignment:"CH\u2083"}],from:.445,to:.455}],nucleus:"13C",solvent:"THF-d\u2088",id:"453c30a3-2743-4982-be05-ad6a4b5ee993"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.84,assignment:"CH"}],from:128.835,to:128.845}],nucleus:"13C",solvent:"THF-d\u2088",id:"3c30a327-43b9-427e-85ad-6a4b5ee993c8"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:67.5,assignment:"(CH\u2083)\u2083C"}],from:67.495,to:67.505},{signals:[{delta:30.57,assignment:"(CH\u2083)\u2083C"}],from:30.565,to:30.575}],nucleus:"13C",solvent:"THF-d\u2088",id:"30a32743-b982-4e05-ad6a-4b5ee993c878"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:125.69,assignment:"CO\u2082"}],from:125.685,to:125.695}],nucleus:"13C",solvent:"THF-d\u2088",id:"a32743b9-827e-45ad-aa4b-5ee993c8784f"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:193.37,assignment:"CS\u2082"}],from:193.365,to:193.375}],nucleus:"13C",solvent:"THF-d\u2088",id:"2743b982-7e05-4d6a-8b5e-e993c8784fdf"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.89,assignment:"CCl\u2084"}],from:96.885,to:96.895}],nucleus:"13C",solvent:"THF-d\u2088",id:"43b9827e-05ad-4a4b-9ee9-93c8784fdf0b"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:79.24,assignment:"CH"}],from:79.235,to:79.24499999999999}],nucleus:"13C",solvent:"THF-d\u2088",id:"b9827e05-ad6a-4b5e-a993-c8784fdf0b20"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:71.34,assignment:"CH\u2082"}],from:71.33500000000001,to:71.345}],nucleus:"13C",solvent:"THF-d\u2088",id:"827e05ad-6a4b-4ee9-93c8-784fdf0b20e0"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.58,assignment:"CH\u2082"}],from:27.575,to:27.584999999999997}],nucleus:"13C",solvent:"THF-d\u2088",id:"7e05ad6a-4b5e-4993-8878-4fdf0b20e0a9"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:44.64,assignment:"CH\u2082"}],from:44.635,to:44.645}],nucleus:"13C",solvent:"THF-d\u2088",id:"05ad6a4b-5ee9-43c8-b84f-df0b20e0a9d7"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:54.67,assignment:"CH\u2082"}],from:54.665,to:54.675000000000004}],nucleus:"13C",solvent:"THF-d\u2088",id:"ad6a4b5e-e993-4878-8fdf-0b20e0a9d783"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.49,assignment:"CH\u2083"}],from:15.485,to:15.495000000000001},{signals:[{delta:66.14,assignment:"CH\u2082"}],from:66.135,to:66.145}],nucleus:"13C",solvent:"THF-d\u2088",id:"6a4b5ee9-93c8-484f-9f0b-20e0a9d783a6"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.72,assignment:"CH\u2083"}],from:58.714999999999996,to:58.725},{signals:[{delta:71.17,assignment:"CH\u2082"}],from:71.165,to:71.175},{signals:[{delta:72.72,assignment:"CH\u2082"}],from:72.715,to:72.725}],nucleus:"13C",solvent:"THF-d\u2088",id:"4b5ee993-c878-4fdf-8b20-e0a9d783a609"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:161.96,assignment:"CH"}],from:161.955,to:161.965},{signals:[{delta:35.65,assignment:"CH\u2083"}],from:35.644999999999996,to:35.655},{signals:[{delta:30.7,assignment:"CH\u2083"}],from:30.695,to:30.705}],nucleus:"13C",solvent:"THF-d\u2088",id:"5ee993c8-784f-4f0b-a0e0-a9d783a6095a"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.65,assignment:"CH\u2082"}],from:67.64500000000001,to:67.655}],nucleus:"13C",solvent:"THF-d\u2088",id:"e993c878-4fdf-4b20-a0a9-d783a6095add"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.72,assignment:"CH\u2083"}],from:58.714999999999996,to:58.725},{signals:[{delta:72.58,assignment:"CH\u2082"}],from:72.575,to:72.585}],nucleus:"13C",solvent:"THF-d\u2088",id:"93c8784f-df0b-40e0-a9d7-83a6095add5b"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.79,assignment:"CH\u2083"}],from:6.785,to:6.795}],nucleus:"13C",solvent:"THF-d\u2088",id:"c8784fdf-0b20-40a9-9783-a6095add5b63"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.9,assignment:"CH\u2083"}],from:18.895,to:18.904999999999998},{signals:[{delta:57.6,assignment:"CH\u2082"}],from:57.595,to:57.605000000000004}],nucleus:"13C",solvent:"THF-d\u2088",id:"784fdf0b-20e0-49d7-83a6-095add5b63fc"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:20.45,assignment:"CH\u2083CO"}],from:20.445,to:20.455},{signals:[{delta:170.32,assignment:"CO"}],from:170.315,to:170.325},{signals:[{delta:60.3,assignment:"CH\u2082"}],from:60.294999999999995,to:60.305},{signals:[{delta:14.37,assignment:"CH\u2083"}],from:14.364999999999998,to:14.375}],nucleus:"13C",solvent:"THF-d\u2088",id:"4fdf0b20-e0a9-4783-a609-5add5b63fc7d"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:123.09,assignment:"CH\u2082"}],from:123.08500000000001,to:123.095}],nucleus:"13C",solvent:"THF-d\u2088",id:"df0b20e0-a9d7-43a6-895a-dd5b63fc7d55"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.35,assignment:"CH\u2082"}],from:64.345,to:64.35499999999999}],nucleus:"13C",solvent:"THF-d\u2088",id:"0b20e0a9-d783-4609-9add-5b63fc7d5583"},{names:["H grease"],smiles:"",ranges:[{signals:[{delta:30.45,assignment:"CH\u2082"}],from:30.445,to:30.455}],nucleus:"13C",solvent:"THF-d\u2088",id:"20e0a9d7-83a6-495a-9d5b-63fc7d55838e"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:131.88,assignment:"C"}],from:131.875,to:131.885},{signals:[{delta:16.71,assignment:"CH\u2083"}],from:16.705000000000002,to:16.715}],nucleus:"13C",solvent:"THF-d\u2088",id:"e0a9d783-a609-4add-9b63-fc7d55838ec5"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.22,assignment:"CH\u2083"}],from:14.215,to:14.225000000000001},{signals:[{delta:23.33,assignment:"CH\u2082(2,5)"}],from:23.325,to:23.334999999999997},{signals:[{delta:32.34,assignment:"CH\u2082(3,4)"}],from:32.335,to:32.345000000000006}],nucleus:"13C",solvent:"THF-d\u2088",id:"a9d783a6-095a-4d5b-a3fc-7d55838ec5f2"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:1.83,assignment:"CH\u2083"}],from:1.8250000000000002,to:1.835}],nucleus:"13C",solvent:"THF-d\u2088",id:"d783a609-5add-4b63-bc7d-55838ec5f2d7"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.89,assignment:"CH\u2083"}],from:36.885,to:36.895}],nucleus:"13C",solvent:"THF-d\u2088",id:"83a6095a-dd5b-43fc-bd55-838ec5f2d7e0"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.72,assignment:"CH(2)"}],from:135.715,to:135.725},{signals:[{delta:122.2,assignment:"CH(4,5)"}],from:122.19500000000001,to:122.205}],nucleus:"13C",solvent:"THF-d\u2088",id:"a6095add-5b63-4c7d-9583-8ec5f2d7e00d"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.9,assignment:"CH\u2084"}],from:-4.905,to:-4.8950000000000005}],nucleus:"13C",solvent:"THF-d\u2088",id:"095add5b-63fc-4d55-838e-c5f2d7e00d46"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.64,assignment:"CH\u2083"}],from:49.635,to:49.645}],nucleus:"13C",solvent:"THF-d\u2088",id:"5add5b63-fc7d-4583-8ec5-f2d7e00d46aa"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:62.49,assignment:"CH\u2083"}],from:62.485,to:62.495000000000005}],nucleus:"13C",solvent:"THF-d\u2088",id:"dd5b63fc-7d55-438e-85f2-d7e00d46aac8"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.18,assignment:"CH\u2083"}],from:14.174999999999999,to:14.185},{signals:[{delta:23,assignment:"CH\u2082(2,4)"}],from:22.995,to:23.005},{signals:[{delta:34.87,assignment:"CH\u2082(3)"}],from:34.864999999999995,to:34.875}],nucleus:"13C",solvent:"THF-d\u2088",id:"5b63fc7d-5583-4ec5-b2d7-e00d46aac848"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.6,assignment:"CH\u2083"}],from:16.595000000000002,to:16.605},{signals:[{delta:16.82,assignment:"CH\u2082"}],from:16.815,to:16.825}],nucleus:"13C",solvent:"THF-d\u2088",id:"63fc7d55-838e-45f2-97e0-0d46aac8487f"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.7,assignment:"CH\u2083"}],from:25.695,to:25.705},{signals:[{delta:66.14,assignment:"CH"}],from:66.135,to:66.145}],nucleus:"13C",solvent:"THF-d\u2088",id:"fc7d5583-8ec5-42d7-a00d-46aac8487fd1"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.27,assignment:"CH\u2083"}],from:19.265,to:19.275},{signals:[{delta:115.74,assignment:"CH\u2082"}],from:115.735,to:115.74499999999999},{signals:[{delta:134.02,assignment:"CH"}],from:134.01500000000001,to:134.025}],nucleus:"13C",solvent:"THF-d\u2088",id:"7d55838e-c5f2-47e0-8d46-aac8487fd181"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:150.57,assignment:"CH(2,6)"}],from:150.565,to:150.575},{signals:[{delta:124.08,assignment:"CH(3,5)"}],from:124.075,to:124.085},{signals:[{delta:135.99,assignment:"CH(4)"}],from:135.985,to:135.995}],nucleus:"13C",solvent:"THF-d\u2088",id:"55838ec5-f2d7-400d-86aa-c8487fd1810e"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:118.03,assignment:"CH(2,5)"}],from:118.025,to:118.035},{signals:[{delta:107.74,assignment:"CH(3,4)"}],from:107.735,to:107.74499999999999}],nucleus:"13C",solvent:"THF-d\u2088",id:"838ec5f2-d7e0-4d46-aac8-487fd1810efe"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:45.82,assignment:"CH\u2082(2,5)"}],from:45.815,to:45.825},{signals:[{delta:26.17,assignment:"CH\u2082(3,4)"}],from:26.165000000000003,to:26.175}],nucleus:"13C",solvent:"THF-d\u2088",id:"8ec5f2d7-e00d-46aa-8848-7fd1810efe87"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:1.2,assignment:"CH\u2083"}],from:1.195,to:1.2049999999999998}],nucleus:"13C",solvent:"THF-d\u2088",id:"c5f2d7e0-0d46-4ac8-887f-d1810efe8736"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:68.03,assignment:"CH\u2082(2,5)"}],from:68.025,to:68.035},{signals:[{delta:26.19,assignment:"CH\u2082(3,4)"}],from:26.185000000000002,to:26.195}],nucleus:"13C",solvent:"THF-d\u2088",id:"f2d7e00d-46aa-4848-bfd1-810efe87365c"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.29,assignment:"CH\u2083"}],from:21.285,to:21.294999999999998},{signals:[{delta:138.24,assignment:"C(1)"}],from:138.235,to:138.245},{signals:[{delta:129.47,assignment:"CH(2,6)"}],from:129.465,to:129.475},{signals:[{delta:128.71,assignment:"CH(3,5)"}],from:128.705,to:128.715},{signals:[{delta:125.84,assignment:"CH(4)"}],from:125.83500000000001,to:125.845}],nucleus:"13C",solvent:"THF-d\u2088",id:"d7e00d46-aac8-487f-9181-0efe87365cbd"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:12.51,assignment:"CH\u2083"}],from:12.504999999999999,to:12.515},{signals:[{delta:47.18,assignment:"CH\u2082"}],from:47.175,to:47.185}],nucleus:"13C",solvent:"THF-d\u2088",id:"e00d46aa-c848-4fd1-810e-fe87365cbd0a"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:175.85,assignment:"CO"}],from:175.845,to:175.855},{signals:[{delta:20.91,assignment:"CH\u2083"}],from:20.905,to:20.915}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"0d46aac8-487f-4181-8efe-87365cbd0a06"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:206.78,assignment:"CO"}],from:206.775,to:206.785},{signals:[{delta:31,assignment:"CH\u2083"}],from:30.995,to:31.005}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"46aac848-7fd1-410e-be87-365cbd0a06f1"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:116.92,assignment:"CN"}],from:116.915,to:116.925},{signals:[{delta:2.03,assignment:"CH\u2083"}],from:2.025,to:2.0349999999999997}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"aac8487f-d181-4efe-8736-5cbd0a06f100"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.68,assignment:"CH"}],from:128.675,to:128.685}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"c8487fd1-810e-4e87-b65c-bd0a06f10074"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:69.11,assignment:"(CH\u2083)\u2083C"}],from:69.105,to:69.115},{signals:[{delta:31.46,assignment:"(CH\u2083)\u2083C"}],from:31.455000000000002,to:31.465}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"487fd181-0efe-4736-9cbd-0a06f10074bd"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:125.26,assignment:"CO\u2082"}],from:125.25500000000001,to:125.265}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"7fd1810e-fe87-465c-bd0a-06f10074bda3"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:192.95,assignment:"CS\u2082"}],from:192.945,to:192.95499999999998}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"d1810efe-8736-4cbd-8a06-f10074bda34e"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.52,assignment:"CCl\u2084"}],from:96.515,to:96.52499999999999}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"810efe87-365c-4d0a-86f1-0074bda34e74"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:77.99,assignment:"CH"}],from:77.985,to:77.99499999999999}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"0efe8736-5cbd-4a06-b100-74bda34e743f"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:70.47,assignment:"CH\u2082"}],from:70.465,to:70.475}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"fe87365c-bd0a-46f1-8074-bda34e743f14"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.38,assignment:"CH\u2082"}],from:27.375,to:27.384999999999998}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"87365cbd-0a06-4100-b4bd-a34e743f14ab"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:44.35,assignment:"CH\u2082"}],from:44.345,to:44.355000000000004}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"365cbd0a-06f1-4074-bda3-4e743f14ab0c"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:54.24,assignment:"CH\u2082"}],from:54.235,to:54.245000000000005}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"5cbd0a06-f100-44bd-a34e-743f14ab0cda"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.44,assignment:"CH\u2083"}],from:15.434999999999999,to:15.445},{signals:[{delta:66.11,assignment:"CH\u2082"}],from:66.105,to:66.115}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"bd0a06f1-0074-4da3-8e74-3f14ab0cdadc"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.95,assignment:"CH\u2083"}],from:58.945,to:58.955000000000005},{signals:[{delta:70.7,assignment:"CH\u2082"}],from:70.69500000000001,to:70.705},{signals:[{delta:72.25,assignment:"CH\u2082"}],from:72.245,to:72.255}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"0a06f100-74bd-434e-b43f-14ab0cdadc97"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:162.57,assignment:"CH"}],from:162.565,to:162.575},{signals:[{delta:36.56,assignment:"CH\u2083"}],from:36.555,to:36.565000000000005},{signals:[{delta:31.39,assignment:"CH\u2083"}],from:31.385,to:31.395}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"06f10074-bda3-4e74-bf14-ab0cdadc97a5"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.47,assignment:"CH\u2082"}],from:67.465,to:67.475}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"f10074bd-a34e-443f-94ab-0cdadc97a5ce"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:59.02,assignment:"CH\u2083"}],from:59.015,to:59.025000000000006},{signals:[{delta:72.24,assignment:"CH\u2082"}],from:72.235,to:72.24499999999999}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"0074bda3-4e74-4f14-ab0c-dadc97a5ce56"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.91,assignment:"CH\u2083"}],from:6.905,to:6.915}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"74bda34e-743f-44ab-8cda-dc97a5ce5615"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.69,assignment:"CH\u2083"}],from:18.685000000000002,to:18.695},{signals:[{delta:58.57,assignment:"CH\u2082"}],from:58.565,to:58.575}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"bda34e74-3f14-4b0c-9adc-97a5ce5615a7"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:21.15,assignment:"CH\u2083CO"}],from:21.145,to:21.154999999999998},{signals:[{delta:171.24,assignment:"CO"}],from:171.235,to:171.245},{signals:[{delta:60.63,assignment:"CH\u2082"}],from:60.625,to:60.635000000000005},{signals:[{delta:14.37,assignment:"CH\u2083"}],from:14.364999999999998,to:14.375}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"a34e743f-14ab-4cda-9c97-a5ce5615a721"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:123.2,assignment:"CH\u2082"}],from:123.19500000000001,to:123.205}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"4e743f14-ab0c-4adc-97a5-ce5615a72147"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.08,assignment:"CH\u2082"}],from:64.075,to:64.085}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"743f14ab-0cda-4c97-a5ce-5615a7214768"},{names:["H grease"],smiles:"",ranges:[{signals:[{delta:30.14,assignment:"CH\u2082"}],from:30.135,to:30.145}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"3f14ab0c-dadc-47a5-8e56-15a72147682a"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:132.09,assignment:"C"}],from:132.085,to:132.095},{signals:[{delta:16.93,assignment:"CH\u2083"}],from:16.925,to:16.935}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"14ab0cda-dc97-45ce-9615-a72147682a4c"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.28,assignment:"CH\u2083"}],from:14.274999999999999,to:14.285},{signals:[{delta:23.07,assignment:"CH\u2082(2,5)"}],from:23.065,to:23.075},{signals:[{delta:32.01,assignment:"CH\u2082(3,4)"}],from:32.004999999999995,to:32.015}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"ab0cdadc-97a5-4e56-95a7-2147682a4c11"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:1.96,assignment:"CH\u2083"}],from:1.955,to:1.9649999999999999}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"0cdadc97-a5ce-4615-a721-47682a4c118a"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.99,assignment:"CH\u2083"}],from:36.985,to:36.995000000000005}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"dadc97a5-ce56-45a7-a147-682a4c118af0"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.76,assignment:"CH(2)"}],from:135.755,to:135.765},{signals:[{delta:122.16,assignment:"CH(4,5)"}],from:122.155,to:122.16499999999999}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"dc97a5ce-5615-4721-8768-2a4c118af087"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.33,assignment:"CH\u2084"}],from:-4.335,to:-4.325}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"97a5ce56-15a7-4147-a82a-4c118af0876b"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:50.45,assignment:"CH\u2083"}],from:50.445,to:50.455000000000005}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"a5ce5615-a721-4768-aa4c-118af0876bb8"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:63.03,assignment:"CH\u2083"}],from:63.025,to:63.035000000000004}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"ce5615a7-2147-482a-8c11-8af0876bb83f"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.24,assignment:"CH\u2083"}],from:14.235,to:14.245000000000001},{signals:[{delta:22.77,assignment:"CH\u2082(2,4)"}],from:22.765,to:22.775},{signals:[{delta:34.57,assignment:"CH\u2082(3)"}],from:34.565,to:34.575}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"5615a721-4768-4a4c-918a-f0876bb83f65"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.63,assignment:"CH\u2083"}],from:16.625,to:16.634999999999998},{signals:[{delta:16.63,assignment:"CH\u2082"}],from:16.625,to:16.634999999999998}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"15a72147-682a-4c11-8af0-876bb83f6561"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.43,assignment:"CH\u2083"}],from:25.425,to:25.435},{signals:[{delta:64.67,assignment:"CH"}],from:64.665,to:64.675}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"a7214768-2a4c-418a-b087-6bb83f6561b9"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.47,assignment:"CH\u2083"}],from:19.465,to:19.474999999999998},{signals:[{delta:115.7,assignment:"CH\u2082"}],from:115.69500000000001,to:115.705},{signals:[{delta:134.21,assignment:"CH"}],from:134.205,to:134.215}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"2147682a-4c11-4af0-876b-b83f6561b9c7"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:150.27,assignment:"CH(2,6)"}],from:150.26500000000001,to:150.275},{signals:[{delta:124.06,assignment:"CH(3,5)"}],from:124.055,to:124.065},{signals:[{delta:136.16,assignment:"CH(4)"}],from:136.155,to:136.165}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"47682a4c-118a-4087-abb8-3f6561b9c7fc"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:117.93,assignment:"CH(2,5)"}],from:117.92500000000001,to:117.935},{signals:[{delta:108.02,assignment:"CH(3,4)"}],from:108.015,to:108.02499999999999}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"682a4c11-8af0-476b-b83f-6561b9c7fccf"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:47.02,assignment:"CH\u2082(2,5)"}],from:47.015,to:47.025000000000006},{signals:[{delta:25.83,assignment:"CH\u2082(3,4)"}],from:25.825,to:25.834999999999997}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"2a4c118a-f087-4bb8-bf65-61b9c7fccf26"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:1.22,assignment:"CH\u2083"}],from:1.215,to:1.2249999999999999}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"4c118af0-876b-483f-a561-b9c7fccf2640"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:68.16,assignment:"CH\u2082(2,5)"}],from:68.155,to:68.16499999999999},{signals:[{delta:25.98,assignment:"CH\u2082(3,4)"}],from:25.975,to:25.985}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"118af087-6bb8-4f65-a1b9-c7fccf26404a"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.53,assignment:"CH\u2083"}],from:21.525000000000002,to:21.535},{signals:[{delta:138.36,assignment:"C(1)"}],from:138.35500000000002,to:138.365},{signals:[{delta:129.35,assignment:"CH(2,6)"}],from:129.345,to:129.355},{signals:[{delta:128.54,assignment:"CH(3,5)"}],from:128.535,to:128.545},{signals:[{delta:125.62,assignment:"CH(4)"}],from:125.61500000000001,to:125.625}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"8af0876b-b83f-4561-b9c7-fccf26404a60"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:12.12,assignment:"CH\u2083"}],from:12.114999999999998,to:12.125},{signals:[{delta:46.75,assignment:"CH\u2082"}],from:46.745,to:46.755}],nucleus:"13C",solvent:"CD\u2082Cl\u2082",id:"f0876bb8-3f65-41b9-87fc-cf26404a6070"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:175.99,assignment:"CO"}],from:175.985,to:175.995},{signals:[{delta:20.81,assignment:"CH\u2083"}],from:20.805,to:20.814999999999998}],nucleus:"13C",solvent:"CDCl\u2083",id:"876bb83f-6561-49c7-bccf-26404a607083"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:207.07,assignment:"CO"}],from:207.065,to:207.075},{signals:[{delta:30.92,assignment:"CH\u2083"}],from:30.915000000000003,to:30.925}],nucleus:"13C",solvent:"CDCl\u2083",id:"6bb83f65-61b9-47fc-8f26-404a607083f1"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:116.43,assignment:"CN"}],from:116.42500000000001,to:116.435},{signals:[{delta:1.89,assignment:"CH\u2083"}],from:1.885,to:1.8949999999999998}],nucleus:"13C",solvent:"CDCl\u2083",id:"b83f6561-b9c7-4ccf-a640-4a607083f11b"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.37,assignment:"CH"}],from:128.365,to:128.375}],nucleus:"13C",solvent:"CDCl\u2083",id:"3f6561b9-c7fc-4f26-804a-607083f11b7d"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:69.15,assignment:"(CH\u2083)\u2083C"}],from:69.14500000000001,to:69.155},{signals:[{delta:31.25,assignment:"(CH\u2083)\u2083C"}],from:31.245,to:31.255}],nucleus:"13C",solvent:"CDCl\u2083",id:"6561b9c7-fccf-4640-8a60-7083f11b7d3b"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:124.99,assignment:"CO\u2082"}],from:124.985,to:124.99499999999999}],nucleus:"13C",solvent:"CDCl\u2083",id:"61b9c7fc-cf26-404a-a070-83f11b7d3ba3"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:192.83,assignment:"CS\u2082"}],from:192.82500000000002,to:192.835}],nucleus:"13C",solvent:"CDCl\u2083",id:"b9c7fccf-2640-4a60-b083-f11b7d3ba3da"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.34,assignment:"CCl\u2084"}],from:96.33500000000001,to:96.345}],nucleus:"13C",solvent:"CDCl\u2083",id:"c7fccf26-404a-4070-83f1-1b7d3ba3da5d"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:77.36,assignment:"CH"}],from:77.355,to:77.365}],nucleus:"13C",solvent:"CDCl\u2083",id:"fccf2640-4a60-4083-b11b-7d3ba3da5d5a"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:70.55,assignment:"CH\u2082"}],from:70.545,to:70.55499999999999}],nucleus:"13C",solvent:"CDCl\u2083",id:"cf26404a-6070-43f1-9b7d-3ba3da5d5a2b"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:26.94,assignment:"CH\u2082"}],from:26.935000000000002,to:26.945}],nucleus:"13C",solvent:"CDCl\u2083",id:"26404a60-7083-411b-bd3b-a3da5d5a2be5"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:43.5,assignment:"CH\u2082"}],from:43.495,to:43.505}],nucleus:"13C",solvent:"CDCl\u2083",id:"404a6070-83f1-4b7d-bba3-da5d5a2be58a"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:53.52,assignment:"CH\u2082"}],from:53.515,to:53.525000000000006}],nucleus:"13C",solvent:"CDCl\u2083",id:"4a607083-f11b-4d3b-a3da-5d5a2be58a57"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.2,assignment:"CH\u2083"}],from:15.194999999999999,to:15.205},{signals:[{delta:65.91,assignment:"CH\u2082"}],from:65.905,to:65.91499999999999}],nucleus:"13C",solvent:"CDCl\u2083",id:"607083f1-1b7d-4ba3-9a5d-5a2be58a5735"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:59.01,assignment:"CH\u2083"}],from:59.004999999999995,to:59.015},{signals:[{delta:70.51,assignment:"CH\u2082"}],from:70.50500000000001,to:70.515},{signals:[{delta:71.9,assignment:"CH\u2082"}],from:71.89500000000001,to:71.905}],nucleus:"13C",solvent:"CDCl\u2083",id:"7083f11b-7d3b-43da-9d5a-2be58a57358a"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:162.62,assignment:"CH"}],from:162.615,to:162.625},{signals:[{delta:36.5,assignment:"CH\u2083"}],from:36.495,to:36.505},{signals:[{delta:31.45,assignment:"CH\u2083"}],from:31.445,to:31.455}],nucleus:"13C",solvent:"CDCl\u2083",id:"83f11b7d-3ba3-4a5d-9a2b-e58a57358a50"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.14,assignment:"CH\u2082"}],from:67.135,to:67.145}],nucleus:"13C",solvent:"CDCl\u2083",id:"f11b7d3b-a3da-4d5a-abe5-8a57358a5082"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:59.08,assignment:"CH\u2083"}],from:59.074999999999996,to:59.085},{signals:[{delta:71.84,assignment:"CH\u2082"}],from:71.83500000000001,to:71.845}],nucleus:"13C",solvent:"CDCl\u2083",id:"1b7d3ba3-da5d-4a2b-a58a-57358a508247"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.89,assignment:"CH\u2083"}],from:6.885,to:6.895}],nucleus:"13C",solvent:"CDCl\u2083",id:"7d3ba3da-5d5a-4be5-8a57-358a508247d3"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.41,assignment:"CH\u2083"}],from:18.405,to:18.415},{signals:[{delta:58.28,assignment:"CH\u2082"}],from:58.275,to:58.285000000000004}],nucleus:"13C",solvent:"CDCl\u2083",id:"3ba3da5d-5a2b-458a-9735-8a508247d342"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:21.04,assignment:"CH\u2083CO"}],from:21.035,to:21.044999999999998},{signals:[{delta:171.36,assignment:"CO"}],from:171.35500000000002,to:171.365},{signals:[{delta:60.49,assignment:"CH\u2082"}],from:60.485,to:60.495000000000005},{signals:[{delta:14.19,assignment:"CH\u2083"}],from:14.184999999999999,to:14.195}],nucleus:"13C",solvent:"CDCl\u2083",id:"a3da5d5a-2be5-4a57-b58a-508247d342ae"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:123.13,assignment:"CH\u2082"}],from:123.125,to:123.13499999999999}],nucleus:"13C",solvent:"CDCl\u2083",id:"da5d5a2b-e58a-4735-8a50-8247d342ae5c"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:63.79,assignment:"CH\u2082"}],from:63.785,to:63.795}],nucleus:"13C",solvent:"CDCl\u2083",id:"5d5a2be5-8a57-458a-9082-47d342ae5cde"},{names:["H grease"],smiles:"",ranges:[{signals:[{delta:29.71,assignment:"CH\u2082"}],from:29.705000000000002,to:29.715}],nucleus:"13C",solvent:"CDCl\u2083",id:"5a2be58a-5735-4a50-8247-d342ae5cde4b"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:132.21,assignment:"C"}],from:132.205,to:132.215},{signals:[{delta:16.98,assignment:"CH\u2083"}],from:16.975,to:16.985}],nucleus:"13C",solvent:"CDCl\u2083",id:"2be58a57-358a-4082-87d3-42ae5cde4b68"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.14,assignment:"CH\u2083"}],from:14.135,to:14.145000000000001},{signals:[{delta:22.7,assignment:"CH\u2082(2,5)"}],from:22.695,to:22.705},{signals:[{delta:31.64,assignment:"CH\u2082(3,4)"}],from:31.635,to:31.645}],nucleus:"13C",solvent:"CDCl\u2083",id:"e58a5735-8a50-4247-9342-ae5cde4b68dc"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:1.97,assignment:"CH\u2083"}],from:1.965,to:1.9749999999999999}],nucleus:"13C",solvent:"CDCl\u2083",id:"8a57358a-5082-47d3-82ae-5cde4b68dcdd"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.87,assignment:"CH\u2083"}],from:36.864999999999995,to:36.875}],nucleus:"13C",solvent:"CDCl\u2083",id:"57358a50-8247-4342-ae5c-de4b68dcdd84"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.38,assignment:"CH(2)"}],from:135.375,to:135.385},{signals:[{delta:122,assignment:"CH(4,5)"}],from:121.995,to:122.005}],nucleus:"13C",solvent:"CDCl\u2083",id:"358a5082-47d3-42ae-9cde-4b68dcdd840b"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.63,assignment:"CH\u2084"}],from:-4.635,to:-4.625}],nucleus:"13C",solvent:"CDCl\u2083",id:"8a508247-d342-4e5c-9e4b-68dcdd840bbc"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:50.41,assignment:"CH\u2083"}],from:50.404999999999994,to:50.415}],nucleus:"13C",solvent:"CDCl\u2083",id:"508247d3-42ae-4cde-8b68-dcdd840bbc20"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:62.5,assignment:"CH\u2083"}],from:62.495,to:62.505}],nucleus:"13C",solvent:"CDCl\u2083",id:"8247d342-ae5c-4e4b-a8dc-dd840bbc20eb"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.08,assignment:"CH\u2083"}],from:14.075,to:14.085},{signals:[{delta:22.38,assignment:"CH\u2082(2,4)"}],from:22.375,to:22.384999999999998},{signals:[{delta:34.16,assignment:"CH\u2082(3)"}],from:34.154999999999994,to:34.165}],nucleus:"13C",solvent:"CDCl\u2083",id:"47d342ae-5cde-4b68-9cdd-840bbc20eb13"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.63,assignment:"CH\u2083"}],from:16.625,to:16.634999999999998},{signals:[{delta:16.37,assignment:"CH\u2082"}],from:16.365000000000002,to:16.375}],nucleus:"13C",solvent:"CDCl\u2083",id:"d342ae5c-de4b-48dc-9d84-0bbc20eb13e5"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.14,assignment:"CH\u2083"}],from:25.135,to:25.145},{signals:[{delta:64.5,assignment:"CH"}],from:64.495,to:64.505}],nucleus:"13C",solvent:"CDCl\u2083",id:"42ae5cde-4b68-4cdd-840b-bc20eb13e528"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.5,assignment:"CH\u2083"}],from:19.495,to:19.505},{signals:[{delta:115.74,assignment:"CH\u2082"}],from:115.735,to:115.74499999999999},{signals:[{delta:133.91,assignment:"CH"}],from:133.905,to:133.915}],nucleus:"13C",solvent:"CDCl\u2083",id:"ae5cde4b-68dc-4d84-8bbc-20eb13e528c4"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:149.9,assignment:"CH(2,6)"}],from:149.895,to:149.905},{signals:[{delta:123.75,assignment:"CH(3,5)"}],from:123.745,to:123.755},{signals:[{delta:135.96,assignment:"CH(4)"}],from:135.955,to:135.965}],nucleus:"13C",solvent:"CDCl\u2083",id:"5cde4b68-dcdd-440b-bc20-eb13e528c490"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:117.77,assignment:"CH(2,5)"}],from:117.765,to:117.77499999999999},{signals:[{delta:107.98,assignment:"CH(3,4)"}],from:107.97500000000001,to:107.985}],nucleus:"13C",solvent:"CDCl\u2083",id:"de4b68dc-dd84-4bbc-a0eb-13e528c4904e"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:46.93,assignment:"CH\u2082(2,5)"}],from:46.925,to:46.935},{signals:[{delta:25.56,assignment:"CH\u2082(3,4)"}],from:25.555,to:25.564999999999998}],nucleus:"13C",solvent:"CDCl\u2083",id:"4b68dcdd-840b-4c20-ab13-e528c4904ed4"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:1.19,assignment:"CH\u2083"}],from:1.185,to:1.1949999999999998}],nucleus:"13C",solvent:"CDCl\u2083",id:"68dcdd84-0bbc-40eb-93e5-28c4904ed4ee"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:67.97,assignment:"CH\u2082(2,5)"}],from:67.965,to:67.975},{signals:[{delta:25.62,assignment:"CH\u2082(3,4)"}],from:25.615000000000002,to:25.625}],nucleus:"13C",solvent:"CDCl\u2083",id:"dcdd840b-bc20-4b13-a528-c4904ed4ee46"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.46,assignment:"CH\u2083"}],from:21.455000000000002,to:21.465},{signals:[{delta:137.89,assignment:"C(1)"}],from:137.885,to:137.89499999999998},{signals:[{delta:129.07,assignment:"CH(2,6)"}],from:129.065,to:129.075},{signals:[{delta:128.26,assignment:"CH(3,5)"}],from:128.255,to:128.265},{signals:[{delta:125.33,assignment:"CH(4)"}],from:125.325,to:125.335}],nucleus:"13C",solvent:"CDCl\u2083",id:"dd840bbc-20eb-43e5-a8c4-904ed4ee46af"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:11.61,assignment:"CH\u2083"}],from:11.604999999999999,to:11.615},{signals:[{delta:46.25,assignment:"CH\u2082"}],from:46.245,to:46.255}],nucleus:"13C",solvent:"CDCl\u2083",id:"840bbc20-eb13-4528-8490-4ed4ee46afba"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:175.3,assignment:"CO"}],from:175.29500000000002,to:175.305},{signals:[{delta:20.27,assignment:"CH\u2083"}],from:20.265,to:20.275}],nucleus:"13C",solvent:"toluene- d\u2088",id:"0bbc20eb-13e5-48c4-904e-d4ee46afbaa8"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:204,assignment:"CO"}],from:203.995,to:204.005},{signals:[{delta:30.03,assignment:"CH\u2083"}],from:30.025000000000002,to:30.035}],nucleus:"13C",solvent:"toluene- d\u2088",id:"bc20eb13-e528-4490-8ed4-ee46afbaa8bc"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:115.76,assignment:"CN"}],from:115.75500000000001,to:115.765},{signals:[{delta:.03,assignment:"CH\u2083"}],from:.024999999999999998,to:.034999999999999996}],nucleus:"13C",solvent:"toluene- d\u2088",id:"20eb13e5-28c4-404e-94ee-46afbaa8bc5f"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.57,assignment:"CH"}],from:128.565,to:128.575}],nucleus:"13C",solvent:"toluene- d\u2088",id:"eb13e528-c490-4ed4-ae46-afbaa8bc5f24"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:68.12,assignment:"(CH\u2083)\u2083C"}],from:68.11500000000001,to:68.125},{signals:[{delta:30.49,assignment:"(CH\u2083)\u2083C"}],from:30.485,to:30.494999999999997}],nucleus:"13C",solvent:"toluene- d\u2088",id:"13e528c4-904e-44ee-86af-baa8bc5f244f"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:124.86,assignment:"CO\u2082"}],from:124.855,to:124.865}],nucleus:"13C",solvent:"toluene- d\u2088",id:"e528c490-4ed4-4e46-afba-a8bc5f244f0d"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:192.71,assignment:"CS\u2082"}],from:192.705,to:192.715}],nucleus:"13C",solvent:"toluene- d\u2088",id:"28c4904e-d4ee-46af-baa8-bc5f244f0d84"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.57,assignment:"CCl\u2084"}],from:96.565,to:96.57499999999999}],nucleus:"13C",solvent:"toluene- d\u2088",id:"c4904ed4-ee46-4fba-a8bc-5f244f0d84af"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:77.89,assignment:"CH"}],from:77.885,to:77.895}],nucleus:"13C",solvent:"toluene- d\u2088",id:"904ed4ee-46af-4aa8-bc5f-244f0d84af33"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:70.86,assignment:"CH\u2082"}],from:70.855,to:70.865}],nucleus:"13C",solvent:"toluene- d\u2088",id:"4ed4ee46-afba-48bc-9f24-4f0d84af331d"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.31,assignment:"CH\u2082"}],from:27.305,to:27.314999999999998}],nucleus:"13C",solvent:"toluene- d\u2088",id:"d4ee46af-baa8-4c5f-a44f-0d84af331dd1"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:43.4,assignment:"CH\u2082"}],from:43.394999999999996,to:43.405}],nucleus:"13C",solvent:"toluene- d\u2088",id:"ee46afba-a8bc-4f24-8f0d-84af331dd118"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:53.47,assignment:"CH\u2082"}],from:53.464999999999996,to:53.475}],nucleus:"13C",solvent:"toluene- d\u2088",id:"46afbaa8-bc5f-444f-8d84-af331dd1185b"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.47,assignment:"CH\u2083"}],from:15.465,to:15.475000000000001},{signals:[{delta:65.94,assignment:"CH\u2082"}],from:65.935,to:65.945}],nucleus:"13C",solvent:"toluene- d\u2088",id:"afbaa8bc-5f24-4f0d-84af-331dd1185b40"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.62,assignment:"CH\u2083"}],from:58.614999999999995,to:58.625},{signals:[{delta:70.92,assignment:"CH\u2082"}],from:70.915,to:70.925},{signals:[{delta:72.39,assignment:"CH\u2082"}],from:72.385,to:72.395}],nucleus:"13C",solvent:"toluene- d\u2088",id:"baa8bc5f-244f-4d84-af33-1dd1185b401d"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:161.93,assignment:"CH"}],from:161.925,to:161.935},{signals:[{delta:35.22,assignment:"CH\u2083"}],from:35.214999999999996,to:35.225},{signals:[{delta:30.64,assignment:"CH\u2083"}],from:30.635,to:30.645}],nucleus:"13C",solvent:"toluene- d\u2088",id:"a8bc5f24-4f0d-44af-b31d-d1185b401da2"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.17,assignment:"CH\u2082"}],from:67.165,to:67.175}],nucleus:"13C",solvent:"toluene- d\u2088",id:"bc5f244f-0d84-4f33-9dd1-185b401da2e1"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.63,assignment:"CH\u2083"}],from:58.625,to:58.635000000000005},{signals:[{delta:72.25,assignment:"CH\u2082"}],from:72.245,to:72.255}],nucleus:"13C",solvent:"toluene- d\u2088",id:"5f244f0d-84af-431d-9118-5b401da2e1b2"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.94,assignment:"CH\u2083"}],from:6.9350000000000005,to:6.945}],nucleus:"13C",solvent:"toluene- d\u2088",id:"244f0d84-af33-4dd1-985b-401da2e1b2c1"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.78,assignment:"CH\u2083"}],from:18.775000000000002,to:18.785},{signals:[{delta:57.81,assignment:"CH\u2082"}],from:57.805,to:57.815000000000005}],nucleus:"13C",solvent:"toluene- d\u2088",id:"4f0d84af-331d-4118-9b40-1da2e1b2c1aa"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:20.46,assignment:"CH\u2083CO"}],from:20.455000000000002,to:20.465},{signals:[{delta:170.02,assignment:"CO"}],from:170.01500000000001,to:170.025},{signals:[{delta:60.08,assignment:"CH\u2082"}],from:60.074999999999996,to:60.085},{signals:[{delta:14.23,assignment:"CH\u2083"}],from:14.225,to:14.235000000000001}],nucleus:"13C",solvent:"toluene- d\u2088",id:"0d84af33-1dd1-485b-801d-a2e1b2c1aa92"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:122.92,assignment:"CH\u2082"}],from:122.915,to:122.925}],nucleus:"13C",solvent:"toluene- d\u2088",id:"84af331d-d118-4b40-9da2-e1b2c1aa92ee"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.29,assignment:"CH\u2082"}],from:64.28500000000001,to:64.295}],nucleus:"13C",solvent:"toluene- d\u2088",id:"af331dd1-185b-401d-a2e1-b2c1aa92ee65"},{names:["H grease"],smiles:"",ranges:[{signals:[{delta:30.31,assignment:"CH\u2082"}],from:30.305,to:30.314999999999998}],nucleus:"13C",solvent:"toluene- d\u2088",id:"331dd118-5b40-4da2-a1b2-c1aa92ee6524"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:131.72,assignment:"C"}],from:131.715,to:131.725},{signals:[{delta:16.84,assignment:"CH\u2083"}],from:16.835,to:16.845}],nucleus:"13C",solvent:"toluene- d\u2088",id:"1dd1185b-401d-42e1-b2c1-aa92ee6524e2"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.34,assignment:"CH\u2083"}],from:14.334999999999999,to:14.345},{signals:[{delta:23.12,assignment:"CH\u2082(2,5)"}],from:23.115000000000002,to:23.125},{signals:[{delta:32.06,assignment:"CH\u2082(3,4)"}],from:32.055,to:32.065000000000005}],nucleus:"13C",solvent:"toluene- d\u2088",id:"d1185b40-1da2-41b2-81aa-92ee6524e29b"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:1.99,assignment:"CH\u2083"}],from:1.985,to:1.9949999999999999}],nucleus:"13C",solvent:"toluene- d\u2088",id:"185b401d-a2e1-42c1-aa92-ee6524e29b74"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.8,assignment:"CH\u2083"}],from:36.794999999999995,to:36.805}],nucleus:"13C",solvent:"toluene- d\u2088",id:"5b401da2-e1b2-41aa-92ee-6524e29b749f"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.57,assignment:"CH(2)"}],from:135.565,to:135.575},{signals:[{delta:122.13,assignment:"CH(4,5)"}],from:122.125,to:122.13499999999999}],nucleus:"13C",solvent:"toluene- d\u2088",id:"401da2e1-b2c1-4a92-ae65-24e29b749f72"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.34,assignment:"CH\u2084"}],from:-4.345,to:-4.335}],nucleus:"13C",solvent:"toluene- d\u2088",id:"1da2e1b2-c1aa-42ee-a524-e29b749f721b"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.9,assignment:"CH\u2083"}],from:49.894999999999996,to:49.905}],nucleus:"13C",solvent:"toluene- d\u2088",id:"a2e1b2c1-aa92-4e65-a4e2-9b749f721baa"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:61.14,assignment:"CH\u2083"}],from:61.135,to:61.145}],nucleus:"13C",solvent:"toluene- d\u2088",id:"e1b2c1aa-92ee-4524-a29b-749f721baa00"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.27,assignment:"CH\u2083"}],from:14.264999999999999,to:14.275},{signals:[{delta:22.79,assignment:"CH\u2082(2,4)"}],from:22.785,to:22.794999999999998},{signals:[{delta:34.54,assignment:"CH\u2082(3)"}],from:34.535,to:34.545}],nucleus:"13C",solvent:"toluene- d\u2088",id:"b2c1aa92-ee65-44e2-9b74-9f721baa00e4"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.65,assignment:"CH\u2083"}],from:16.645,to:16.654999999999998},{signals:[{delta:16.63,assignment:"CH\u2082"}],from:16.625,to:16.634999999999998}],nucleus:"13C",solvent:"toluene- d\u2088",id:"c1aa92ee-6524-429b-b49f-721baa00e438"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.24,assignment:"CH\u2083"}],from:25.235,to:25.244999999999997},{signals:[{delta:64.12,assignment:"CH"}],from:64.11500000000001,to:64.125}],nucleus:"13C",solvent:"toluene- d\u2088",id:"aa92ee65-24e2-4b74-9f72-1baa00e43862"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.32,assignment:"CH\u2083"}],from:19.315,to:19.325},{signals:[{delta:115.89,assignment:"CH\u2082"}],from:115.885,to:115.895},{signals:[{delta:133.61,assignment:"CH"}],from:133.60500000000002,to:133.615}],nucleus:"13C",solvent:"toluene- d\u2088",id:"92ee6524-e29b-449f-b21b-aa00e43862cd"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:150.25,assignment:"CH(2,6)"}],from:150.245,to:150.255},{signals:[{delta:123.46,assignment:"CH(3,5)"}],from:123.455,to:123.46499999999999},{signals:[{delta:135.17,assignment:"CH(4)"}],from:135.165,to:135.17499999999998}],nucleus:"13C",solvent:"toluene- d\u2088",id:"ee6524e2-9b74-4f72-9baa-00e43862cd8c"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:117.61,assignment:"CH(2,5)"}],from:117.605,to:117.615},{signals:[{delta:108.15,assignment:"CH(3,4)"}],from:108.14500000000001,to:108.155}],nucleus:"13C",solvent:"toluene- d\u2088",id:"6524e29b-749f-421b-aa00-e43862cd8c69"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:47.12,assignment:"CH\u2082(2,5)"}],from:47.114999999999995,to:47.125},{signals:[{delta:25.75,assignment:"CH\u2082(3,4)"}],from:25.745,to:25.755}],nucleus:"13C",solvent:"toluene- d\u2088",id:"24e29b74-9f72-4baa-80e4-3862cd8c69c4"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:1.37,assignment:"CH\u2083"}],from:1.3650000000000002,to:1.375}],nucleus:"13C",solvent:"toluene- d\u2088",id:"e29b749f-721b-4a00-a438-62cd8c69c4f2"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:67.75,assignment:"CH\u2082(2,5)"}],from:67.745,to:67.755},{signals:[{delta:25.79,assignment:"CH\u2082(3,4)"}],from:25.785,to:25.794999999999998}],nucleus:"13C",solvent:"toluene- d\u2088",id:"9b749f72-1baa-40e4-b862-cd8c69c4f246"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.37,assignment:"CH\u2083"}],from:21.365000000000002,to:21.375},{signals:[{delta:137.84,assignment:"C(1)"}],from:137.835,to:137.845},{signals:[{delta:129.33,assignment:"CH(2,6)"}],from:129.32500000000002,to:129.335},{signals:[{delta:128.51,assignment:"CH(3,5)"}],from:128.505,to:128.515},{signals:[{delta:125.66,assignment:"CH(4)"}],from:125.655,to:125.66499999999999}],nucleus:"13C",solvent:"toluene- d\u2088",id:"749f721b-aa00-4438-a2cd-8c69c4f2466a"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:12.39,assignment:"CH\u2083"}],from:12.385,to:12.395000000000001},{signals:[{delta:46.82,assignment:"CH\u2082"}],from:46.815,to:46.825}],nucleus:"13C",solvent:"toluene- d\u2088",id:"9f721baa-00e4-4862-8d8c-69c4f2466afe"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:175.82,assignment:"CO"}],from:175.815,to:175.825},{signals:[{delta:20.37,assignment:"CH\u2083"}],from:20.365000000000002,to:20.375}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"721baa00-e438-42cd-8c69-c4f2466afe4e"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:204.43,assignment:"CO"}],from:204.425,to:204.435},{signals:[{delta:30.14,assignment:"CH\u2083"}],from:30.135,to:30.145}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"1baa00e4-3862-4d8c-a9c4-f2466afe4ef8"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:116.02,assignment:"CN"}],from:116.015,to:116.02499999999999},{signals:[{delta:.2,assignment:"CH\u2083"}],from:.195,to:.20500000000000002}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"aa00e438-62cd-4c69-84f2-466afe4ef8bd"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.62,assignment:"CH"}],from:128.615,to:128.625}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"00e43862-cd8c-49c4-b246-6afe4ef8bdc1"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:68.19,assignment:"(CH\u2083)\u2083C"}],from:68.185,to:68.195},{signals:[{delta:30.47,assignment:"(CH\u2083)\u2083C"}],from:30.465,to:30.474999999999998}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"e43862cd-8c69-44f2-866a-fe4ef8bdc134"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:124.76,assignment:"CO\u2082"}],from:124.75500000000001,to:124.765}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"3862cd8c-69c4-4246-aafe-4ef8bdc134db"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:192.69,assignment:"CS\u2082"}],from:192.685,to:192.695}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"62cd8c69-c4f2-466a-be4e-f8bdc134dbd5"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.44,assignment:"CCl\u2084"}],from:96.435,to:96.445}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"cd8c69c4-f246-4afe-8ef8-bdc134dbd5ce"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:77.79,assignment:"CH"}],from:77.78500000000001,to:77.795}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"8c69c4f2-466a-4e4e-b8bd-c134dbd5ce1c"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:70.59,assignment:"CH\u2082"}],from:70.58500000000001,to:70.595}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"69c4f246-6afe-4ef8-bdc1-34dbd5ce1caa"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.23,assignment:"CH\u2082"}],from:27.225,to:27.235}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"c4f2466a-fe4e-48bd-8134-dbd5ce1caa3f"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:43.59,assignment:"CH\u2082"}],from:43.585,to:43.595000000000006}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"f2466afe-4ef8-4dc1-b4db-d5ce1caa3f78"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:53.46,assignment:"CH\u2082"}],from:53.455,to:53.465}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"466afe4e-f8bd-4134-9bd5-ce1caa3f787b"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.46,assignment:"CH\u2083"}],from:15.455,to:15.465000000000002},{signals:[{delta:65.94,assignment:"CH\u2082"}],from:65.935,to:65.945}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"6afe4ef8-bdc1-44db-95ce-1caa3f787be8"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.66,assignment:"CH\u2083"}],from:58.654999999999994,to:58.665},{signals:[{delta:70.87,assignment:"CH\u2082"}],from:70.86500000000001,to:70.875},{signals:[{delta:72.35,assignment:"CH\u2082"}],from:72.345,to:72.35499999999999}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"fe4ef8bd-c134-4bd5-8e1c-aa3f787be837"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:162.13,assignment:"CH"}],from:162.125,to:162.135},{signals:[{delta:35.25,assignment:"CH\u2083"}],from:35.245,to:35.255},{signals:[{delta:30.72,assignment:"CH\u2083"}],from:30.715,to:30.724999999999998}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"4ef8bdc1-34db-45ce-9caa-3f787be83704"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.16,assignment:"CH\u2082"}],from:67.155,to:67.16499999999999}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"f8bdc134-dbd5-4e1c-aa3f-787be8370418"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.68,assignment:"CH\u2083"}],from:58.675,to:58.685},{signals:[{delta:72.21,assignment:"CH\u2082"}],from:72.205,to:72.21499999999999}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"bdc134db-d5ce-4caa-bf78-7be8370418e3"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.96,assignment:"CH\u2083"}],from:6.955,to:6.965}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"c134dbd5-ce1c-4a3f-b87b-e8370418e366"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.72,assignment:"CH\u2083"}],from:18.715,to:18.724999999999998},{signals:[{delta:57.86,assignment:"CH\u2082"}],from:57.855,to:57.865}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"34dbd5ce-1caa-4f78-bbe8-370418e366af"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:20.56,assignment:"CH\u2083CO"}],from:20.555,to:20.564999999999998},{signals:[{delta:170.44,assignment:"CO"}],from:170.435,to:170.445},{signals:[{delta:60.21,assignment:"CH\u2082"}],from:60.205,to:60.215},{signals:[{delta:14.19,assignment:"CH\u2083"}],from:14.184999999999999,to:14.195}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"dbd5ce1c-aa3f-487b-a837-0418e366affb"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:122.96,assignment:"CH\u2082"}],from:122.955,to:122.96499999999999}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"d5ce1caa-3f78-4be8-b704-18e366affb14"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.34,assignment:"CH\u2082"}],from:64.33500000000001,to:64.345}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"ce1caa3f-787b-4837-8418-e366affb1482"},{names:["H grease"],smiles:"",ranges:[{signals:[{delta:30.22,assignment:"CH\u2082"}],from:30.215,to:30.224999999999998}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"1caa3f78-7be8-4704-98e3-66affb148266"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:131.79,assignment:"C"}],from:131.785,to:131.795},{signals:[{delta:16.95,assignment:"CH\u2083"}],from:16.945,to:16.955}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"aa3f787b-e837-4418-a366-affb14826665"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.32,assignment:"CH\u2083"}],from:14.315,to:14.325000000000001},{signals:[{delta:23.04,assignment:"CH\u2082(2,5)"}],from:23.035,to:23.044999999999998},{signals:[{delta:31.96,assignment:"CH\u2082(3,4)"}],from:31.955000000000002,to:31.965}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"3f787be8-3704-48e3-a6af-fb14826665f0"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:2.05,assignment:"CH\u2083"}],from:2.045,to:2.0549999999999997}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"787be837-0418-4366-affb-14826665f033"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.88,assignment:"CH\u2083"}],from:36.875,to:36.885000000000005}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"7be83704-18e3-46af-bb14-826665f03331"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.76,assignment:"CH(2)"}],from:135.755,to:135.765},{signals:[{delta:122.16,assignment:"CH(4,5)"}],from:122.155,to:122.16499999999999}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"e8370418-e366-4ffb-9482-6665f03331e9"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.29,assignment:"CH\u2084"}],from:-4.295,to:-4.285}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"370418e3-66af-4b14-8266-65f03331e951"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.97,assignment:"CH\u2083"}],from:49.964999999999996,to:49.975}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"0418e366-affb-4482-a665-f03331e9513a"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:61.16,assignment:"CH\u2083"}],from:61.154999999999994,to:61.165}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"18e366af-fb14-4266-a5f0-3331e9513a0c"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.25,assignment:"CH\u2083"}],from:14.245,to:14.255},{signals:[{delta:22.72,assignment:"CH\u2082(2,4)"}],from:22.715,to:22.724999999999998},{signals:[{delta:34.45,assignment:"CH\u2082(3)"}],from:34.445,to:34.455000000000005}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"e366affb-1482-4665-b033-31e9513a0c8b"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.66,assignment:"CH\u2083"}],from:16.655,to:16.665},{signals:[{delta:16.6,assignment:"CH\u2082"}],from:16.595000000000002,to:16.605}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"66affb14-8266-45f0-b331-e9513a0c8bb3"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.18,assignment:"CH\u2083"}],from:25.175,to:25.185},{signals:[{delta:64.23,assignment:"CH"}],from:64.22500000000001,to:64.235}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"affb1482-6665-4033-b1e9-513a0c8bb316"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.38,assignment:"CH\u2083"}],from:19.375,to:19.384999999999998},{signals:[{delta:115.92,assignment:"CH\u2082"}],from:115.915,to:115.925},{signals:[{delta:133.69,assignment:"CH"}],from:133.685,to:133.695}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"fb148266-65f0-4331-a951-3a0c8bb316a4"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:150.27,assignment:"CH(2,6)"}],from:150.26500000000001,to:150.275},{signals:[{delta:123.58,assignment:"CH(3,5)"}],from:123.575,to:123.585},{signals:[{delta:135.28,assignment:"CH(4)"}],from:135.275,to:135.285}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"14826665-f033-41e9-913a-0c8bb316a48e"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:117.78,assignment:"CH(2,5)"}],from:117.775,to:117.785},{signals:[{delta:108.21,assignment:"CH(3,4)"}],from:108.205,to:108.21499999999999}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"826665f0-3331-4951-ba0c-8bb316a48e3d"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:46.86,assignment:"CH\u2082(2,5)"}],from:46.855,to:46.865},{signals:[{delta:25.65,assignment:"CH\u2082(3,4)"}],from:25.645,to:25.654999999999998}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"6665f033-31e9-413a-8c8b-b316a48e3d69"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:1.38,assignment:"CH\u2083"}],from:1.375,to:1.3849999999999998}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"65f03331-e951-4a0c-8bb3-16a48e3d6932"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:67.8,assignment:"CH\u2082(2,5)"}],from:67.795,to:67.80499999999999},{signals:[{delta:25.72,assignment:"CH\u2082(3,4)"}],from:25.715,to:25.724999999999998}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"f03331e9-513a-4c8b-b316-a48e3d6932c7"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.1,assignment:"CH\u2083"}],from:21.095000000000002,to:21.105},{signals:[{delta:137.91,assignment:"C(1)"}],from:137.905,to:137.915},{signals:[{delta:129.33,assignment:"CH(2,6)"}],from:129.32500000000002,to:129.335},{signals:[{delta:128.56,assignment:"CH(3,5)"}],from:128.555,to:128.565},{signals:[{delta:125.68,assignment:"CH(4)"}],from:125.67500000000001,to:125.685}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"3331e951-3a0c-4bb3-96a4-8e3d6932c7e1"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:12.35,assignment:"CH\u2083"}],from:12.344999999999999,to:12.355},{signals:[{delta:46.77,assignment:"CH\u2082"}],from:46.765,to:46.775000000000006}],nucleus:"13C",solvent:"C\u2086D\u2086",id:"31e9513a-0c8b-4316-a48e-3d6932c7e1c5"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:175.67,assignment:"CO"}],from:175.665,to:175.67499999999998},{signals:[{delta:20.4,assignment:"CH\u2083"}],from:20.395,to:20.404999999999998}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"e9513a0c-8bb3-46a4-8e3d-6932c7e1c5ff"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:204.83,assignment:"CO"}],from:204.82500000000002,to:204.835},{signals:[{delta:30.12,assignment:"CH\u2083"}],from:30.115000000000002,to:30.125}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"513a0c8b-b316-448e-bd69-32c7e1c5ffec"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:115.93,assignment:"CN"}],from:115.92500000000001,to:115.935},{signals:[{delta:.63,assignment:"CH\u2083"}],from:.625,to:.635}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"3a0c8bb3-16a4-4e3d-a932-c7e1c5ffeca9"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.38,assignment:"CH"}],from:128.375,to:128.385}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"0c8bb316-a48e-4d69-b2c7-e1c5ffeca9e0"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:68.19,assignment:"(CH\u2083)\u2083C"}],from:68.185,to:68.195},{signals:[{delta:31.13,assignment:"(CH\u2083)\u2083C"}],from:31.125,to:31.134999999999998}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"8bb316a4-8e3d-4932-87e1-c5ffeca9e05e"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:126.08,assignment:"CO\u2082"}],from:126.075,to:126.085}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"b316a48e-3d69-42c7-a1c5-ffeca9e05e44"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:192.49,assignment:"CS\u2082"}],from:192.485,to:192.495}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"16a48e3d-6932-47e1-85ff-eca9e05e44ce"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.38,assignment:"CCl\u2084"}],from:96.375,to:96.38499999999999}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"a48e3d69-32c7-41c5-bfec-a9e05e44ce1a"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:77.67,assignment:"CH"}],from:77.665,to:77.675}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"8e3d6932-c7e1-45ff-aca9-e05e44ce1a9c"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:70.55,assignment:"CH\u2082"}],from:70.545,to:70.55499999999999}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"3d6932c7-e1c5-4fec-a9e0-5e44ce1a9c5a"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:26.99,assignment:"CH\u2082"}],from:26.985,to:26.994999999999997}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"6932c7e1-c5ff-4ca9-a05e-44ce1a9c5a20"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:43.6,assignment:"CH\u2082"}],from:43.595,to:43.605000000000004}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"32c7e1c5-ffec-49e0-9e44-ce1a9c5a2033"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:53.54,assignment:"CH\u2082"}],from:53.535,to:53.545}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"c7e1c5ff-eca9-405e-84ce-1a9c5a203311"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.35,assignment:"CH\u2083"}],from:15.344999999999999,to:15.355},{signals:[{delta:65.79,assignment:"CH\u2082"}],from:65.78500000000001,to:65.795}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"e1c5ffec-a9e0-4e44-8e1a-9c5a203311ee"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.42,assignment:"CH\u2083"}],from:58.415,to:58.425000000000004},{signals:[{delta:70.56,assignment:"CH\u2082"}],from:70.555,to:70.565},{signals:[{delta:72.07,assignment:"CH\u2082"}],from:72.065,to:72.07499999999999}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"c5ffeca9-e05e-44ce-9a9c-5a203311eec0"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:162.01,assignment:"CH"}],from:162.005,to:162.015},{signals:[{delta:35.45,assignment:"CH\u2083"}],from:35.445,to:35.455000000000005},{signals:[{delta:30.71,assignment:"CH\u2083"}],from:30.705000000000002,to:30.715}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"ffeca9e0-5e44-4e1a-9c5a-203311eec044"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:66.95,assignment:"CH\u2082"}],from:66.94500000000001,to:66.955}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"eca9e05e-44ce-4a9c-9a20-3311eec044ca"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.31,assignment:"CH\u2083"}],from:58.305,to:58.315000000000005},{signals:[{delta:71.81,assignment:"CH\u2082"}],from:71.805,to:71.815}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"a9e05e44-ce1a-4c5a-a033-11eec044ca86"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.91,assignment:"CH\u2083"}],from:6.905,to:6.915}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"e05e44ce-1a9c-4a20-b311-eec044ca860c"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.55,assignment:"CH\u2083"}],from:18.545,to:18.555},{signals:[{delta:57.63,assignment:"CH\u2082"}],from:57.625,to:57.635000000000005}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"5e44ce1a-9c5a-4033-91ee-c044ca860cd2"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:20.5,assignment:"CH\u2083CO"}],from:20.495,to:20.505},{signals:[{delta:170.2,assignment:"CO"}],from:170.195,to:170.20499999999998},{signals:[{delta:60.06,assignment:"CH\u2082"}],from:60.055,to:60.065000000000005},{signals:[{delta:14.07,assignment:"CH\u2083"}],from:14.065,to:14.075000000000001}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"44ce1a9c-5a20-4311-aec0-44ca860cd2f9"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:122.95,assignment:"CH\u2082"}],from:122.94500000000001,to:122.955}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"ce1a9c5a-2033-41ee-8044-ca860cd2f971"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.03,assignment:"CH\u2082"}],from:64.025,to:64.035}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"1a9c5a20-3311-4ec0-84ca-860cd2f97164"},{names:["H grease"],smiles:"",ranges:[{signals:[{delta:30.11,assignment:"CH\u2082"}],from:30.105,to:30.115}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"9c5a2033-11ee-4044-8a86-0cd2f97164e1"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:131.54,assignment:"C"}],from:131.535,to:131.545},{signals:[{delta:16.68,assignment:"CH\u2083"}],from:16.675,to:16.685}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"5a203311-eec0-44ca-860c-d2f97164e10d"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.18,assignment:"CH\u2083"}],from:14.174999999999999,to:14.185},{signals:[{delta:22.86,assignment:"CH\u2082(2,5)"}],from:22.855,to:22.865},{signals:[{delta:31.77,assignment:"CH\u2082(3,4)"}],from:31.765,to:31.775}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"203311ee-c044-4a86-8cd2-f97164e10d7c"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:1.92,assignment:"CH\u2083"}],from:1.915,to:1.9249999999999998}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"cb05f283-20c3-4974-9994-f9494cf83777"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.64,assignment:"CH\u2083"}],from:36.635,to:36.645}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"05f28320-c349-4499-94f9-494cf83777f7"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.5,assignment:"CH(2)"}],from:135.495,to:135.505},{signals:[{delta:121.96,assignment:"CH(4,5)"}],from:121.955,to:121.96499999999999}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"f28320c3-4974-4994-b949-4cf83777f76c"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.33,assignment:"CH\u2084"}],from:-4.335,to:-4.325}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"8320c349-7499-44f9-894c-f83777f76c28"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.66,assignment:"CH\u2083"}],from:49.654999999999994,to:49.665}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"20c34974-9994-4949-8cf8-3777f76c2873"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:61.68,assignment:"CH\u2083"}],from:61.675,to:61.685}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"c3497499-94f9-494c-b837-77f76c287326"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.1,assignment:"CH\u2083"}],from:14.094999999999999,to:14.105},{signals:[{delta:22.54,assignment:"CH\u2082(2,4)"}],from:22.535,to:22.544999999999998},{signals:[{delta:34.26,assignment:"CH\u2082(3)"}],from:34.254999999999995,to:34.265}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"49749994-f949-4cf8-b777-f76c28732696"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.56,assignment:"CH\u2083"}],from:16.555,to:16.564999999999998},{signals:[{delta:16.48,assignment:"CH\u2082"}],from:16.475,to:16.485}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"749994f9-494c-4837-b7f7-6c2873269613"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.14,assignment:"CH\u2083"}],from:25.135,to:25.145},{signals:[{delta:64.18,assignment:"CH"}],from:64.17500000000001,to:64.185}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"9994f949-4cf8-4777-b76c-2873269613b1"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.32,assignment:"CH\u2083"}],from:19.315,to:19.325},{signals:[{delta:115.86,assignment:"CH\u2082"}],from:115.855,to:115.865},{signals:[{delta:133.57,assignment:"CH"}],from:133.565,to:133.575}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"94f9494c-f837-47f7-ac28-73269613b16b"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:149.93,assignment:"CH(2,6)"}],from:149.925,to:149.935},{signals:[{delta:123.49,assignment:"CH(3,5)"}],from:123.485,to:123.49499999999999},{signals:[{delta:135.32,assignment:"CH(4)"}],from:135.315,to:135.325}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"f9494cf8-3777-476c-a873-269613b16b7c"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:117.65,assignment:"CH(2,5)"}],from:117.64500000000001,to:117.655},{signals:[{delta:108.03,assignment:"CH(3,4)"}],from:108.025,to:108.035}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"494cf837-77f7-4c28-b326-9613b16b7c61"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:46.75,assignment:"CH\u2082(2,5)"}],from:46.745,to:46.755},{signals:[{delta:25.59,assignment:"CH\u2082(3,4)"}],from:25.585,to:25.595}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"4cf83777-f76c-4873-a696-13b16b7c6188"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:1.09,assignment:"CH\u2083"}],from:1.0850000000000002,to:1.095}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"f83777f7-6c28-4326-9613-b16b7c61884d"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:67.64,assignment:"CH\u2082(2,5)"}],from:67.635,to:67.645},{signals:[{delta:25.68,assignment:"CH\u2082(3,4)"}],from:25.675,to:25.685}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"3777f76c-2873-4696-93b1-6b7c61884dc0"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.23,assignment:"CH\u2083"}],from:21.225,to:21.235},{signals:[{delta:137.65,assignment:"C(1)"}],from:137.645,to:137.655},{signals:[{delta:129.12,assignment:"CH(2,6)"}],from:129.115,to:129.125},{signals:[{delta:128.31,assignment:"CH(3,5)"}],from:128.305,to:128.315},{signals:[{delta:125.43,assignment:"CH(4)"}],from:125.42500000000001,to:125.435}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"77f76c28-7326-4613-b16b-7c61884dc0b7"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:11.87,assignment:"CH\u2083"}],from:11.864999999999998,to:11.875},{signals:[{delta:46.36,assignment:"CH\u2082"}],from:46.355,to:46.365}],nucleus:"13C",solvent:"C\u2086D\u2085Cl",id:"f76c2873-2696-43b1-ab7c-61884dc0b7c8"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:172.31,assignment:"CO"}],from:172.305,to:172.315},{signals:[{delta:20.51,assignment:"CH\u2083"}],from:20.505000000000003,to:20.515}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"6c287326-9613-416b-bc61-884dc0b7c8ed"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:205.87,assignment:"CO"}],from:205.865,to:205.875},{signals:[{delta:30.6,assignment:"CH\u2083"}],from:30.595000000000002,to:30.605}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"28732696-13b1-4b7c-a188-4dc0b7c8ed11"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:117.6,assignment:"CN"}],from:117.595,to:117.60499999999999},{signals:[{delta:1.12,assignment:"CH\u2083"}],from:1.1150000000000002,to:1.125}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"73269613-b16b-4c61-884d-c0b7c8ed11a2"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:129.15,assignment:"CH"}],from:129.145,to:129.155}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"269613b1-6b7c-4188-8dc0-b7c8ed11a2e9"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:68.13,assignment:"(CH\u2083)\u2083C"}],from:68.125,to:68.13499999999999},{signals:[{delta:30.72,assignment:"(CH\u2083)\u2083C"}],from:30.715,to:30.724999999999998}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"9613b16b-7c61-484d-80b7-c8ed11a2e930"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:125.81,assignment:"CO\u2082"}],from:125.805,to:125.815}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"13b16b7c-6188-4dc0-b7c8-ed11a2e930a6"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:193.58,assignment:"CS\u2082"}],from:193.57500000000002,to:193.585}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"b16b7c61-884d-40b7-88ed-11a2e930a6ce"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.65,assignment:"CCl\u2084"}],from:96.64500000000001,to:96.655}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"6b7c6188-4dc0-47c8-ad11-a2e930a6ce8e"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:79.19,assignment:"CH"}],from:79.185,to:79.195}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"7c61884d-c0b7-48ed-91a2-e930a6ce8e3c"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:71.25,assignment:"CH\u2082"}],from:71.245,to:71.255}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"61884dc0-b7c8-4d11-a2e9-30a6ce8e3c6f"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.51,assignment:"CH\u2082"}],from:27.505000000000003,to:27.515}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"884dc0b7-c8ed-41a2-a930-a6ce8e3c6f2d"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:45.25,assignment:"CH\u2082"}],from:45.245,to:45.255}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"4dc0b7c8-ed11-42e9-b0a6-ce8e3c6f2d02"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:54.95,assignment:"CH\u2082"}],from:54.945,to:54.955000000000005}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"c0b7c8ed-11a2-4930-a6ce-8e3c6f2d023c"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.78,assignment:"CH\u2083"}],from:15.774999999999999,to:15.785},{signals:[{delta:66.12,assignment:"CH\u2082"}],from:66.11500000000001,to:66.125}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"b7c8ed11-a2e9-40a6-8e8e-3c6f2d023ccd"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.77,assignment:"CH\u2083"}],from:58.765,to:58.775000000000006},{signals:[{delta:71.03,assignment:"CH\u2082"}],from:71.025,to:71.035},{signals:[{delta:72.63,assignment:"CH\u2082"}],from:72.625,to:72.63499999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"c8ed11a2-e930-46ce-8e3c-6f2d023ccd9a"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:162.79,assignment:"CH"}],from:162.785,to:162.795},{signals:[{delta:36.15,assignment:"CH\u2083"}],from:36.144999999999996,to:36.155},{signals:[{delta:31.03,assignment:"CH\u2083"}],from:31.025000000000002,to:31.035}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"ed11a2e9-30a6-4e8e-bc6f-2d023ccd9af3"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.6,assignment:"CH\u2082"}],from:67.595,to:67.60499999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"11a2e930-a6ce-4e3c-af2d-023ccd9af36e"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.45,assignment:"CH\u2083"}],from:58.445,to:58.455000000000005},{signals:[{delta:72.47,assignment:"CH\u2082"}],from:72.465,to:72.475}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"a2e930a6-ce8e-4c6f-ad02-3ccd9af36ed6"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.88,assignment:"CH\u2083"}],from:6.875,to:6.885}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"e930a6ce-8e3c-4f2d-823c-cd9af36ed649"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.89,assignment:"CH\u2083"}],from:18.885,to:18.895},{signals:[{delta:57.72,assignment:"CH\u2082"}],from:57.714999999999996,to:57.725}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"30a6ce8e-3c6f-4d02-bccd-9af36ed64953"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:20.83,assignment:"CH\u2083CO"}],from:20.825,to:20.834999999999997},{signals:[{delta:170.96,assignment:"CO"}],from:170.955,to:170.965},{signals:[{delta:60.56,assignment:"CH\u2082"}],from:60.555,to:60.565000000000005},{signals:[{delta:14.5,assignment:"CH\u2083"}],from:14.495,to:14.505}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"a6ce8e3c-6f2d-423c-8d9a-f36ed64953f1"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:123.47,assignment:"CH\u2082"}],from:123.465,to:123.475}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"ce8e3c6f-2d02-4ccd-9af3-6ed64953f178"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.26,assignment:"CH\u2082"}],from:64.25500000000001,to:64.265}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"8e3c6f2d-023c-4d9a-b36e-d64953f1786e"},{names:["H grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"3c6f2d02-3ccd-4af3-aed6-4953f1786e71"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:132.22,assignment:"C"}],from:132.215,to:132.225},{signals:[{delta:16.86,assignment:"CH\u2083"}],from:16.855,to:16.865}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"6f2d023c-cd9a-436e-9649-53f1786e7183"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.34,assignment:"CH\u2083"}],from:14.334999999999999,to:14.345},{signals:[{delta:23.28,assignment:"CH\u2082(2,5)"}],from:23.275000000000002,to:23.285},{signals:[{delta:32.3,assignment:"CH\u2082(3,4)"}],from:32.294999999999995,to:32.305}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"2d023ccd-9af3-4ed6-8953-f1786e7183fa"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:2.01,assignment:"CH\u2083"}],from:2.005,to:2.0149999999999997}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"023ccd9a-f36e-4649-93f1-786e7183faa3"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:37.04,assignment:"CH\u2083"}],from:37.035,to:37.045}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"3ccd9af3-6ed6-4953-b178-6e7183faa3f0"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.89,assignment:"CH(2)"}],from:135.885,to:135.89499999999998},{signals:[{delta:122.31,assignment:"CH(4,5)"}],from:122.305,to:122.315}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"cd9af36e-d649-43f1-b86e-7183faa3f05e"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-5.33,assignment:"CH\u2084"}],from:-5.335,to:-5.325}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"9af36ed6-4953-4178-ae71-83faa3f05e23"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.77,assignment:"CH\u2083"}],from:49.765,to:49.775000000000006}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"f36ed649-53f1-486e-b183-faa3f05e2352"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:63.21,assignment:"CH\u2083"}],from:63.205,to:63.215}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"6ed64953-f178-4e71-83fa-a3f05e2352d3"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.29,assignment:"CH\u2083"}],from:14.284999999999998,to:14.295},{signals:[{delta:22.98,assignment:"CH\u2082(2,4)"}],from:22.975,to:22.985},{signals:[{delta:34.83,assignment:"CH\u2082(3)"}],from:34.824999999999996,to:34.835}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"d64953f1-786e-4183-baa3-f05e2352d3d7"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.68,assignment:"CH\u2083"}],from:16.675,to:16.685},{signals:[{delta:16.78,assignment:"CH\u2082"}],from:16.775000000000002,to:16.785}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"4953f178-6e71-43fa-a3f0-5e2352d3d7f3"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.67,assignment:"CH\u2083"}],from:25.665000000000003,to:25.675},{signals:[{delta:63.85,assignment:"CH"}],from:63.845,to:63.855000000000004}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"53f1786e-7183-4aa3-b05e-2352d3d7f3cd"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.42,assignment:"CH\u2083"}],from:19.415000000000003,to:19.425},{signals:[{delta:116.03,assignment:"CH\u2082"}],from:116.025,to:116.035},{signals:[{delta:134.34,assignment:"CH"}],from:134.335,to:134.345}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"f1786e71-83fa-43f0-9e23-52d3d7f3cd89"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:150.67,assignment:"CH(2,6)"}],from:150.665,to:150.67499999999998},{signals:[{delta:124.57,assignment:"CH(3,5)"}],from:124.565,to:124.57499999999999},{signals:[{delta:136.56,assignment:"CH(4)"}],from:136.555,to:136.565}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"786e7183-faa3-405e-a352-d3d7f3cd8970"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:117.98,assignment:"CH(2,5)"}],from:117.97500000000001,to:117.985},{signals:[{delta:108.04,assignment:"CH(3,4)"}],from:108.03500000000001,to:108.045}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"6e7183fa-a3f0-4e23-92d3-d7f3cd897017"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"7183faa3-f05e-4352-93d7-f3cd897017ac"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:1.4,assignment:"CH\u2083"}],from:1.395,to:1.4049999999999998}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"83faa3f0-5e23-42d3-97f3-cd897017ac19"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:68.07,assignment:"CH\u2082(2,5)"}],from:68.065,to:68.07499999999999},{signals:[{delta:26.15,assignment:"CH\u2082(3,4)"}],from:26.145,to:26.154999999999998}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"faa3f05e-2352-43d7-b3cd-897017ac1924"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.46,assignment:"CH\u2083"}],from:21.455000000000002,to:21.465},{signals:[{delta:138.48,assignment:"C(1)"}],from:138.475,to:138.48499999999999},{signals:[{delta:129.76,assignment:"CH(2,6)"}],from:129.755,to:129.765},{signals:[{delta:129.03,assignment:"CH(3,5)"}],from:129.025,to:129.035},{signals:[{delta:126.12,assignment:"CH(4)"}],from:126.11500000000001,to:126.125}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"a3f05e23-52d3-47f3-8d89-7017ac19249b"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:12.49,assignment:"CH\u2083"}],from:12.485,to:12.495000000000001},{signals:[{delta:47.07,assignment:"CH\u2082"}],from:47.065,to:47.075}],nucleus:"13C",solvent:"(CD\u2083)\u2082CO",id:"f05e2352-d3d7-43cd-8970-17ac19249bf2"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:171.93,assignment:"CO"}],from:171.925,to:171.935},{signals:[{delta:20.95,assignment:"CH\u2083"}],from:20.945,to:20.955}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"5e2352d3-d7f3-4d89-b017-ac19249bf2c6"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:206.31,assignment:"CO"}],from:206.305,to:206.315},{signals:[{delta:30.56,assignment:"CH\u2083"}],from:30.555,to:30.564999999999998}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"2352d3d7-f3cd-4970-97ac-19249bf2c654"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:117.91,assignment:"CN"}],from:117.905,to:117.91499999999999},{signals:[{delta:1.03,assignment:"CH\u2083"}],from:1.0250000000000001,to:1.035}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"52d3d7f3-cd89-4017-ac19-249bf2c65446"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.3,assignment:"CH"}],from:128.29500000000002,to:128.305}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"d3d7f3cd-8970-47ac-9924-9bf2c65446d5"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:66.88,assignment:"(CH\u2083)\u2083C"}],from:66.875,to:66.88499999999999},{signals:[{delta:30.38,assignment:"(CH\u2083)\u2083C"}],from:30.375,to:30.384999999999998}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"d7f3cd89-7017-4c19-a49b-f2c65446d5d7"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:124.21,assignment:"CO\u2082"}],from:124.205,to:124.21499999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"f3cd8970-17ac-4924-9bf2-c65446d5d71a"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:192.63,assignment:"CS\u2082"}],from:192.625,to:192.635}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"cd897017-ac19-449b-b2c6-5446d5d71afe"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:95.44,assignment:"CCl\u2084"}],from:95.435,to:95.445}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"897017ac-1924-4bf2-8654-46d5d71afe1d"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:79.16,assignment:"CH"}],from:79.155,to:79.16499999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"7017ac19-249b-42c6-9446-d5d71afe1d8b"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:69.85,assignment:"CH\u2082"}],from:69.845,to:69.85499999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"17ac1924-9bf2-4654-86d5-d71afe1d8b38"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:26.33,assignment:"CH\u2082"}],from:26.325,to:26.334999999999997}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"ac19249b-f2c6-4446-95d7-1afe1d8b38c0"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:45.02,assignment:"CH\u2082"}],from:45.015,to:45.025000000000006}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"19249bf2-c654-46d5-971a-fe1d8b38c030"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:54.84,assignment:"CH\u2082"}],from:54.835,to:54.845000000000006}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"249bf2c6-5446-45d7-9afe-1d8b38c03070"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.12,assignment:"CH\u2083"}],from:15.114999999999998,to:15.125},{signals:[{delta:62.05,assignment:"CH\u2082"}],from:62.044999999999995,to:62.055}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"9bf2c654-46d5-471a-be1d-8b38c03070a9"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:57.98,assignment:"CH\u2083"}],from:57.974999999999994,to:57.985},{signals:[{delta:69.54,assignment:"CH\u2082"}],from:69.53500000000001,to:69.545},{signals:[{delta:71.25,assignment:"CH\u2082"}],from:71.245,to:71.255}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"f2c65446-d5d7-4afe-9d8b-38c03070a932"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:162.29,assignment:"CH"}],from:162.285,to:162.295},{signals:[{delta:35.73,assignment:"CH\u2083"}],from:35.724999999999994,to:35.735},{signals:[{delta:30.73,assignment:"CH\u2083"}],from:30.725,to:30.735}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"c65446d5-d71a-4e1d-8b38-c03070a932f9"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:66.36,assignment:"CH\u2082"}],from:66.355,to:66.365}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"5446d5d7-1afe-4d8b-b8c0-3070a932f94a"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.03,assignment:"CH\u2083"}],from:58.025,to:58.035000000000004},{signals:[{delta:71.17,assignment:"CH\u2082"}],from:71.165,to:71.175}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"46d5d71a-fe1d-4b38-8030-70a932f94a4b"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.61,assignment:"CH\u2083"}],from:6.605,to:6.615}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"d5d71afe-1d8b-48c0-b070-a932f94a4bdd"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.51,assignment:"CH\u2083"}],from:18.505000000000003,to:18.515},{signals:[{delta:56.07,assignment:"CH\u2082"}],from:56.065,to:56.075}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"d71afe1d-8b38-4030-b0a9-32f94a4bdd84"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:20.68,assignment:"CH\u2083CO"}],from:20.675,to:20.685},{signals:[{delta:170.31,assignment:"CO"}],from:170.305,to:170.315},{signals:[{delta:59.74,assignment:"CH\u2082"}],from:59.735,to:59.745000000000005},{signals:[{delta:14.4,assignment:"CH\u2083"}],from:14.395,to:14.405000000000001}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"1afe1d8b-38c0-4070-a932-f94a4bdd84a7"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:123.52,assignment:"CH\u2082"}],from:123.515,to:123.52499999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"fe1d8b38-c030-40a9-b2f9-4a4bdd84a7aa"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:62.76,assignment:"CH\u2082"}],from:62.754999999999995,to:62.765}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"1d8b38c0-3070-4932-b94a-4bdd84a7aabc"},{names:["H grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"8b38c030-70a9-42f9-8a4b-dd84a7aabc8c"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:131.1,assignment:"C"}],from:131.095,to:131.105},{signals:[{delta:16.6,assignment:"CH\u2083"}],from:16.595000000000002,to:16.605}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"38c03070-a932-494a-8bdd-84a7aabc8c00"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:13.88,assignment:"CH\u2083"}],from:13.875,to:13.885000000000002},{signals:[{delta:22.05,assignment:"CH\u2082(2,5)"}],from:22.045,to:22.055},{signals:[{delta:30.95,assignment:"CH\u2082(3,4)"}],from:30.945,to:30.955}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"c03070a9-32f9-4a4b-9d84-a7aabc8c00bb"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:1.96,assignment:"CH\u2083"}],from:1.955,to:1.9649999999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"3070a932-f94a-4bdd-84a7-aabc8c00bb03"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.42,assignment:"CH\u2083"}],from:36.415,to:36.425000000000004}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"70a932f9-4a4b-4d84-a7aa-bc8c00bb03c3"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.15,assignment:"CH(2)"}],from:135.145,to:135.155},{signals:[{delta:121.55,assignment:"CH(4,5)"}],from:121.545,to:121.55499999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"a932f94a-4bdd-44a7-aabc-8c00bb03c376"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.01,assignment:"CH\u2084"}],from:-4.015,to:-4.005}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"32f94a4b-dd84-47aa-bc8c-00bb03c376fc"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:48.59,assignment:"CH\u2083"}],from:48.585,to:48.595000000000006}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"f94a4bdd-84a7-4abc-8c00-bb03c376fc15"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:63.28,assignment:"CH\u2083"}],from:63.275,to:63.285000000000004}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"4a4bdd84-a7aa-4c8c-80bb-03c376fc1516"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:13.28,assignment:"CH\u2083"}],from:13.274999999999999,to:13.285},{signals:[{delta:21.7,assignment:"CH\u2082(2,4)"}],from:21.695,to:21.705},{signals:[{delta:33.48,assignment:"CH\u2082(3)"}],from:33.474999999999994,to:33.485}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"4bdd84a7-aabc-4c00-bb03-c376fc151687"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.34,assignment:"CH\u2083"}],from:16.335,to:16.345},{signals:[{delta:15.67,assignment:"CH\u2082"}],from:15.665,to:15.675}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"dd84a7aa-bc8c-40bb-83c3-76fc1516875b"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.43,assignment:"CH\u2083"}],from:25.425,to:25.435},{signals:[{delta:64.92,assignment:"CH"}],from:64.915,to:64.925}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"84a7aabc-8c00-4b03-8376-fc1516875bd4"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.2,assignment:"CH\u2083"}],from:19.195,to:19.205},{signals:[{delta:116.07,assignment:"CH\u2082"}],from:116.065,to:116.07499999999999},{signals:[{delta:133.55,assignment:"CH"}],from:133.54500000000002,to:133.555}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"a7aabc8c-00bb-43c3-b6fc-1516875bd4f4"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:149.58,assignment:"CH(2,6)"}],from:149.57500000000002,to:149.585},{signals:[{delta:123.84,assignment:"CH(3,5)"}],from:123.83500000000001,to:123.845},{signals:[{delta:136.05,assignment:"CH(4)"}],from:136.04500000000002,to:136.055}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"aabc8c00-bb03-4376-bc15-16875bd4f4ad"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:117.32,assignment:"CH(2,5)"}],from:117.315,to:117.32499999999999},{signals:[{delta:107.07,assignment:"CH(3,4)"}],from:107.065,to:107.07499999999999}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"bc8c00bb-03c3-46fc-9516-875bd4f4adcc"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:46.51,assignment:"CH\u2082(2,5)"}],from:46.504999999999995,to:46.515},{signals:[{delta:25.26,assignment:"CH\u2082(3,4)"}],from:25.255000000000003,to:25.265}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"8c00bb03-c376-4c15-9687-5bd4f4adccd5"},{names:["silicone grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"00bb03c3-76fc-4516-875b-d4f4adccd515"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:67.03,assignment:"CH\u2082(2,5)"}],from:67.025,to:67.035},{signals:[{delta:25.14,assignment:"CH\u2082(3,4)"}],from:25.135,to:25.145}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"bb03c376-fc15-4687-9bd4-f4adccd515fb"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:20.99,assignment:"CH\u2083"}],from:20.985,to:20.994999999999997},{signals:[{delta:137.35,assignment:"C(1)"}],from:137.345,to:137.355},{signals:[{delta:128.88,assignment:"CH(2,6)"}],from:128.875,to:128.885},{signals:[{delta:128.18,assignment:"CH(3,5)"}],from:128.175,to:128.185},{signals:[{delta:125.29,assignment:"CH(4)"}],from:125.28500000000001,to:125.295}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"03c376fc-1516-475b-94f4-adccd515fb75"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:11.74,assignment:"CH\u2083"}],from:11.735,to:11.745000000000001},{signals:[{delta:45.74,assignment:"CH\u2082"}],from:45.735,to:45.745000000000005}],nucleus:"13C",solvent:"(CD\u2083)\u2082SO",id:"c376fc15-1687-4bd4-b4ad-ccd515fb756e"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:173.21,assignment:"CO"}],from:173.205,to:173.215},{signals:[{delta:20.73,assignment:"CH\u2083"}],from:20.725,to:20.735}],nucleus:"13C",solvent:"CD\u2083CN",id:"76fc1516-875b-44f4-adcc-d515fb756e9f"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:207.43,assignment:"CO"}],from:207.425,to:207.435},{signals:[{delta:30.91,assignment:"CH\u2083"}],from:30.905,to:30.915}],nucleus:"13C",solvent:"CD\u2083CN",id:"fc151687-5bd4-44ad-8cd5-15fb756e9f0b"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:118.26,assignment:"CN"}],from:118.25500000000001,to:118.265},{signals:[{delta:1.79,assignment:"CH\u2083"}],from:1.7850000000000001,to:1.795}],nucleus:"13C",solvent:"CD\u2083CN",id:"1516875b-d4f4-4dcc-9515-fb756e9f0bd5"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:129.32,assignment:"CH"}],from:129.315,to:129.325}],nucleus:"13C",solvent:"CD\u2083CN",id:"16875bd4-f4ad-4cd5-95fb-756e9f0bd5ae"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:68.74,assignment:"(CH\u2083)\u2083C"}],from:68.735,to:68.74499999999999},{signals:[{delta:30.68,assignment:"(CH\u2083)\u2083C"}],from:30.675,to:30.685}],nucleus:"13C",solvent:"CD\u2083CN",id:"875bd4f4-adcc-4515-bb75-6e9f0bd5ae32"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:125.89,assignment:"CO\u2082"}],from:125.885,to:125.895}],nucleus:"13C",solvent:"CD\u2083CN",id:"5bd4f4ad-ccd5-45fb-b56e-9f0bd5ae326e"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:193.6,assignment:"CS\u2082"}],from:193.595,to:193.605}],nucleus:"13C",solvent:"CD\u2083CN",id:"d4f4adcc-d515-4b75-ae9f-0bd5ae326ecd"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.68,assignment:"CCl\u2084"}],from:96.67500000000001,to:96.685}],nucleus:"13C",solvent:"CD\u2083CN",id:"f4adccd5-15fb-456e-9f0b-d5ae326ecd77"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:79.17,assignment:"CH"}],from:79.165,to:79.175}],nucleus:"13C",solvent:"CD\u2083CN",id:"adccd515-fb75-4e9f-8bd5-ae326ecd77c8"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:71.22,assignment:"CH\u2082"}],from:71.215,to:71.225}],nucleus:"13C",solvent:"CD\u2083CN",id:"ccd515fb-756e-4f0b-95ae-326ecd77c873"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.63,assignment:"CH\u2082"}],from:27.625,to:27.634999999999998}],nucleus:"13C",solvent:"CD\u2083CN",id:"d515fb75-6e9f-4bd5-ae32-6ecd77c873bd"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:45.54,assignment:"CH\u2082"}],from:45.535,to:45.545}],nucleus:"13C",solvent:"CD\u2083CN",id:"15fb756e-9f0b-45ae-b26e-cd77c873bd0c"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:55.32,assignment:"CH\u2082"}],from:55.315,to:55.325}],nucleus:"13C",solvent:"CD\u2083CN",id:"fb756e9f-0bd5-4e32-aecd-77c873bd0ca1"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.63,assignment:"CH\u2083"}],from:15.625,to:15.635000000000002},{signals:[{delta:66.32,assignment:"CH\u2082"}],from:66.315,to:66.32499999999999}],nucleus:"13C",solvent:"CD\u2083CN",id:"756e9f0b-d5ae-426e-8d77-c873bd0ca164"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.9,assignment:"CH\u2083"}],from:58.894999999999996,to:58.905},{signals:[{delta:70.99,assignment:"CH\u2082"}],from:70.985,to:70.99499999999999},{signals:[{delta:72.63,assignment:"CH\u2082"}],from:72.625,to:72.63499999999999}],nucleus:"13C",solvent:"CD\u2083CN",id:"6e9f0bd5-ae32-4ecd-b7c8-73bd0ca164c3"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:163.31,assignment:"CH"}],from:163.305,to:163.315},{signals:[{delta:36.57,assignment:"CH\u2083"}],from:36.565,to:36.575},{signals:[{delta:31.32,assignment:"CH\u2083"}],from:31.315,to:31.325}],nucleus:"13C",solvent:"CD\u2083CN",id:"9f0bd5ae-326e-4d77-8873-bd0ca164c3b1"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.72,assignment:"CH\u2082"}],from:67.715,to:67.725}],nucleus:"13C",solvent:"CD\u2083CN",id:"0bd5ae32-6ecd-47c8-b3bd-0ca164c3b10c"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.89,assignment:"CH\u2083"}],from:58.885,to:58.895},{signals:[{delta:72.47,assignment:"CH\u2082"}],from:72.465,to:72.475}],nucleus:"13C",solvent:"CD\u2083CN",id:"d5ae326e-cd77-4873-bd0c-a164c3b10cae"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.99,assignment:"CH\u2083"}],from:6.985,to:6.995}],nucleus:"13C",solvent:"CD\u2083CN",id:"ae326ecd-77c8-43bd-8ca1-64c3b10cae73"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.8,assignment:"CH\u2083"}],from:18.795,to:18.805},{signals:[{delta:57.96,assignment:"CH\u2082"}],from:57.955,to:57.965}],nucleus:"13C",solvent:"CD\u2083CN",id:"326ecd77-c873-4d0c-a164-c3b10cae7357"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:21.16,assignment:"CH\u2083CO"}],from:21.155,to:21.165},{signals:[{delta:171.68,assignment:"CO"}],from:171.675,to:171.685},{signals:[{delta:60.98,assignment:"CH\u2082"}],from:60.974999999999994,to:60.985},{signals:[{delta:14.54,assignment:"CH\u2083"}],from:14.534999999999998,to:14.545}],nucleus:"13C",solvent:"CD\u2083CN",id:"6ecd77c8-73bd-4ca1-a4c3-b10cae735773"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:123.69,assignment:"CH\u2082"}],from:123.685,to:123.695}],nucleus:"13C",solvent:"CD\u2083CN",id:"cd77c873-bd0c-4164-83b1-0cae7357738a"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.22,assignment:"CH\u2082"}],from:64.215,to:64.225}],nucleus:"13C",solvent:"CD\u2083CN",id:"77c873bd-0ca1-44c3-b10c-ae7357738a07"},{names:["H grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"CD\u2083CN",id:"c873bd0c-a164-43b1-8cae-7357738a076c"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:132.61,assignment:"C"}],from:132.60500000000002,to:132.615},{signals:[{delta:16.94,assignment:"CH\u2083"}],from:16.935000000000002,to:16.945}],nucleus:"13C",solvent:"CD\u2083CN",id:"73bd0ca1-64c3-410c-ae73-57738a076cdc"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.43,assignment:"CH\u2083"}],from:14.424999999999999,to:14.435},{signals:[{delta:23.4,assignment:"CH\u2082(2,5)"}],from:23.395,to:23.404999999999998},{signals:[{delta:32.36,assignment:"CH\u2082(3,4)"}],from:32.355,to:32.365}],nucleus:"13C",solvent:"CD\u2083CN",id:"bd0ca164-c3b1-4cae-b357-738a076cdc27"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:2.07,assignment:"CH\u2083"}],from:2.065,to:2.0749999999999997}],nucleus:"13C",solvent:"CD\u2083CN",id:"0ca164c3-b10c-4e73-9773-8a076cdc27b7"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:37.1,assignment:"CH\u2083"}],from:37.095,to:37.105000000000004}],nucleus:"13C",solvent:"CD\u2083CN",id:"a164c3b1-0cae-4357-b38a-076cdc27b760"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:136.33,assignment:"CH(2)"}],from:136.32500000000002,to:136.335},{signals:[{delta:122.78,assignment:"CH(4,5)"}],from:122.775,to:122.785}],nucleus:"13C",solvent:"CD\u2083CN",id:"64c3b10c-ae73-4773-8a07-6cdc27b76027"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.61,assignment:"CH\u2084"}],from:-4.615,to:-4.605}],nucleus:"13C",solvent:"CD\u2083CN",id:"c3b10cae-7357-438a-876c-dc27b76027d8"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.9,assignment:"CH\u2083"}],from:49.894999999999996,to:49.905}],nucleus:"13C",solvent:"CD\u2083CN",id:"b10cae73-5773-4a07-acdc-27b76027d868"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:63.66,assignment:"CH\u2083"}],from:63.654999999999994,to:63.665}],nucleus:"13C",solvent:"CD\u2083CN",id:"0cae7357-738a-476c-9c27-b76027d8686c"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.37,assignment:"CH\u2083"}],from:14.364999999999998,to:14.375},{signals:[{delta:23.08,assignment:"CH\u2082(2,4)"}],from:23.075,to:23.084999999999997},{signals:[{delta:34.89,assignment:"CH\u2082(3)"}],from:34.885,to:34.895}],nucleus:"13C",solvent:"CD\u2083CN",id:"ae735773-8a07-4cdc-a7b7-6027d8686ca0"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.73,assignment:"CH\u2083"}],from:16.725,to:16.735},{signals:[{delta:16.91,assignment:"CH\u2082"}],from:16.905,to:16.915}],nucleus:"13C",solvent:"CD\u2083CN",id:"7357738a-076c-4c27-b760-27d8686ca05b"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.55,assignment:"CH\u2083"}],from:25.545,to:25.555},{signals:[{delta:64.3,assignment:"CH"}],from:64.295,to:64.30499999999999}],nucleus:"13C",solvent:"CD\u2083CN",id:"57738a07-6cdc-47b7-a027-d8686ca05bd3"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.48,assignment:"CH\u2083"}],from:19.475,to:19.485},{signals:[{delta:116.12,assignment:"CH\u2082"}],from:116.11500000000001,to:116.125},{signals:[{delta:134.78,assignment:"CH"}],from:134.775,to:134.785}],nucleus:"13C",solvent:"CD\u2083CN",id:"738a076c-dc27-4760-a7d8-686ca05bd3d2"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:150.76,assignment:"CH(2,6)"}],from:150.755,to:150.765},{signals:[{delta:127.76,assignment:"CH(3,5)"}],from:127.75500000000001,to:127.765},{signals:[{delta:136.89,assignment:"CH(4)"}],from:136.885,to:136.89499999999998}],nucleus:"13C",solvent:"CD\u2083CN",id:"8a076cdc-27b7-4027-9868-6ca05bd3d2ad"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:118.47,assignment:"CH(2,5)"}],from:118.465,to:118.475},{signals:[{delta:108.31,assignment:"CH(3,4)"}],from:108.305,to:108.315}],nucleus:"13C",solvent:"CD\u2083CN",id:"076cdc27-b760-47d8-a86c-a05bd3d2adb9"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:47.57,assignment:"CH\u2082(2,5)"}],from:47.565,to:47.575},{signals:[{delta:26.34,assignment:"CH\u2082(3,4)"}],from:26.335,to:26.345}],nucleus:"13C",solvent:"CD\u2083CN",id:"6cdc27b7-6027-4868-aca0-5bd3d2adb937"},{names:["silicone grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"CD\u2083CN",id:"dc27b760-27d8-486c-a05b-d3d2adb93757"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:68.33,assignment:"CH\u2082(2,5)"}],from:68.325,to:68.335},{signals:[{delta:26.27,assignment:"CH\u2082(3,4)"}],from:26.265,to:26.275}],nucleus:"13C",solvent:"CD\u2083CN",id:"27b76027-d868-4ca0-9bd3-d2adb9375758"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.5,assignment:"CH\u2083"}],from:21.495,to:21.505},{signals:[{delta:138.9,assignment:"C(1)"}],from:138.895,to:138.905},{signals:[{delta:129.94,assignment:"CH(2,6)"}],from:129.935,to:129.945},{signals:[{delta:129.23,assignment:"CH(3,5)"}],from:129.225,to:129.23499999999999},{signals:[{delta:126.28,assignment:"CH(4)"}],from:126.275,to:126.285}],nucleus:"13C",solvent:"CD\u2083CN",id:"b76027d8-686c-405b-93d2-adb937575806"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:12.38,assignment:"CH\u2083"}],from:12.375,to:12.385000000000002},{signals:[{delta:47.1,assignment:"CH\u2082"}],from:47.095,to:47.105000000000004}],nucleus:"13C",solvent:"CD\u2083CN",id:"6027d868-6ca0-4bd3-92ad-b93757580605"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:177.96,assignment:"CO"}],from:177.955,to:177.965},{signals:[{delta:20.91,assignment:"CH\u2083"}],from:20.905,to:20.915}],nucleus:"13C",solvent:"TFE-d\u2083",id:"27d8686c-a05b-43d2-adb9-3757580605d7"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:32.35,assignment:"CO"}],from:32.345,to:32.355000000000004},{signals:[{delta:214.98,assignment:"CH\u2083"}],from:214.975,to:214.98499999999999}],nucleus:"13C",solvent:"TFE-d\u2083",id:"d8686ca0-5bd3-42ad-b937-57580605d76e"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:118.95,assignment:"CN"}],from:118.94500000000001,to:118.955},{signals:[{delta:1,assignment:"CH\u2083"}],from:.995,to:1.005}],nucleus:"13C",solvent:"TFE-d\u2083",id:"686ca05b-d3d2-4db9-b757-580605d76e0b"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:129.84,assignment:"CH"}],from:129.835,to:129.845}],nucleus:"13C",solvent:"TFE-d\u2083",id:"6ca05bd3-d2ad-4937-9758-0605d76e0b43"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:72.35,assignment:"(CH\u2083)\u2083C"}],from:72.345,to:72.35499999999999},{signals:[{delta:31.07,assignment:"(CH\u2083)\u2083C"}],from:31.065,to:31.075}],nucleus:"13C",solvent:"TFE-d\u2083",id:"a05bd3d2-adb9-4757-9806-05d76e0b4366"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:126.92,assignment:"CO\u2082"}],from:126.915,to:126.925}],nucleus:"13C",solvent:"TFE-d\u2083",id:"5bd3d2ad-b937-4758-8605-d76e0b4366ea"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:196.26,assignment:"CS\u2082"}],from:196.255,to:196.265}],nucleus:"13C",solvent:"TFE-d\u2083",id:"d3d2adb9-3757-4806-85d7-6e0b4366eaeb"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:97.74,assignment:"CCl\u2084"}],from:97.735,to:97.74499999999999}],nucleus:"13C",solvent:"TFE-d\u2083",id:"d2adb937-5758-4605-976e-0b4366eaeb6d"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:78.83,assignment:"CH"}],from:78.825,to:78.835}],nucleus:"13C",solvent:"TFE-d\u2083",id:"adb93757-5806-45d7-ae0b-4366eaeb6dbc"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:70.8,assignment:"CH\u2082"}],from:70.795,to:70.80499999999999}],nucleus:"13C",solvent:"TFE-d\u2083",id:"b9375758-0605-476e-8b43-66eaeb6dbc78"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:28.34,assignment:"CH\u2082"}],from:28.335,to:28.345}],nucleus:"13C",solvent:"TFE-d\u2083",id:"37575806-05d7-4e0b-8366-eaeb6dbc784b"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:45.28,assignment:"CH\u2082"}],from:45.275,to:45.285000000000004}],nucleus:"13C",solvent:"TFE-d\u2083",id:"57580605-d76e-4b43-a6ea-eb6dbc784b57"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:54.46,assignment:"CH\u2082"}],from:54.455,to:54.465}],nucleus:"13C",solvent:"TFE-d\u2083",id:"580605d7-6e0b-4366-aaeb-6dbc784b57be"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.33,assignment:"CH\u2083"}],from:15.325,to:15.335},{signals:[{delta:67.55,assignment:"CH\u2082"}],from:67.545,to:67.55499999999999}],nucleus:"13C",solvent:"TFE-d\u2083",id:"0605d76e-0b43-46ea-ab6d-bc784b57bef9"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:59.4,assignment:"CH\u2083"}],from:59.394999999999996,to:59.405},{signals:[{delta:73.05,assignment:"CH\u2082"}],from:73.045,to:73.05499999999999},{signals:[{delta:71.33,assignment:"CH\u2082"}],from:71.325,to:71.335}],nucleus:"13C",solvent:"TFE-d\u2083",id:"05d76e0b-4366-4aeb-adbc-784b57bef9dc"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:166.01,assignment:"CH"}],from:166.005,to:166.015},{signals:[{delta:37.76,assignment:"CH\u2083"}],from:37.754999999999995,to:37.765},{signals:[{delta:30.96,assignment:"CH\u2083"}],from:30.955000000000002,to:30.965}],nucleus:"13C",solvent:"TFE-d\u2083",id:"d76e0b43-66ea-4b6d-bc78-4b57bef9dcc7"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:68.52,assignment:"CH\u2082"}],from:68.515,to:68.52499999999999}],nucleus:"13C",solvent:"TFE-d\u2083",id:"6e0b4366-eaeb-4dbc-b84b-57bef9dcc77a"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:59.52,assignment:"CH\u2083"}],from:59.515,to:59.525000000000006},{signals:[{delta:72.87,assignment:"CH\u2082"}],from:72.86500000000001,to:72.875}],nucleus:"13C",solvent:"TFE-d\u2083",id:"0b4366ea-eb6d-4c78-8b57-bef9dcc77abd"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:7.01,assignment:"CH\u2083"}],from:7.005,to:7.015}],nucleus:"13C",solvent:"TFE-d\u2083",id:"4366eaeb-6dbc-484b-97be-f9dcc77abd93"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.11,assignment:"CH\u2083"}],from:18.105,to:18.115},{signals:[{delta:59.68,assignment:"CH\u2082"}],from:59.675,to:59.685}],nucleus:"13C",solvent:"TFE-d\u2083",id:"66eaeb6d-bc78-4b57-bef9-dcc77abd93be"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:21.18,assignment:"CH\u2083CO"}],from:21.175,to:21.185},{signals:[{delta:175.55,assignment:"CO"}],from:175.54500000000002,to:175.555},{signals:[{delta:62.7,assignment:"CH\u2082"}],from:62.695,to:62.705000000000005},{signals:[{delta:14.36,assignment:"CH\u2083"}],from:14.354999999999999,to:14.365}],nucleus:"13C",solvent:"TFE-d\u2083",id:"eaeb6dbc-784b-47be-b9dc-c77abd93be2f"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:124.08,assignment:"CH\u2082"}],from:124.075,to:124.085}],nucleus:"13C",solvent:"TFE-d\u2083",id:"eb6dbc78-4b57-4ef9-9cc7-7abd93be2f15"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.87,assignment:"CH\u2082"}],from:64.86500000000001,to:64.875}],nucleus:"13C",solvent:"TFE-d\u2083",id:"6dbc784b-57be-49dc-877a-bd93be2f1548"},{names:["H grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"TFE-d\u2083",id:"bc784b57-bef9-4cc7-babd-93be2f1548ae"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:134.04,assignment:"C"}],from:134.035,to:134.045},{signals:[{delta:17.04,assignment:"CH\u2083"}],from:17.035,to:17.044999999999998}],nucleus:"13C",solvent:"TFE-d\u2083",id:"784b57be-f9dc-477a-bd93-be2f1548aedb"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.63,assignment:"CH\u2083"}],from:14.625,to:14.635000000000002},{signals:[{delta:24.06,assignment:"CH\u2082(2,5)"}],from:24.055,to:24.064999999999998},{signals:[{delta:33.17,assignment:"CH\u2082(3,4)"}],from:33.165,to:33.175000000000004}],nucleus:"13C",solvent:"TFE-d\u2083",id:"4b57bef9-dcc7-4abd-93be-2f1548aedb47"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:2.09,assignment:"CH\u2083"}],from:2.085,to:2.0949999999999998}],nucleus:"13C",solvent:"TFE-d\u2083",id:"57bef9dc-c77a-4d93-be2f-1548aedb4741"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:37.21,assignment:"CH\u2083"}],from:37.205,to:37.215}],nucleus:"13C",solvent:"TFE-d\u2083",id:"bef9dcc7-7abd-43be-af15-48aedb47419f"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:136.58,assignment:"CH(2)"}],from:136.57500000000002,to:136.585},{signals:[{delta:122.93,assignment:"CH(4,5)"}],from:122.92500000000001,to:122.935}],nucleus:"13C",solvent:"TFE-d\u2083",id:"f9dcc77a-bd93-4e2f-9548-aedb47419fb5"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-5.88,assignment:"CH\u2084"}],from:-5.885,to:-5.875}],nucleus:"13C",solvent:"TFE-d\u2083",id:"dcc77abd-93be-4f15-88ae-db47419fb596"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:50.67,assignment:"CH\u2083"}],from:50.665,to:50.675000000000004}],nucleus:"13C",solvent:"TFE-d\u2083",id:"c77abd93-be2f-4548-aedb-47419fb596cc"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:63.17,assignment:"CH\u2083"}],from:63.165,to:63.175000000000004}],nucleus:"13C",solvent:"TFE-d\u2083",id:"7abd93be-2f15-48ae-9b47-419fb596cca1"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.54,assignment:"CH\u2083"}],from:14.534999999999998,to:14.545},{signals:[{delta:23.75,assignment:"CH\u2082(2,4)"}],from:23.745,to:23.755},{signals:[{delta:35.76,assignment:"CH\u2082(3)"}],from:35.754999999999995,to:35.765}],nucleus:"13C",solvent:"TFE-d\u2083",id:"bd93be2f-1548-4edb-8741-9fb596cca1cf"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.93,assignment:"CH\u2083"}],from:16.925,to:16.935},{signals:[{delta:17.46,assignment:"CH\u2082"}],from:17.455000000000002,to:17.465}],nucleus:"13C",solvent:"TFE-d\u2083",id:"93be2f15-48ae-4b47-819f-b596cca1cf4c"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.21,assignment:"CH\u2083"}],from:25.205000000000002,to:25.215},{signals:[{delta:66.69,assignment:"CH"}],from:66.685,to:66.695}],nucleus:"13C",solvent:"TFE-d\u2083",id:"be2f1548-aedb-4741-9fb5-96cca1cf4c00"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.63,assignment:"CH\u2083"}],from:19.625,to:19.634999999999998},{signals:[{delta:116.38,assignment:"CH\u2082"}],from:116.375,to:116.38499999999999},{signals:[{delta:136,assignment:"CH"}],from:135.995,to:136.005}],nucleus:"13C",solvent:"TFE-d\u2083",id:"2f1548ae-db47-419f-b596-cca1cf4c00fb"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:149.76,assignment:"CH(2,6)"}],from:149.755,to:149.765},{signals:[{delta:126.27,assignment:"CH(3,5)"}],from:126.265,to:126.27499999999999},{signals:[{delta:139.62,assignment:"CH(4)"}],from:139.615,to:139.625}],nucleus:"13C",solvent:"TFE-d\u2083",id:"1548aedb-4741-4fb5-96cc-a1cf4c00fbbb"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:119.61,assignment:"CH(2,5)"}],from:119.605,to:119.615},{signals:[{delta:108.85,assignment:"CH(3,4)"}],from:108.845,to:108.85499999999999}],nucleus:"13C",solvent:"TFE-d\u2083",id:"48aedb47-419f-4596-8ca1-cf4c00fbbb05"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:47.43,assignment:"CH\u2082(2,5)"}],from:47.425,to:47.435},{signals:[{delta:25.73,assignment:"CH\u2082(3,4)"}],from:25.725,to:25.735}],nucleus:"13C",solvent:"TFE-d\u2083",id:"aedb4741-9fb5-46cc-a1cf-4c00fbbb05aa"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:2.87,assignment:"CH\u2083"}],from:2.865,to:2.875}],nucleus:"13C",solvent:"TFE-d\u2083",id:"db47419f-b596-4ca1-8f4c-00fbbb05aa19"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:69.53,assignment:"CH\u2082(2,5)"}],from:69.525,to:69.535},{signals:[{delta:26.69,assignment:"CH\u2082(3,4)"}],from:26.685000000000002,to:26.695}],nucleus:"13C",solvent:"TFE-d\u2083",id:"47419fb5-96cc-41cf-8c00-fbbb05aa196e"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.62,assignment:"CH\u2083"}],from:21.615000000000002,to:21.625},{signals:[{delta:139.92,assignment:"C(1)"}],from:139.915,to:139.92499999999998},{signals:[{delta:130.58,assignment:"CH(2,6)"}],from:130.57500000000002,to:130.585},{signals:[{delta:129.79,assignment:"CH(3,5)"}],from:129.785,to:129.795},{signals:[{delta:126.82,assignment:"CH(4)"}],from:126.815,to:126.82499999999999}],nucleus:"13C",solvent:"TFE-d\u2083",id:"419fb596-cca1-4f4c-80fb-bb05aa196ec6"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:9.51,assignment:"CH\u2083"}],from:9.504999999999999,to:9.515},{signals:[{delta:48.45,assignment:"CH\u2082"}],from:48.445,to:48.455000000000005}],nucleus:"13C",solvent:"TFE-d\u2083",id:"9fb596cc-a1cf-4c00-bbbb-05aa196ec648"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:175.11,assignment:"CO"}],from:175.10500000000002,to:175.115},{signals:[{delta:20.56,assignment:"CH\u2083"}],from:20.555,to:20.564999999999998}],nucleus:"13C",solvent:"CD\u2083OD",id:"b596cca1-cf4c-40fb-bb05-aa196ec6483f"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:209.67,assignment:"CO"}],from:209.665,to:209.67499999999998},{signals:[{delta:30.67,assignment:"CH\u2083"}],from:30.665000000000003,to:30.675}],nucleus:"13C",solvent:"CD\u2083OD",id:"96cca1cf-4c00-4bbb-85aa-196ec6483f24"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:118.06,assignment:"CN"}],from:118.055,to:118.065},{signals:[{delta:.85,assignment:"CH\u2083"}],from:.845,to:.855}],nucleus:"13C",solvent:"CD\u2083OD",id:"cca1cf4c-00fb-4b05-aa19-6ec6483f243e"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:129.34,assignment:"CH"}],from:129.335,to:129.345}],nucleus:"13C",solvent:"CD\u2083OD",id:"a1cf4c00-fbbb-45aa-996e-c6483f243e43"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:69.4,assignment:"(CH\u2083)\u2083C"}],from:69.39500000000001,to:69.405},{signals:[{delta:30.91,assignment:"(CH\u2083)\u2083C"}],from:30.905,to:30.915}],nucleus:"13C",solvent:"CD\u2083OD",id:"cf4c00fb-bb05-4a19-aec6-483f243e431b"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:126.31,assignment:"CO\u2082"}],from:126.305,to:126.315}],nucleus:"13C",solvent:"CD\u2083OD",id:"4c00fbbb-05aa-496e-8648-3f243e431b3f"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:193.82,assignment:"CS\u2082"}],from:193.815,to:193.825}],nucleus:"13C",solvent:"CD\u2083OD",id:"00fbbb05-aa19-4ec6-883f-243e431b3f7b"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:97.21,assignment:"CCl\u2084"}],from:97.205,to:97.21499999999999}],nucleus:"13C",solvent:"CD\u2083OD",id:"fbbb05aa-196e-4648-bf24-3e431b3f7b3d"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:79.44,assignment:"CH"}],from:79.435,to:79.445}],nucleus:"13C",solvent:"CD\u2083OD",id:"bb05aa19-6ec6-483f-a43e-431b3f7b3d5f"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:71.47,assignment:"CH\u2082"}],from:71.465,to:71.475}],nucleus:"13C",solvent:"CD\u2083OD",id:"05aa196e-c648-4f24-be43-1b3f7b3d5f9d"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.96,assignment:"CH\u2082"}],from:27.955000000000002,to:27.965}],nucleus:"13C",solvent:"CD\u2083OD",id:"aa196ec6-483f-443e-831b-3f7b3d5f9d26"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:45.11,assignment:"CH\u2082"}],from:45.105,to:45.115}],nucleus:"13C",solvent:"CD\u2083OD",id:"196ec648-3f24-4e43-9b3f-7b3d5f9d2636"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:54.78,assignment:"CH\u2082"}],from:54.775,to:54.785000000000004}],nucleus:"13C",solvent:"CD\u2083OD",id:"6ec6483f-243e-431b-bf7b-3d5f9d2636de"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.46,assignment:"CH\u2083"}],from:15.455,to:15.465000000000002},{signals:[{delta:66.88,assignment:"CH\u2082"}],from:66.875,to:66.88499999999999}],nucleus:"13C",solvent:"CD\u2083OD",id:"c6483f24-3e43-4b3f-bb3d-5f9d2636de35"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:59.06,assignment:"CH\u2083"}],from:59.055,to:59.065000000000005},{signals:[{delta:71.33,assignment:"CH\u2082"}],from:71.325,to:71.335},{signals:[{delta:72.92,assignment:"CH\u2082"}],from:72.915,to:72.925}],nucleus:"13C",solvent:"CD\u2083OD",id:"483f243e-431b-4f7b-bd5f-9d2636de35b4"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:164.73,assignment:"CH"}],from:164.725,to:164.73499999999999},{signals:[{delta:36.89,assignment:"CH\u2083"}],from:36.885,to:36.895},{signals:[{delta:31.61,assignment:"CH\u2083"}],from:31.605,to:31.615}],nucleus:"13C",solvent:"CD\u2083OD",id:"3f243e43-1b3f-4b3d-9f9d-2636de35b4e8"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:68.11,assignment:"CH\u2082"}],from:68.105,to:68.115}],nucleus:"13C",solvent:"CD\u2083OD",id:"243e431b-3f7b-4d5f-9d26-36de35b4e8e4"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:59.06,assignment:"CH\u2083"}],from:59.055,to:59.065000000000005},{signals:[{delta:72.72,assignment:"CH\u2082"}],from:72.715,to:72.725}],nucleus:"13C",solvent:"CD\u2083OD",id:"3e431b3f-7b3d-4f9d-a636-de35b4e8e46a"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.98,assignment:"CH\u2083"}],from:6.9750000000000005,to:6.985}],nucleus:"13C",solvent:"CD\u2083OD",id:"431b3f7b-3d5f-4d26-b6de-35b4e8e46a95"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.4,assignment:"CH\u2083"}],from:18.395,to:18.404999999999998},{signals:[{delta:58.26,assignment:"CH\u2082"}],from:58.254999999999995,to:58.265}],nucleus:"13C",solvent:"CD\u2083OD",id:"1b3f7b3d-5f9d-4636-9e35-b4e8e46a957d"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:20.88,assignment:"CH\u2083CO"}],from:20.875,to:20.884999999999998},{signals:[{delta:172.89,assignment:"CO"}],from:172.885,to:172.89499999999998},{signals:[{delta:61.5,assignment:"CH\u2082"}],from:61.495,to:61.505},{signals:[{delta:14.49,assignment:"CH\u2083"}],from:14.485,to:14.495000000000001}],nucleus:"13C",solvent:"CD\u2083OD",id:"3f7b3d5f-9d26-46de-b5b4-e8e46a957d06"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:123.46,assignment:"CH\u2082"}],from:123.455,to:123.46499999999999}],nucleus:"13C",solvent:"CD\u2083OD",id:"7b3d5f9d-2636-4e35-b4e8-e46a957d0676"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.3,assignment:"CH\u2082"}],from:64.295,to:64.30499999999999}],nucleus:"13C",solvent:"CD\u2083OD",id:"3d5f9d26-36de-45b4-a8e4-6a957d06769b"},{names:["H grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"CD\u2083OD",id:"5f9d2636-de35-44e8-a46a-957d06769b83"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:132.53,assignment:"C"}],from:132.525,to:132.535},{signals:[{delta:16.9,assignment:"CH\u2083"}],from:16.895,to:16.904999999999998}],nucleus:"13C",solvent:"CD\u2083OD",id:"9d2636de-35b4-48e4-aa95-7d06769b83b1"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.45,assignment:"CH\u2083"}],from:14.444999999999999,to:14.455},{signals:[{delta:23.68,assignment:"CH\u2082(2,5)"}],from:23.675,to:23.685},{signals:[{delta:32.73,assignment:"CH\u2082(3,4)"}],from:32.724999999999994,to:32.735}],nucleus:"13C",solvent:"CD\u2083OD",id:"2636de35-b4e8-446a-957d-06769b83b192"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:1.99,assignment:"CH\u2083"}],from:1.985,to:1.9949999999999999}],nucleus:"13C",solvent:"CD\u2083OD",id:"36de35b4-e8e4-4a95-bd06-769b83b192a0"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:37,assignment:"CH\u2083"}],from:36.995,to:37.005}],nucleus:"13C",solvent:"CD\u2083OD",id:"de35b4e8-e46a-457d-8676-9b83b192a071"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:136.31,assignment:"CH(2)"}],from:136.305,to:136.315},{signals:[{delta:122.6,assignment:"CH(4,5)"}],from:122.595,to:122.60499999999999}],nucleus:"13C",solvent:"CD\u2083OD",id:"35b4e8e4-6a95-4d06-b69b-83b192a0717b"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.9,assignment:"CH\u2084"}],from:-4.905,to:-4.8950000000000005}],nucleus:"13C",solvent:"CD\u2083OD",id:"b4e8e46a-957d-4676-9b83-b192a0717b51"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.86,assignment:"CH\u2083"}],from:49.855,to:49.865}],nucleus:"13C",solvent:"CD\u2083OD",id:"e8e46a95-7d06-469b-83b1-92a0717b5179"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:63.08,assignment:"CH\u2083"}],from:63.074999999999996,to:63.085}],nucleus:"13C",solvent:"CD\u2083OD",id:"e46a957d-0676-4b83-b192-a0717b5179f8"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.39,assignment:"CH\u2083"}],from:14.385,to:14.395000000000001},{signals:[{delta:23.38,assignment:"CH\u2082(2,4)"}],from:23.375,to:23.384999999999998},{signals:[{delta:35.3,assignment:"CH\u2082(3)"}],from:35.294999999999995,to:35.305}],nucleus:"13C",solvent:"CD\u2083OD",id:"6a957d06-769b-43b1-92a0-717b5179f8b9"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.8,assignment:"CH\u2083"}],from:16.795,to:16.805},{signals:[{delta:17.19,assignment:"CH\u2082"}],from:17.185000000000002,to:17.195}],nucleus:"13C",solvent:"CD\u2083OD",id:"957d0676-9b83-4192-a071-7b5179f8b9ec"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.27,assignment:"CH\u2083"}],from:25.265,to:25.275},{signals:[{delta:64.71,assignment:"CH"}],from:64.705,to:64.71499999999999}],nucleus:"13C",solvent:"CD\u2083OD",id:"7d06769b-83b1-42a0-b17b-5179f8b9ec18"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.5,assignment:"CH\u2083"}],from:19.495,to:19.505},{signals:[{delta:116.04,assignment:"CH\u2082"}],from:116.03500000000001,to:116.045},{signals:[{delta:134.61,assignment:"CH"}],from:134.60500000000002,to:134.615}],nucleus:"13C",solvent:"CD\u2083OD",id:"06769b83-b192-4071-bb51-79f8b9ec18b0"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:150.07,assignment:"CH(2,6)"}],from:150.065,to:150.075},{signals:[{delta:125.53,assignment:"CH(3,5)"}],from:125.525,to:125.535},{signals:[{delta:138.35,assignment:"CH(4)"}],from:138.345,to:138.355}],nucleus:"13C",solvent:"CD\u2083OD",id:"769b83b1-92a0-417b-9179-f8b9ec18b09d"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:118.28,assignment:"CH(2,5)"}],from:118.275,to:118.285},{signals:[{delta:108.11,assignment:"CH(3,4)"}],from:108.105,to:108.115}],nucleus:"13C",solvent:"CD\u2083OD",id:"9b83b192-a071-4b51-b9f8-b9ec18b09db0"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:47.23,assignment:"CH\u2082(2,5)"}],from:47.224999999999994,to:47.235},{signals:[{delta:26.29,assignment:"CH\u2082(3,4)"}],from:26.285,to:26.294999999999998}],nucleus:"13C",solvent:"CD\u2083OD",id:"83b192a0-717b-4179-b8b9-ec18b09db017"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:2.1,assignment:"CH\u2083"}],from:2.095,to:2.105}],nucleus:"13C",solvent:"CD\u2083OD",id:"b192a071-7b51-49f8-b9ec-18b09db017ee"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:68.83,assignment:"CH\u2082(2,5)"}],from:68.825,to:68.835},{signals:[{delta:26.48,assignment:"CH\u2082(3,4)"}],from:26.475,to:26.485}],nucleus:"13C",solvent:"CD\u2083OD",id:"92a0717b-5179-48b9-ac18-b09db017eeb8"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.5,assignment:"CH\u2083"}],from:21.495,to:21.505},{signals:[{delta:138.85,assignment:"C(1)"}],from:138.845,to:138.855},{signals:[{delta:129.91,assignment:"CH(2,6)"}],from:129.905,to:129.915},{signals:[{delta:129.2,assignment:"CH(3,5)"}],from:129.195,to:129.20499999999998},{signals:[{delta:126.29,assignment:"CH(4)"}],from:126.28500000000001,to:126.295}],nucleus:"13C",solvent:"CD\u2083OD",id:"a0717b51-79f8-49ec-98b0-9db017eeb84c"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:11.09,assignment:"CH\u2083"}],from:11.084999999999999,to:11.095},{signals:[{delta:46.96,assignment:"CH\u2082"}],from:46.955,to:46.965}],nucleus:"13C",solvent:"CD\u2083OD",id:"717b5179-f8b9-4c18-b09d-b017eeb84cfd"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:177.21,assignment:"CO"}],from:177.205,to:177.215},{signals:[{delta:21.03,assignment:"CH\u2083"}],from:21.025000000000002,to:21.035}],nucleus:"13C",solvent:"D\u2082O",id:"7b5179f8-b9ec-48b0-9db0-17eeb84cfdb6"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:215.94,assignment:"CO"}],from:215.935,to:215.945},{signals:[{delta:30.89,assignment:"CH\u2083"}],from:30.885,to:30.895}],nucleus:"13C",solvent:"D\u2082O",id:"5179f8b9-ec18-409d-b017-eeb84cfdb61f"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:119.68,assignment:"CN"}],from:119.67500000000001,to:119.685},{signals:[{delta:1.47,assignment:"CH\u2083"}],from:1.465,to:1.4749999999999999}],nucleus:"13C",solvent:"D\u2082O",id:"79f8b9ec-18b0-4db0-97ee-b84cfdb61f2e"},{names:["benzene"],smiles:"c1ccccc1",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"f8b9ec18-b09d-4017-aeb8-4cfdb61f2ebe"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:70.36,assignment:"(CH\u2083)\u2083C"}],from:70.355,to:70.365},{signals:[{delta:30.29,assignment:"(CH\u2083)\u2083C"}],from:30.285,to:30.294999999999998}],nucleus:"13C",solvent:"D\u2082O",id:"b9ec18b0-9db0-47ee-b84c-fdb61f2ebe36"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"ec18b09d-b017-4eb8-8cfd-b61f2ebe36e4"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:197.25,assignment:"CS\u2082"}],from:197.245,to:197.255}],nucleus:"13C",solvent:"D\u2082O",id:"18b09db0-17ee-484c-bdb6-1f2ebe36e44d"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.73,assignment:"CCl\u2084"}],from:96.72500000000001,to:96.735}],nucleus:"13C",solvent:"D\u2082O",id:"b09db017-eeb8-4cfd-b61f-2ebe36e44df4"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"9db017ee-b84c-4db6-9f2e-be36e44df4d4"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:70.14,assignment:"CH\u2082"}],from:70.135,to:70.145}],nucleus:"13C",solvent:"D\u2082O",id:"65f0c1a6-7f80-4627-9c8a-1bdea7fe71e1"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"f0c1a67f-80a6-47dc-8a1b-dea7fe71e16c"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"c1a67f80-a627-4c8a-9bde-a7fe71e16ca3"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"a67f80a6-27dc-4a1b-9ea7-fe71e16ca363"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:14.77,assignment:"CH\u2083"}],from:14.764999999999999,to:14.775},{signals:[{delta:66.42,assignment:"CH\u2082"}],from:66.415,to:66.425}],nucleus:"13C",solvent:"D\u2082O",id:"7f80a627-dc8a-4bde-a7fe-71e16ca36352"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.67,assignment:"CH\u2083"}],from:58.665,to:58.675000000000004},{signals:[{delta:70.05,assignment:"CH\u2082"}],from:70.045,to:70.05499999999999},{signals:[{delta:71.63,assignment:"CH\u2082"}],from:71.625,to:71.63499999999999}],nucleus:"13C",solvent:"D\u2082O",id:"80a627dc-8a1b-4ea7-be71-e16ca36352b0"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:165.53,assignment:"CH"}],from:165.525,to:165.535},{signals:[{delta:37.54,assignment:"CH\u2083"}],from:37.535,to:37.545},{signals:[{delta:32.03,assignment:"CH\u2083"}],from:32.025,to:32.035000000000004}],nucleus:"13C",solvent:"D\u2082O",id:"a627dc8a-1bde-47fe-b1e1-6ca36352b063"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.19,assignment:"CH\u2082"}],from:67.185,to:67.195}],nucleus:"13C",solvent:"D\u2082O",id:"27dc8a1b-dea7-4e71-a16c-a36352b063bd"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.67,assignment:"CH\u2083"}],from:58.665,to:58.675000000000004},{signals:[{delta:71.49,assignment:"CH\u2082"}],from:71.485,to:71.49499999999999}],nucleus:"13C",solvent:"D\u2082O",id:"dc8a1bde-a7fe-41e1-aca3-6352b063bd30"},{names:["ethane"],smiles:"CC",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"8a1bdea7-fe71-416c-a363-52b063bd305a"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:17.47,assignment:"CH\u2083"}],from:17.465,to:17.474999999999998},{signals:[{delta:58.05,assignment:"CH\u2082"}],from:58.044999999999995,to:58.055}],nucleus:"13C",solvent:"D\u2082O",id:"1bdea7fe-71e1-4ca3-a352-b063bd305ae6"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:21.15,assignment:"CH\u2083CO"}],from:21.145,to:21.154999999999998},{signals:[{delta:175.26,assignment:"CO"}],from:175.255,to:175.265},{signals:[{delta:62.32,assignment:"CH\u2082"}],from:62.315,to:62.325},{signals:[{delta:13.92,assignment:"CH\u2083"}],from:13.915,to:13.925}],nucleus:"13C",solvent:"D\u2082O",id:"dea7fe71-e16c-4363-92b0-63bd305ae6f0"},{names:["ethylene"],smiles:"C=C",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"a7fe71e1-6ca3-4352-b063-bd305ae6f05f"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:63.17,assignment:"CH\u2082"}],from:63.165,to:63.175000000000004}],nucleus:"13C",solvent:"D\u2082O",id:"fe71e16c-a363-42b0-a3bd-305ae6f05feb"},{names:["H grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"71e16ca3-6352-4063-bd30-5ae6f05febc8"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"e16ca363-52b0-43bd-b05a-e6f05febc893"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"6ca36352-b063-4d30-9ae6-f05febc89310"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:2.31,assignment:"CH\u2083"}],from:2.305,to:2.315}],nucleus:"13C",solvent:"D\u2082O",id:"a36352b0-63bd-405a-a6f0-5febc8931096"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.46,assignment:"CH\u2083"}],from:36.455,to:36.465}],nucleus:"13C",solvent:"D\u2082O",id:"6352b063-bd30-4ae6-b05f-ebc8931096ea"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:136.65,assignment:"CH(2)"}],from:136.645,to:136.655},{signals:[{delta:122.43,assignment:"CH(4,5)"}],from:122.42500000000001,to:122.435}],nucleus:"13C",solvent:"D\u2082O",id:"52b063bd-305a-46f0-9feb-c8931096ea9a"},{names:["methane"],smiles:"C",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"b063bd30-5ae6-405f-abc8-931096ea9ade"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.5,assignment:"CH\u2083"}],from:49.495,to:49.505}],nucleus:"13C",solvent:"D\u2082O",id:"63bd305a-e6f0-4feb-8893-1096ea9ade66"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:63.22,assignment:"CH\u2083"}],from:63.214999999999996,to:63.225}],nucleus:"13C",solvent:"D\u2082O",id:"bd305ae6-f05f-4bc8-9310-96ea9ade66be"},{names:["n-pentane"],smiles:"CCCCC",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"305ae6f0-5feb-4893-9096-ea9ade66be08"},{names:["propane"],smiles:"CCC",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"5ae6f05f-ebc8-4310-96ea-9ade66be0832"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:24.38,assignment:"CH\u2083"}],from:24.375,to:24.384999999999998},{signals:[{delta:64.88,assignment:"CH"}],from:64.875,to:64.88499999999999}],nucleus:"13C",solvent:"D\u2082O",id:"e6f05feb-c893-4096-aa9a-de66be08328d"},{names:["propylene"],smiles:"CC=C",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"f05febc8-9310-46ea-9ade-66be08328dd2"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:149.18,assignment:"CH(2,6)"}],from:149.175,to:149.185},{signals:[{delta:125.12,assignment:"CH(3,5)"}],from:125.11500000000001,to:125.125},{signals:[{delta:138.27,assignment:"CH(4)"}],from:138.26500000000001,to:138.275}],nucleus:"13C",solvent:"D\u2082O",id:"5febc893-1096-4a9a-9e66-be08328dd279"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:119.06,assignment:"CH(2,5)"}],from:119.055,to:119.065},{signals:[{delta:107.83,assignment:"CH(3,4)"}],from:107.825,to:107.835}],nucleus:"13C",solvent:"D\u2082O",id:"ebc89310-96ea-4ade-a6be-08328dd27906"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:46.83,assignment:"CH\u2082(2,5)"}],from:46.824999999999996,to:46.835},{signals:[{delta:25.86,assignment:"CH\u2082(3,4)"}],from:25.855,to:25.865}],nucleus:"13C",solvent:"D\u2082O",id:"c8931096-ea9a-4e66-be08-328dd2790623"},{names:["silicone grease"],smiles:"",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"931096ea-9ade-46be-8832-8dd27906232a"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:68.68,assignment:"CH\u2082(2,5)"}],from:68.67500000000001,to:68.685},{signals:[{delta:25.67,assignment:"CH\u2082(3,4)"}],from:25.665000000000003,to:25.675}],nucleus:"13C",solvent:"D\u2082O",id:"1096ea9a-de66-4e08-b28d-d27906232a55"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[],nucleus:"13C",solvent:"D\u2082O",id:"96ea9ade-66be-4832-8dd2-7906232a5599"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:9.07,assignment:"CH\u2083"}],from:9.065,to:9.075000000000001},{signals:[{delta:47.19,assignment:"CH\u2082"}],from:47.184999999999995,to:47.195}],nucleus:"13C",solvent:"D\u2082O",id:"ea9ade66-be08-428d-9279-06232a559999"}];var i8=[{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:2.46,multiplicity:"s",assignment:"OH"}],integration:2,from:2.455,to:2.465}],nucleus:"1H",solvent:"THF-d\u2088",id:"3ad4a482-5195-4632-b303-1866ce21368d"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:1.89,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.885,to:1.8949999999999998}],nucleus:"1H",solvent:"THF-d\u2088",id:"d4a48251-9536-42f3-8318-66ce21368da4"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.05,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.045,to:2.0549999999999997}],nucleus:"1H",solvent:"THF-d\u2088",id:"a4825195-3632-4303-9866-ce21368da476"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:1.95,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.945,to:1.9549999999999998}],nucleus:"1H",solvent:"THF-d\u2088",id:"82519536-32f3-4318-a6ce-21368da476df"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.31,multiplicity:"s",assignment:"CH"}],integration:6,from:7.305,to:7.3149999999999995}],nucleus:"1H",solvent:"THF-d\u2088",id:"51953632-f303-4866-8e21-368da476dfb2"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.15,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.145,to:1.1549999999999998},{signals:[{js:[],delta:3.16,multiplicity:"s",assignment:"OH"}],integration:1,from:3.1550000000000002,to:3.165}],nucleus:"1H",solvent:"THF-d\u2088",id:"953632f3-0318-46ce-a136-8da476dfb226"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:7.89,multiplicity:"s",assignment:"CH"}],integration:1,from:7.885,to:7.895}],nucleus:"1H",solvent:"THF-d\u2088",id:"3632f303-1866-4e21-b68d-a476dfb226a6"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.57,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.565,to:3.5749999999999997}],nucleus:"1H",solvent:"THF-d\u2088",id:"32f30318-66ce-4136-8da4-76dfb226a6c2"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.44,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.435,to:1.4449999999999998}],nucleus:"1H",solvent:"THF-d\u2088",id:"f3031866-ce21-468d-a476-dfb226a6c262"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.77,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.765,to:3.775}],nucleus:"1H",solvent:"THF-d\u2088",id:"031866ce-2136-4da4-b6df-b226a6c26284"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:5.51,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:5.505,to:5.515}],nucleus:"1H",solvent:"THF-d\u2088",id:"1866ce21-368d-4476-9fb2-26a6c262845a"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.12,assignment:"CH\u2083"}],integration:6,from:1.0975000000000001,to:1.1425},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.38,assignment:"CH\u2082"}],integration:4,from:3.34875,to:3.41125}],nucleus:"1H",solvent:"THF-d\u2088",id:"66ce2136-8da4-46df-b226-a6c262845a2b"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.43,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.4050000000000002,to:3.455},{signals:[{js:[],delta:3.53,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.505,to:3.5549999999999997},{signals:[{js:[],delta:3.28,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.275,to:3.2849999999999997}],nucleus:"1H",solvent:"THF-d\u2088",id:"ce21368d-a476-4fb2-a6a6-c262845a2b62"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.91,multiplicity:"s",assignment:"CH"}],integration:1,from:7.905,to:7.915},{signals:[{js:[],delta:2.88,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.875,to:2.885},{signals:[{js:[],delta:2.76,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.755,to:2.7649999999999997}],nucleus:"1H",solvent:"THF-d\u2088",id:"21368da4-76df-4226-a6c2-62845a2b6228"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.56,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.555,to:3.565}],nucleus:"1H",solvent:"THF-d\u2088",id:"368da476-dfb2-46a6-8262-845a2b622830"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.28,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.275,to:3.2849999999999997},{signals:[{js:[],delta:3.43,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.4250000000000003,to:3.435}],nucleus:"1H",solvent:"THF-d\u2088",id:"8da476df-b226-46c2-a284-5a2b622830de"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.85,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.845,to:.855}],nucleus:"1H",solvent:"THF-d\u2088",id:"a476dfb2-26a6-4262-845a-2b622830decc"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.1,assignment:"CH\u2083"}],integration:3,from:1.0775000000000001,to:1.1225},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.51,assignment:"CH\u2082"}],integration:2,from:3.47875,to:3.54125},{signals:[{js:[],delta:3.3,multiplicity:"s",assignment:"OH"}],integration:1,from:3.295,to:3.3049999999999997}],nucleus:"1H",solvent:"THF-d\u2088",id:"76dfb226-a6c2-4284-9a2b-622830decc40"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:1.94,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:1.935,to:1.9449999999999998},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.04,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.00875,to:4.07125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.19,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.1675,to:1.2125}],nucleus:"1H",solvent:"THF-d\u2088",id:"dfb226a6-c262-445a-ab62-2830decc402b"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.36,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.355,to:5.365}],nucleus:"1H",solvent:"THF-d\u2088",id:"b226a6c2-6284-4a2b-a228-30decc402b9a"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.48,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.475,to:3.485}],nucleus:"1H",solvent:"THF-d\u2088",id:"26a6c262-845a-4b62-a830-decc402b9a56"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.85,to:.91,multiplicity:"m"},{signals:[{js:[],delta:1.29,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.27625,to:1.30375}],nucleus:"1H",solvent:"THF-d\u2088",id:"a6c26284-5a2b-4228-b0de-cc402b9a5697"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.18,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.1750000000000003,to:2.185}],nucleus:"1H",solvent:"THF-d\u2088",id:"c262845a-2b62-4830-9ecc-402b9a56973e"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.89,assignment:"CH\u2083"}],integration:6,from:.8675,to:.9125},{signals:[{js:[],delta:1.29,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.2650000000000001,to:1.315}],nucleus:"1H",solvent:"THF-d\u2088",id:"62845a2b-6228-40de-8c40-2b9a56973ebb"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.07,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.065,to:.07500000000000001}],nucleus:"1H",solvent:"THF-d\u2088",id:"845a2b62-2830-4ecc-802b-9a56973ebb6b"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.58,assignment:"CH\u2083"}],integration:18,from:2.563125,to:2.5968750000000003}],nucleus:"1H",solvent:"THF-d\u2088",id:"5a2b6228-30de-4c40-ab9a-56973ebb6b38"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.55,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.545,to:4.555}],nucleus:"1H",solvent:"THF-d\u2088",id:"2b622830-decc-402b-9a56-973ebb6b388e"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.48,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.4750000000000005,to:7.485},{signals:[{js:[],delta:6.94,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:6.9350000000000005,to:6.945}],nucleus:"1H",solvent:"THF-d\u2088",id:"622830de-cc40-4b9a-9697-3ebb6b388e25"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.19,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.185,to:.195}],nucleus:"1H",solvent:"THF-d\u2088",id:"2830decc-402b-4a56-973e-bb6b388e2562"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.27,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.265,to:3.275},{signals:[{js:[],delta:3.02,multiplicity:"s",assignment:"OH"}],integration:1,from:3.015,to:3.025}],nucleus:"1H",solvent:"THF-d\u2088",id:"30decc40-2b9a-4697-bebb-6b388e2562e4"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.31,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.305,to:4.3149999999999995}],nucleus:"1H",solvent:"THF-d\u2088",id:"decc402b-9a56-473e-bb6b-388e2562e4e3"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.89,assignment:"CH\u2083"}],integration:6,from:.8675,to:.9125},{signals:[{js:[],delta:1.31,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.2850000000000001,to:1.335}],nucleus:"1H",solvent:"THF-d\u2088",id:"cc402b9a-5697-4ebb-ab38-8e2562e4e3ff"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.9,assignment:"CH\u2083"}],integration:6,from:.87675,to:.92325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.33,assignment:"CH\u2082"}],integration:2,from:1.27025,to:1.38975}],nucleus:"1H",solvent:"THF-d\u2088",id:"402b9a56-973e-4b6b-b88e-2562e4e3ff42"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.08,assignment:"CH\u2083"}],integration:6,from:1.0675000000000001,to:1.0925},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.82,assignment:"CH"}],integration:1,from:3.77,to:3.8699999999999997}],nucleus:"1H",solvent:"THF-d\u2088",id:"2b9a5697-3ebb-4b38-8e25-62e4e3ff42de"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.69,assignment:"CH\u2083"}],integration:3,from:1.67325,to:1.70675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.89,assignment:"CH\u2082(1)"}],integration:1,from:4.8725,to:4.9075},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:4.99,assignment:"CH\u2082(2)"}],integration:1,from:4.96375,to:5.01625},{signals:[{js:[],delta:5.79,assignment:"CH",multiplicity:"m"}],integration:1,from:5.765,to:5.815}],nucleus:"1H",solvent:"THF-d\u2088",id:"9a56973e-bb6b-488e-a562-e4e3ff42de33"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.54,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.514999999999999,to:8.565},{signals:[{js:[],delta:7.25,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.225,to:7.275},{signals:[{js:[],delta:7.65,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.625,to:7.675000000000001}],nucleus:"1H",solvent:"THF-d\u2088",id:"56973ebb-6b38-4e25-a2e4-e3ff42de33be"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:9.96,assignment:"NH",multiplicity:"br t"}],integration:1,from:9.955,to:9.965000000000002},{signals:[{js:[],delta:6.66,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.635,to:6.6850000000000005},{signals:[{js:[],delta:6.02,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:5.994999999999999,to:6.045}],nucleus:"1H",solvent:"THF-d\u2088",id:"973ebb6b-388e-4562-a4e3-ff42de33beb1"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.75,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.725,to:2.775},{signals:[{js:[],delta:1.59,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.5650000000000002,to:1.615}],nucleus:"1H",solvent:"THF-d\u2088",id:"3ebb6b38-8e25-42e4-a3ff-42de33beb110"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.11,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.105,to:.115}],nucleus:"1H",solvent:"THF-d\u2088",id:"bb6b388e-2562-44e3-bf42-de33beb110ac"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.62,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.595,to:3.645},{signals:[{js:[],delta:1.79,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.7650000000000001,to:1.815}],nucleus:"1H",solvent:"THF-d\u2088",id:"6b388e25-62e4-43ff-82de-33beb110acf3"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.31,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.305,to:2.315},{signals:[{js:[],delta:7.1,assignment:"CH(2,4,6)",multiplicity:"m"}],integration:3,from:7.074999999999999,to:7.125},{signals:[{js:[],delta:7.19,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.165,to:7.215000000000001}],nucleus:"1H",solvent:"THF-d\u2088",id:"388e2562-e4e3-4f42-9e33-beb110acf36e"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.97,assignment:"CH\u2083"}],integration:6,from:.9475,to:.9924999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.46,assignment:"CH\u2082"}],integration:4,from:2.42875,to:2.49125}],nucleus:"1H",solvent:"THF-d\u2088",id:"8e2562e4-e3ff-42de-b3be-b110acf36eaf"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:1.52,multiplicity:"s",assignment:"OH"}],integration:2,from:1.5150000000000001,to:1.525}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"2562e4e3-ff42-4e33-beb1-10acf36eaf59"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:2.06,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.055,to:2.065}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"62e4e3ff-42de-43be-b110-acf36eaf5900"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.12,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.115,to:2.125}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"e4e3ff42-de33-4eb1-90ac-f36eaf5900af"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:1.97,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.965,to:1.9749999999999999}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"e3ff42de-33be-4110-acf3-6eaf5900af2c"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.35,multiplicity:"s",assignment:"CH"}],integration:6,from:7.345,to:7.3549999999999995}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"ff42de33-beb1-40ac-b36e-af5900af2cf8"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.24,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.235,to:1.2449999999999999}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"42de33be-b110-4cf3-aeaf-5900af2cf81a"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:7.32,multiplicity:"s",assignment:"CH"}],integration:1,from:7.315,to:7.325}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"de33beb1-10ac-436e-af59-00af2cf81a2f"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.59,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.585,to:3.5949999999999998}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"33beb110-acf3-4eaf-9900-af2cf81a2fed"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.44,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.435,to:1.4449999999999998}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"beb110ac-f36e-4f59-80af-2cf81a2fed92"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.76,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.755,to:3.7649999999999997}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"b110acf3-6eaf-4900-af2c-f81a2fed9206"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:5.33,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:5.325,to:5.335}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"10acf36e-af59-40af-acf8-1a2fed9206c2"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.15,assignment:"CH\u2083"}],integration:6,from:1.1275,to:1.1724999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.43,assignment:"CH\u2082"}],integration:4,from:3.39875,to:3.46125}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"acf36eaf-5900-4f2c-b81a-2fed9206c261"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.57,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.545,to:3.5949999999999998},{signals:[{js:[],delta:3.5,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.475,to:3.525},{signals:[{js:[],delta:3.33,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.325,to:3.335}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"f36eaf59-00af-4cf8-9a2f-ed9206c261ed"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.96,multiplicity:"s",assignment:"CH"}],integration:1,from:7.955,to:7.965},{signals:[{js:[],delta:2.91,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.9050000000000002,to:2.915},{signals:[{js:[],delta:2.82,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.815,to:2.8249999999999997}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"6eaf5900-af2c-481a-afed-9206c261ed14"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.65,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.645,to:3.655}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"af5900af-2cf8-4a2f-ad92-06c261ed1488"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.34,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.335,to:3.3449999999999998},{signals:[{js:[],delta:3.49,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.4850000000000003,to:3.495}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"5900af2c-f81a-4fed-9206-c261ed148817"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.85,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.845,to:.855}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"00af2cf8-1a2f-4d92-86c2-61ed1488178e"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.19,assignment:"CH\u2083"}],integration:3,from:1.1675,to:1.2125},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.66,assignment:"CH\u2082"}],integration:2,from:3.62875,to:3.69125},{signals:[{js:[],delta:1.33,multiplicity:"s",assignment:"OH"}],integration:1,from:1.3250000000000002,to:1.335}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"af2cf81a-2fed-4206-8261-ed1488178ed2"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:2,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:1.995,to:2.005},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.08,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.04875,to:4.11125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.23,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.2075,to:1.2525}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"2cf81a2f-ed92-46c2-a1ed-1488178ed209"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.4,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.3950000000000005,to:5.405}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"f81a2fed-9206-4261-ad14-88178ed20960"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.66,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.6550000000000002,to:3.665}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"1a2fed92-06c2-41ed-9488-178ed20960f1"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.84,to:.9,multiplicity:"m"},{signals:[{js:[],delta:1.27,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.25625,to:1.28375}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"2fed9206-c261-4d14-8817-8ed20960f149"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.2,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.1950000000000003,to:2.205}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"ed9206c2-61ed-4488-978e-d20960f1496e"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.89,assignment:"CH\u2083"}],integration:6,from:.8675,to:.9125},{signals:[{js:[],delta:1.27,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.245,to:1.295}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"9206c261-ed14-4817-8ed2-0960f1496ed8"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.07,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.065,to:.07500000000000001}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"06c261ed-1488-478e-9209-60f1496ed868"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.6,assignment:"CH\u2083"}],integration:18,from:2.583125,to:2.6168750000000003}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"c261ed14-8817-4ed2-8960-f1496ed868d8"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.59,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.585,to:4.595}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"61ed1488-178e-4209-a0f1-496ed868d88f"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.63,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.625,to:7.635},{signals:[{js:[],delta:7.07,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.065,to:7.075}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"ed148817-8ed2-4960-b149-6ed868d88f8d"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.21,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.205,to:.215}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"1488178e-d209-40f1-896e-d868d88f8d5b"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.42,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.415,to:3.425},{signals:[{js:[],delta:1.09,multiplicity:"s",assignment:"OH"}],integration:1,from:1.0850000000000002,to:1.095}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"88178ed2-0960-4149-aed8-68d88f8d5bbb"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.31,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.305,to:4.3149999999999995}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"178ed209-60f1-496e-9868-d88f8d5bbb41"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.89,assignment:"CH\u2083"}],integration:6,from:.8675,to:.9125},{signals:[{js:[],delta:1.3,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.2750000000000001,to:1.325}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"8ed20960-f149-4ed8-a8d8-8f8d5bbb41a6"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.9,assignment:"CH\u2083"}],integration:6,from:.87675,to:.92325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.32,assignment:"CH\u2082"}],integration:2,from:1.26025,to:1.37975}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"d20960f1-496e-4868-988f-8d5bbb41a681"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.17,assignment:"CH\u2083"}],integration:6,from:1.1575,to:1.1824999999999999},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.97,assignment:"CH"}],integration:1,from:3.9200000000000004,to:4.0200000000000005}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"0960f149-6ed8-48d8-8f8d-5bbb41a68163"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.71,assignment:"CH\u2083"}],integration:3,from:1.69325,to:1.72675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.93,assignment:"CH\u2082(1)"}],integration:1,from:4.9125,to:4.9475},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.03,assignment:"CH\u2082(2)"}],integration:1,from:5.00375,to:5.05625},{signals:[{js:[],delta:5.84,assignment:"CH",multiplicity:"m"}],integration:1,from:5.8149999999999995,to:5.865}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"60f1496e-d868-488f-8d5b-bb41a68163b9"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.59,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.565,to:8.615},{signals:[{js:[],delta:7.28,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.255,to:7.305000000000001},{signals:[{js:[],delta:7.68,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.654999999999999,to:7.705}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"f1496ed8-68d8-4f8d-9bbb-41a68163b96e"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:8.69,assignment:"NH",multiplicity:"br t"}],integration:1,from:8.684999999999999,to:8.695},{signals:[{js:[],delta:6.79,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.765,to:6.815},{signals:[{js:[],delta:6.19,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.165,to:6.215000000000001}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"496ed868-d88f-4d5b-bb41-a68163b96e99"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.82,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.795,to:2.8449999999999998},{signals:[{js:[],delta:1.67,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.645,to:1.6949999999999998}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"6ed868d8-8f8d-4bbb-81a6-8163b96e9999"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.09,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.08499999999999999,to:.095}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"d868d88f-8d5b-4b41-a681-63b96e999952"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.69,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.665,to:3.715},{signals:[{js:[],delta:1.82,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.7950000000000002,to:1.845}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"68d88f8d-5bbb-41a6-8163-b96e9999525e"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.34,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.335,to:2.3449999999999998},{signals:[{js:[],delta:7.15,assignment:"CH(2,4,6)",multiplicity:"m"}],integration:3,from:7.125,to:7.175000000000001},{signals:[{js:[],delta:7.24,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.215,to:7.265000000000001}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"d88f8d5b-bb41-4681-a3b9-6e9999525e01"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.99,assignment:"CH\u2083"}],integration:6,from:.9675,to:1.0125},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.48,assignment:"CH\u2082"}],integration:4,from:2.44875,to:2.51125}],nucleus:"1H",solvent:"CD\u2082Cl\u2082",id:"8f8d5bbb-41a6-4163-b96e-9999525e0107"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:1.56,multiplicity:"s",assignment:"OH"}],integration:2,from:1.5550000000000002,to:1.565}],nucleus:"1H",solvent:"CDCl\u2083",id:"8d5bbb41-a681-43b9-ae99-99525e0107da"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:2.1,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.095,to:2.105}],nucleus:"1H",solvent:"CDCl\u2083",id:"5bbb41a6-8163-496e-9999-525e0107da57"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.17,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.165,to:2.175}],nucleus:"1H",solvent:"CDCl\u2083",id:"bb41a681-63b9-4e99-9952-5e0107da5791"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:2.1,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.095,to:2.105}],nucleus:"1H",solvent:"CDCl\u2083",id:"41a68163-b96e-4999-925e-0107da5791d0"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.36,multiplicity:"s",assignment:"CH"}],integration:6,from:7.355,to:7.365}],nucleus:"1H",solvent:"CDCl\u2083",id:"a68163b9-6e99-4952-9e01-07da5791d029"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.28,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.2750000000000001,to:1.285}],nucleus:"1H",solvent:"CDCl\u2083",id:"8163b96e-9999-425e-8107-da5791d029ab"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:7.26,multiplicity:"s",assignment:"CH"}],integration:1,from:7.255,to:7.265}],nucleus:"1H",solvent:"CDCl\u2083",id:"63b96e99-9952-4e01-87da-5791d029ab22"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.67,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.665,to:3.675}],nucleus:"1H",solvent:"CDCl\u2083",id:"b96e9999-525e-4107-9a57-91d029ab22e6"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.43,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.425,to:1.4349999999999998}],nucleus:"1H",solvent:"CDCl\u2083",id:"6e999952-5e01-47da-9791-d029ab22e67b"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.73,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.725,to:3.735}],nucleus:"1H",solvent:"CDCl\u2083",id:"9999525e-0107-4a57-91d0-29ab22e67b1a"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:5.3,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:5.295,to:5.305}],nucleus:"1H",solvent:"CDCl\u2083",id:"99525e01-07da-4791-9029-ab22e67b1a6c"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.21,assignment:"CH\u2083"}],integration:6,from:1.1875,to:1.2325},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.48,assignment:"CH\u2082"}],integration:4,from:3.44875,to:3.51125}],nucleus:"1H",solvent:"CDCl\u2083",id:"525e0107-da57-41d0-a9ab-22e67b1a6cf2"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.65,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.625,to:3.675},{signals:[{js:[],delta:3.57,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.545,to:3.5949999999999998},{signals:[{js:[],delta:3.39,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.3850000000000002,to:3.395}],nucleus:"1H",solvent:"CDCl\u2083",id:"5e0107da-5791-4029-ab22-e67b1a6cf259"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:8.02,multiplicity:"s",assignment:"CH"}],integration:1,from:8.014999999999999,to:8.025},{signals:[{js:[],delta:2.96,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.955,to:2.965},{signals:[{js:[],delta:2.88,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.875,to:2.885}],nucleus:"1H",solvent:"CDCl\u2083",id:"0107da57-91d0-49ab-a2e6-7b1a6cf259e5"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.71,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.705,to:3.715}],nucleus:"1H",solvent:"CDCl\u2083",id:"07da5791-d029-4b22-a67b-1a6cf259e5a7"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.4,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.395,to:3.405},{signals:[{js:[],delta:3.55,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.545,to:3.5549999999999997}],nucleus:"1H",solvent:"CDCl\u2083",id:"da5791d0-29ab-42e6-bb1a-6cf259e5a7ca"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.87,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.865,to:.875}],nucleus:"1H",solvent:"CDCl\u2083",id:"5791d029-ab22-467b-9a6c-f259e5a7ca3e"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.25,assignment:"CH\u2083"}],integration:3,from:1.2275,to:1.2725},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.72,assignment:"CH\u2082"}],integration:2,from:3.68875,to:3.75125},{signals:[{js:[],delta:1.32,multiplicity:"s",assignment:"OH"}],integration:1,from:1.3150000000000002,to:1.325}],nucleus:"1H",solvent:"CDCl\u2083",id:"91d029ab-22e6-4b1a-acf2-59e5a7ca3e20"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:2.05,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:2.045,to:2.0549999999999997},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.12,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.08875,to:4.15125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.26,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.2375,to:1.2825}],nucleus:"1H",solvent:"CDCl\u2083",id:"d029ab22-e67b-4a6c-b259-e5a7ca3e202e"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.4,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.3950000000000005,to:5.405}],nucleus:"1H",solvent:"CDCl\u2083",id:"29ab22e6-7b1a-4cf2-99e5-a7ca3e202e30"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.76,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.755,to:3.7649999999999997}],nucleus:"1H",solvent:"CDCl\u2083",id:"ab22e67b-1a6c-4259-a5a7-ca3e202e302d"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.84,to:.87,multiplicity:"m"},{signals:[{js:[],delta:1.25,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.23625,to:1.26375}],nucleus:"1H",solvent:"CDCl\u2083",id:"22e67b1a-6cf2-49e5-a7ca-3e202e302d69"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.24,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.2350000000000003,to:2.245}],nucleus:"1H",solvent:"CDCl\u2083",id:"e67b1a6c-f259-45a7-8a3e-202e302d6953"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.8575,to:.9025},{signals:[{js:[],delta:1.26,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.235,to:1.285}],nucleus:"1H",solvent:"CDCl\u2083",id:"7b1a6cf2-59e5-47ca-be20-2e302d6953ed"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.07,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.065,to:.07500000000000001}],nucleus:"1H",solvent:"CDCl\u2083",id:"1a6cf259-e5a7-4a3e-a02e-302d6953ed4d"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.65,assignment:"CH\u2083"}],integration:18,from:2.6331249999999997,to:2.666875}],nucleus:"1H",solvent:"CDCl\u2083",id:"6cf259e5-a7ca-4e20-ae30-2d6953ed4dc1"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.62,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.615,to:4.625}],nucleus:"1H",solvent:"CDCl\u2083",id:"f259e5a7-ca3e-402e-b02d-6953ed4dc1d7"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.67,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.665,to:7.675},{signals:[{js:[],delta:7.1,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.095,to:7.1049999999999995}],nucleus:"1H",solvent:"CDCl\u2083",id:"59e5a7ca-3e20-4e30-ad69-53ed4dc1d75b"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.22,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.215,to:.225}],nucleus:"1H",solvent:"CDCl\u2083",id:"e5a7ca3e-202e-402d-a953-ed4dc1d75bf5"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.49,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.4850000000000003,to:3.495},{signals:[{js:[],delta:1.09,multiplicity:"s",assignment:"OH"}],integration:1,from:1.0850000000000002,to:1.095}],nucleus:"1H",solvent:"CDCl\u2083",id:"a7ca3e20-2e30-4d69-93ed-4dc1d75bf5d3"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.33,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.325,to:4.335}],nucleus:"1H",solvent:"CDCl\u2083",id:"ca3e202e-302d-4953-ad4d-c1d75bf5d3f3"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.8575,to:.9025},{signals:[{js:[],delta:1.27,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.245,to:1.295}],nucleus:"1H",solvent:"CDCl\u2083",id:"3e202e30-2d69-43ed-8dc1-d75bf5d3f31d"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.9,assignment:"CH\u2083"}],integration:6,from:.87675,to:.92325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.32,assignment:"CH\u2082"}],integration:2,from:1.26025,to:1.37975}],nucleus:"1H",solvent:"CDCl\u2083",id:"202e302d-6953-4d4d-81d7-5bf5d3f31dbe"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.22,assignment:"CH\u2083"}],integration:6,from:1.2075,to:1.2325},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:4.04,assignment:"CH"}],integration:1,from:3.99,to:4.09}],nucleus:"1H",solvent:"CDCl\u2083",id:"2e302d69-53ed-4dc1-975b-f5d3f31dbeae"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.73,assignment:"CH\u2083"}],integration:3,from:1.71325,to:1.74675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.94,assignment:"CH\u2082(1)"}],integration:1,from:4.9225,to:4.9575000000000005},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.03,assignment:"CH\u2082(2)"}],integration:1,from:5.00375,to:5.05625},{signals:[{js:[],delta:5.83,assignment:"CH",multiplicity:"m"}],integration:1,from:5.805,to:5.855}],nucleus:"1H",solvent:"CDCl\u2083",id:"302d6953-ed4d-41d7-9bf5-d3f31dbeaef6"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.62,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.594999999999999,to:8.645},{signals:[{js:[],delta:7.29,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.265,to:7.315},{signals:[{js:[],delta:7.68,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.654999999999999,to:7.705}],nucleus:"1H",solvent:"CDCl\u2083",id:"2d6953ed-4dc1-475b-b5d3-f31dbeaef6dc"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:8.4,assignment:"NH",multiplicity:"br t"}],integration:1,from:8.395,to:8.405000000000001},{signals:[{js:[],delta:6.83,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.805,to:6.855},{signals:[{js:[],delta:6.26,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.234999999999999,to:6.285}],nucleus:"1H",solvent:"CDCl\u2083",id:"6953ed4d-c1d7-4bf5-93f3-1dbeaef6dcae"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.87,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.845,to:2.895},{signals:[{js:[],delta:1.68,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.655,to:1.7049999999999998}],nucleus:"1H",solvent:"CDCl\u2083",id:"53ed4dc1-d75b-45d3-b31d-beaef6dcae0f"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.07,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.065,to:.07500000000000001}],nucleus:"1H",solvent:"CDCl\u2083",id:"ed4dc1d7-5bf5-43f3-9dbe-aef6dcae0f08"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.76,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.735,to:3.7849999999999997},{signals:[{js:[],delta:1.85,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.8250000000000002,to:1.875}],nucleus:"1H",solvent:"CDCl\u2083",id:"4dc1d75b-f5d3-431d-beae-f6dcae0f089c"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.36,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.355,to:2.3649999999999998},{signals:[{js:[],delta:7.17,assignment:"CH(2,4,6)",multiplicity:"m"}],integration:3,from:7.145,to:7.195},{signals:[{js:[],delta:7.25,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.225,to:7.275}],nucleus:"1H",solvent:"CDCl\u2083",id:"c1d75bf5-d3f3-4dbe-aef6-dcae0f089ce5"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.03,assignment:"CH\u2083"}],integration:6,from:1.0075,to:1.0525},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.53,assignment:"CH\u2082"}],integration:4,from:2.49875,to:2.56125}],nucleus:"1H",solvent:"CDCl\u2083",id:"d75bf5d3-f31d-4eae-b6dc-ae0f089ce51b"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:.43,multiplicity:"s",assignment:"OH"}],integration:2,from:.425,to:.435}],nucleus:"1H",solvent:"toluene-d\u2088",id:"5bf5d3f3-1dbe-4ef6-9cae-0f089ce51bb1"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:1.57,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.5650000000000002,to:1.575}],nucleus:"1H",solvent:"toluene-d\u2088",id:"f5d3f31d-beae-46dc-ae0f-089ce51bb1a2"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:1.57,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:1.5650000000000002,to:1.575}],nucleus:"1H",solvent:"toluene-d\u2088",id:"d3f31dbe-aef6-4cae-8f08-9ce51bb1a21d"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:.69,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:.6849999999999999,to:.695}],nucleus:"1H",solvent:"toluene-d\u2088",id:"f31dbeae-f6dc-4e0f-889c-e51bb1a21dcc"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.12,multiplicity:"s",assignment:"CH"}],integration:6,from:7.115,to:7.125}],nucleus:"1H",solvent:"toluene-d\u2088",id:"1dbeaef6-dcae-4f08-9ce5-1bb1a21dcc47"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.03,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.0250000000000001,to:1.035},{signals:[{js:[],delta:.58,multiplicity:"s",assignment:"OH"}],integration:1,from:.575,to:.585}],nucleus:"1H",solvent:"toluene-d\u2088",id:"beaef6dc-ae0f-489c-a51b-b1a21dcc472a"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:6.1,multiplicity:"s",assignment:"CH"}],integration:1,from:6.095,to:6.1049999999999995}],nucleus:"1H",solvent:"toluene-d\u2088",id:"aef6dcae-0f08-4ce5-9bb1-a21dcc472ab0"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.36,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.355,to:3.3649999999999998}],nucleus:"1H",solvent:"toluene-d\u2088",id:"f6dcae0f-089c-451b-b1a2-1dcc472ab086"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.4,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.395,to:1.4049999999999998}],nucleus:"1H",solvent:"toluene-d\u2088",id:"dcae0f08-9ce5-4bb1-a21d-cc472ab08669"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:2.91,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:2.9050000000000002,to:2.915}],nucleus:"1H",solvent:"toluene-d\u2088",id:"ae0f089c-e51b-41a2-9dcc-472ab08669b5"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:4.32,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:4.315,to:4.325}],nucleus:"1H",solvent:"toluene-d\u2088",id:"0f089ce5-1bb1-421d-8c47-2ab08669b5cd"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.1,assignment:"CH\u2083"}],integration:6,from:1.0775000000000001,to:1.1225},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.25,assignment:"CH\u2082"}],integration:4,from:3.21875,to:3.28125}],nucleus:"1H",solvent:"toluene-d\u2088",id:"089ce51b-b1a2-4dcc-872a-b08669b5cd43"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.43,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.4050000000000002,to:3.455},{signals:[{js:[],delta:3.31,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.285,to:3.335},{signals:[{js:[],delta:3.12,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.115,to:3.125}],nucleus:"1H",solvent:"toluene-d\u2088",id:"9ce51bb1-a21d-4c47-aab0-8669b5cd43e2"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.57,multiplicity:"s",assignment:"CH"}],integration:1,from:7.565,to:7.575},{signals:[{js:[],delta:2.37,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.365,to:2.375},{signals:[{js:[],delta:1.96,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.955,to:1.9649999999999999}],nucleus:"1H",solvent:"toluene-d\u2088",id:"e51bb1a2-1dcc-472a-b086-69b5cd43e284"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.33,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.325,to:3.335}],nucleus:"1H",solvent:"toluene-d\u2088",id:"1bb1a21d-cc47-4ab0-8669-b5cd43e2842c"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.12,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.115,to:3.125},{signals:[{js:[],delta:3.31,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.305,to:3.315}],nucleus:"1H",solvent:"toluene-d\u2088",id:"b1a21dcc-472a-4086-a9b5-cd43e2842cb2"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.81,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.805,to:.8150000000000001}],nucleus:"1H",solvent:"toluene-d\u2088",id:"a21dcc47-2ab0-4669-b5cd-43e2842cb2c8"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.97,assignment:"CH\u2083"}],integration:3,from:.9475,to:.9924999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.36,assignment:"CH\u2082"}],integration:2,from:3.32875,to:3.39125},{signals:[{js:[],delta:.83,multiplicity:"s",assignment:"OH"}],integration:1,from:.825,to:.835}],nucleus:"1H",solvent:"toluene-d\u2088",id:"1dcc472a-b086-49b5-8d43-e2842cb2c88b"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:1.69,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:1.685,to:1.6949999999999998},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.87,assignment:"CH\u2082CH\u2083"}],integration:2,from:3.83875,to:3.90125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.94,assignment:"CH\u2082CH\u2083"}],integration:3,from:.9175,to:.9624999999999999}],nucleus:"1H",solvent:"toluene-d\u2088",id:"cc472ab0-8669-45cd-83e2-842cb2c88b81"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.25,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.245,to:5.255}],nucleus:"1H",solvent:"toluene-d\u2088",id:"472ab086-69b5-4d43-a284-2cb2c88b81eb"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.36,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.355,to:3.3649999999999998}],nucleus:"1H",solvent:"toluene-d\u2088",id:"2ab08669-b5cd-43e2-842c-b2c88b81eb96"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.89,to:.96,multiplicity:"m"},{signals:[{js:[],delta:1.33,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.3162500000000001,to:1.34375}],nucleus:"1H",solvent:"toluene-d\u2088",id:"b08669b5-cd43-4284-acb2-c88b81eb96d6"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.1,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.095,to:2.105}],nucleus:"1H",solvent:"toluene-d\u2088",id:"8669b5cd-43e2-442c-b2c8-8b81eb96d6bd"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.8575,to:.9025},{signals:[{js:[],delta:1.22,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.195,to:1.2449999999999999}],nucleus:"1H",solvent:"toluene-d\u2088",id:"69b5cd43-e284-4cb2-888b-81eb96d6bd71"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.1,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.095,to:.10500000000000001}],nucleus:"1H",solvent:"toluene-d\u2088",id:"b5cd43e2-842c-42c8-8b81-eb96d6bd718c"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.42,assignment:"CH\u2083"}],integration:18,from:2.4031249999999997,to:2.436875}],nucleus:"1H",solvent:"toluene-d\u2088",id:"cd43e284-2cb2-488b-81eb-96d6bd718cba"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.5,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.495,to:4.505}],nucleus:"1H",solvent:"toluene-d\u2088",id:"43e2842c-b2c8-4b81-ab96-d6bd718cbabb"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.3,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.295,to:7.305},{signals:[{js:[],delta:6.86,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:6.855,to:6.865}],nucleus:"1H",solvent:"toluene-d\u2088",id:"e2842cb2-c88b-41eb-96d6-bd718cbabbca"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.17,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.165,to:.17500000000000002}],nucleus:"1H",solvent:"toluene-d\u2088",id:"842cb2c8-8b81-4b96-96bd-718cbabbca91"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.03,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.025,to:3.0349999999999997}],nucleus:"1H",solvent:"toluene-d\u2088",id:"2cb2c88b-81eb-46d6-bd71-8cbabbca9182"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:3.01,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.005,to:3.0149999999999997}],nucleus:"1H",solvent:"toluene-d\u2088",id:"b2c88b81-eb96-46bd-b18c-babbca9182ad"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.87,assignment:"CH\u2083"}],integration:6,from:.8475,to:.8925},{signals:[{js:[],delta:1.25,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.225,to:1.275}],nucleus:"1H",solvent:"toluene-d\u2088",id:"c88b81eb-96d6-4d71-8cba-bbca9182ad01"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.89,assignment:"CH\u2083"}],integration:6,from:.86675,to:.91325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.32,assignment:"CH\u2082"}],integration:2,from:1.26025,to:1.37975}],nucleus:"1H",solvent:"toluene-d\u2088",id:"8b81eb96-d6bd-418c-babb-ca9182ad0197"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:.95,assignment:"CH\u2083"}],integration:6,from:.9375,to:.9624999999999999},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.65,assignment:"CH"}],integration:1,from:3.6,to:3.6999999999999997}],nucleus:"1H",solvent:"toluene-d\u2088",id:"81eb96d6-bd71-4cba-bbca-9182ad0197c7"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.55,assignment:"CH\u2083"}],integration:3,from:1.53325,to:1.56675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.92,assignment:"CH\u2082(1)"}],integration:1,from:4.9025,to:4.9375},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:4.98,assignment:"CH\u2082(2)"}],integration:1,from:4.95375,to:5.0062500000000005},{signals:[{js:[],delta:5.7,assignment:"CH",multiplicity:"m"}],integration:1,from:5.675,to:5.7250000000000005}],nucleus:"1H",solvent:"toluene-d\u2088",id:"eb96d6bd-718c-4abb-8a91-82ad0197c7ba"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.47,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.445,to:8.495000000000001},{signals:[{js:[],delta:6.67,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:6.645,to:6.695},{signals:[{js:[],delta:6.99,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:6.965,to:7.015000000000001}],nucleus:"1H",solvent:"toluene-d\u2088",id:"96d6bd71-8cba-4bca-9182-ad0197c7ba25"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:7.71,assignment:"NH",multiplicity:"br t"}],integration:1,from:7.705,to:7.715},{signals:[{js:[],delta:6.43,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.404999999999999,to:6.455},{signals:[{js:[],delta:6.27,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.244999999999999,to:6.295}],nucleus:"1H",solvent:"toluene-d\u2088",id:"d6bd718c-babb-4a91-82ad-0197c7ba258f"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.54,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.515,to:2.565},{signals:[{js:[],delta:1.36,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.3350000000000002,to:1.385}],nucleus:"1H",solvent:"toluene-d\u2088",id:"bd718cba-bbca-4182-ad01-97c7ba258f07"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.26,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.255,to:.265}],nucleus:"1H",solvent:"toluene-d\u2088",id:"718cbabb-ca91-42ad-8197-c7ba258f07d2"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.54,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.515,to:3.565},{signals:[{js:[],delta:1.43,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.405,to:1.4549999999999998}],nucleus:"1H",solvent:"toluene-d\u2088",id:"8cbabbca-9182-4d01-97c7-ba258f07d2cf"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.11,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.105,to:2.1149999999999998},{signals:[],integration:3,from:6.96,to:7.01,multiplicity:"m"},{signals:[{js:[],delta:7.09,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.0649999999999995,to:7.115}],nucleus:"1H",solvent:"toluene-d\u2088",id:"babbca91-82ad-4197-87ba-258f07d2cf76"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.95,assignment:"CH\u2083"}],integration:6,from:.9275,to:.9724999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.39,assignment:"CH\u2082"}],integration:4,from:2.35875,to:2.42125}],nucleus:"1H",solvent:"toluene-d\u2088",id:"bbca9182-ad01-47c7-ba25-8f07d2cf760b"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:.4,multiplicity:"s",assignment:"OH"}],integration:2,from:.395,to:.405}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"ca9182ad-0197-47ba-a58f-07d2cf760b06"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:1.52,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.5150000000000001,to:1.525}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"9182ad01-97c7-4a25-8f07-d2cf760b0655"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:1.55,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:1.5450000000000002,to:1.555}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"82ad0197-c7ba-458f-87d2-cf760b06559f"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:.58,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:.575,to:.585}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"ad0197c7-ba25-4f07-92cf-760b06559f23"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.15,multiplicity:"s",assignment:"CH"}],integration:6,from:7.1450000000000005,to:7.155}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"0197c7ba-258f-47d2-8f76-0b06559f2342"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.05,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.0450000000000002,to:1.055},{signals:[{js:[],delta:.63,multiplicity:"s",assignment:"OH"}],integration:1,from:.625,to:.635}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"97c7ba25-8f07-42cf-b60b-06559f2342f4"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:6.15,multiplicity:"s",assignment:"CH"}],integration:1,from:6.1450000000000005,to:6.155}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"c7ba258f-07d2-4f76-8b06-559f2342f456"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.39,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.3850000000000002,to:3.395}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"ba258f07-d2cf-460b-8655-9f2342f4565a"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.4,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.395,to:1.4049999999999998}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"258f07d2-cf76-4b06-959f-2342f4565a96"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:2.9,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:2.895,to:2.905}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"8f07d2cf-760b-4655-9f23-42f4565a9681"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:4.27,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:4.265,to:4.2749999999999995}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"07d2cf76-0b06-459f-a342-f4565a9681f2"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.11,assignment:"CH\u2083"}],integration:6,from:1.0875000000000001,to:1.1325},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.26,assignment:"CH\u2082"}],integration:4,from:3.22875,to:3.29125}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"d2cf760b-0655-4f23-82f4-565a9681f284"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.46,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.435,to:3.485},{signals:[{js:[],delta:3.34,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.315,to:3.3649999999999998},{signals:[{js:[],delta:3.11,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.105,to:3.1149999999999998}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"cf760b06-559f-4342-b456-5a9681f28458"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.63,multiplicity:"s",assignment:"CH"}],integration:1,from:7.625,to:7.635},{signals:[{js:[],delta:2.36,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.355,to:2.3649999999999998},{signals:[{js:[],delta:1.86,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.8550000000000002,to:1.865}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"760b0655-9f23-42f4-965a-9681f28458e3"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.35,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.345,to:3.355}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"0b06559f-2342-4456-9a96-81f28458e3ce"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.12,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.115,to:3.125},{signals:[{js:[],delta:3.33,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.325,to:3.335}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"06559f23-42f4-465a-9681-f28458e3ce97"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.8,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.795,to:.805}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"559f2342-f456-4a96-81f2-8458e3ce9766"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.96,assignment:"CH\u2083"}],integration:3,from:.9375,to:.9824999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.34,assignment:"CH\u2082"}],integration:2,from:3.30875,to:3.37125},{signals:[{js:[],delta:.5,multiplicity:"s",assignment:"OH"}],integration:1,from:.495,to:.505}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"9f2342f4-565a-4681-b284-58e3ce9766fc"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:1.65,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:1.645,to:1.6549999999999998},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.89,assignment:"CH\u2082CH\u2083"}],integration:2,from:3.85875,to:3.92125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.92,assignment:"CH\u2082CH\u2083"}],integration:3,from:.8975000000000001,to:.9425}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"2342f456-5a96-41f2-8458-e3ce9766fcbf"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.25,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.245,to:5.255}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"42f4565a-9681-4284-98e3-ce9766fcbf3e"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.41,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.4050000000000002,to:3.415}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"f4565a96-81f2-4458-a3ce-9766fcbf3e4c"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.9,to:.98,multiplicity:"m"},{signals:[{js:[],delta:1.32,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.3062500000000001,to:1.33375}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"565a9681-f284-48e3-8e97-66fcbf3e4cbd"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.13,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.125,to:2.135}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"5a9681f2-8458-43ce-9766-fcbf3e4cbdf3"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.89,assignment:"CH\u2083"}],integration:6,from:.8675,to:.9125},{signals:[{js:[],delta:1.24,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.215,to:1.265}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"9681f284-58e3-4e97-a6fc-bf3e4cbdf34f"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.12,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.11499999999999999,to:.125}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"81f28458-e3ce-4766-bcbf-3e4cbdf34fd4"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.4,assignment:"CH\u2083"}],integration:18,from:2.3831249999999997,to:2.416875}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"f28458e3-ce97-46fc-bf3e-4cbdf34fd49d"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.47,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.465,to:4.475}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"8458e3ce-9766-4cbf-be4c-bdf34fd49d29"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.33,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.325,to:7.335},{signals:[{js:[],delta:6.9,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:6.8950000000000005,to:6.905}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"58e3ce97-66fc-4f3e-8cbd-f34fd49d2907"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.16,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.155,to:.165}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"e3ce9766-fcbf-4e4c-bdf3-4fd49d290767"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.07,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.065,to:3.0749999999999997}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"ce9766fc-bf3e-4cbd-b34f-d49d290767c6"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:2.94,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.935,to:2.945}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"9766fcbf-3e4c-4df3-8fd4-9d290767c6a3"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.87,assignment:"CH\u2083"}],integration:6,from:.8475,to:.8925},{signals:[{js:[],delta:1.23,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.205,to:1.255}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"66fcbf3e-4cbd-434f-949d-290767c6a35c"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.86,assignment:"CH\u2083"}],integration:6,from:.83675,to:.88325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.26,assignment:"CH\u2082"}],integration:2,from:1.20025,to:1.31975}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"fcbf3e4c-bdf3-4fd4-9d29-0767c6a35ce5"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:.95,assignment:"CH\u2083"}],integration:6,from:.9375,to:.9624999999999999},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.67,assignment:"CH"}],integration:1,from:3.62,to:3.7199999999999998}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"bf3e4cbd-f34f-449d-a907-67c6a35ce585"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.55,assignment:"CH\u2083"}],integration:3,from:1.53325,to:1.56675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.95,assignment:"CH\u2082(1)"}],integration:1,from:4.9325,to:4.9675},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.01,assignment:"CH\u2082(2)"}],integration:1,from:4.98375,to:5.03625},{signals:[{js:[],delta:5.72,assignment:"CH",multiplicity:"m"}],integration:1,from:5.694999999999999,to:5.745}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"3e4cbdf3-4fd4-4d29-8767-c6a35ce585c8"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.53,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.504999999999999,to:8.555},{signals:[{js:[],delta:6.66,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:6.635,to:6.6850000000000005},{signals:[{js:[],delta:6.98,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:6.955,to:7.005000000000001}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"4cbdf34f-d49d-4907-a7c6-a35ce585c82c"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:7.8,assignment:"NH",multiplicity:"br t"}],integration:1,from:7.795,to:7.805},{signals:[{js:[],delta:6.48,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.455,to:6.505000000000001},{signals:[{js:[],delta:6.37,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.345,to:6.3950000000000005}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"bdf34fd4-9d29-4767-86a3-5ce585c82c55"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.54,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.515,to:2.565},{signals:[{js:[],delta:1.33,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.3050000000000002,to:1.355}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"f34fd49d-2907-47c6-a35c-e585c82c5555"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.29,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.285,to:.295}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"4fd49d29-0767-46a3-9ce5-85c82c555591"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.57,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.545,to:3.5949999999999998},{signals:[{js:[],delta:1.4,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.375,to:1.4249999999999998}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"d49d2907-67c6-435c-a585-c82c55559159"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.11,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.105,to:2.1149999999999998},{signals:[{js:[],delta:7.02,assignment:"CH(2,4,6)",multiplicity:"m"}],integration:3,from:6.994999999999999,to:7.045},{signals:[{js:[],delta:7.13,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.1049999999999995,to:7.155}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"9d290767-c6a3-4ce5-85c8-2c5555915908"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.96,assignment:"CH\u2083"}],integration:6,from:.9375,to:.9824999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.4,assignment:"CH\u2082"}],integration:4,from:2.36875,to:2.43125}],nucleus:"1H",solvent:"C\u2086D\u2086",id:"290767c6-a35c-4585-882c-55559159087d"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:1.03,multiplicity:"s",assignment:"OH"}],integration:2,from:1.0250000000000001,to:1.035}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"0767c6a3-5ce5-45c8-ac55-559159087d42"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:1.76,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.7550000000000001,to:1.765}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"67c6a35c-e585-482c-9555-9159087d42d6"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:1.77,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:1.7650000000000001,to:1.775}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"c6a35ce5-85c8-4c55-9591-59087d42d6db"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:1.21,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.205,to:1.2149999999999999}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"a35ce585-c82c-4555-9159-087d42d6dbf8"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.2,multiplicity:"s",assignment:"CH"}],integration:6,from:7.195,to:7.205}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"5ce585c8-2c55-4591-9908-7d42d6dbf8f6"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.12,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.1150000000000002,to:1.125},{signals:[{js:[],delta:1.3,multiplicity:"s",assignment:"OH"}],integration:1,from:1.2950000000000002,to:1.305}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"e585c82c-5555-4159-887d-42d6dbf8f60a"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:6.74,multiplicity:"s",assignment:"CH"}],integration:1,from:6.735,to:6.745}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"85c82c55-5591-4908-bd42-d6dbf8f60ac4"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.41,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.4050000000000002,to:3.415}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"c82c5555-9159-487d-82d6-dbf8f60ac4bf"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.37,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.3650000000000002,to:1.375}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"2c555591-5908-4d42-96db-f8f60ac4bf95"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.26,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.255,to:3.2649999999999997}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"55559159-087d-42d6-9bf8-f60ac4bf9543"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:4.77,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:4.765,to:4.7749999999999995}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"55915908-7d42-46db-b8f6-0ac4bf95430a"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.1,assignment:"CH\u2083"}],integration:6,from:1.0775000000000001,to:1.1225},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.31,assignment:"CH\u2082"}],integration:4,from:3.27875,to:3.34125}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"9159087d-42d6-4bf8-b60a-c4bf95430a06"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.49,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.4650000000000003,to:3.515},{signals:[{js:[],delta:3.37,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.345,to:3.395},{signals:[{js:[],delta:3.16,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.1550000000000002,to:3.165}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"59087d42-d6db-48f6-8ac4-bf95430a06db"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.73,multiplicity:"s",assignment:"CH"}],integration:1,from:7.7250000000000005,to:7.735},{signals:[{js:[],delta:2.51,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.505,to:2.5149999999999997},{signals:[{js:[],delta:2.3,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.295,to:2.3049999999999997}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"087d42d6-dbf8-460a-84bf-95430a06db47"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.45,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.4450000000000003,to:3.455}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"7d42d6db-f8f6-4ac4-bf95-430a06db470f"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.17,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.165,to:3.175},{signals:[{js:[],delta:3.37,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.365,to:3.375}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"42d6dbf8-f60a-44bf-9543-0a06db470fd2"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.79,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.785,to:.795}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"d6dbf8f6-0ac4-4f95-830a-06db470fd209"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.06,assignment:"CH\u2083"}],integration:3,from:1.0375,to:1.0825},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.51,assignment:"CH\u2082"}],integration:2,from:3.47875,to:3.54125},{signals:[{js:[],delta:1.39,multiplicity:"s",assignment:"OH"}],integration:1,from:1.385,to:1.3949999999999998}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"dbf8f60a-c4bf-4543-8a06-db470fd209ad"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:1.78,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:1.7750000000000001,to:1.785},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.96,assignment:"CH\u2082CH\u2083"}],integration:2,from:3.92875,to:3.99125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.04,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.0175,to:1.0625}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"f8f60ac4-bf95-430a-86db-470fd209adca"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.29,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.285,to:5.295}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"f60ac4bf-9543-4a06-9b47-0fd209adca98"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.58,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.575,to:3.585}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"0ac4bf95-430a-46db-870f-d209adca98b8"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.86,to:.92,multiplicity:"m"},{signals:[{js:[],delta:1.3,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.2862500000000001,to:1.31375}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"c4bf9543-0a06-4b47-8fd2-09adca98b85d"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.1,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.095,to:2.105}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"bf95430a-06db-470f-9209-adca98b85db4"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.85,assignment:"CH\u2083"}],integration:6,from:.8275,to:.8724999999999999},{signals:[{js:[],delta:1.19,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.165,to:1.2149999999999999}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"95430a06-db47-4fd2-89ad-ca98b85db45f"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.1,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.095,to:.10500000000000001}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"430a06db-470f-4209-adca-98b85db45fe8"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.47,assignment:"CH\u2083"}],integration:18,from:2.453125,to:2.4868750000000004}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"0a06db47-0fd2-49ad-8a98-b85db45fe879"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.49,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.485,to:4.495}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"06db470f-d209-4dca-98b8-5db45fe87967"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.53,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.525,to:7.535},{signals:[{js:[],delta:7.01,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.005,to:7.015}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"db470fd2-09ad-4a98-b85d-b45fe8796726"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.15,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.145,to:.155}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"470fd209-adca-48b8-9db4-5fe8796726c0"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.25,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.245,to:3.255},{signals:[{js:[],delta:1.3,multiplicity:"s",assignment:"OH"}],integration:1,from:1.2950000000000002,to:1.305}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"0fd209ad-ca98-485d-b45f-e8796726c032"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:3.59,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.585,to:3.5949999999999998}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"d209adca-98b8-4db4-9fe8-796726c032b2"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.84,assignment:"CH\u2083"}],integration:6,from:.8175,to:.8624999999999999},{signals:[{js:[],delta:1.23,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.205,to:1.255}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"2484baf3-021c-4154-b71c-8dc862404978"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.84,assignment:"CH\u2083"}],integration:6,from:.81675,to:.86325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.26,assignment:"CH\u2082"}],integration:2,from:1.20025,to:1.31975}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"84baf302-1c81-44f7-9c8d-c862404978c3"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.04,assignment:"CH\u2083"}],integration:6,from:1.0275,to:1.0525},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.82,assignment:"CH"}],integration:1,from:3.77,to:3.8699999999999997}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"baf3021c-8154-471c-8dc8-62404978c306"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.58,assignment:"CH\u2083"}],integration:3,from:1.56325,to:1.5967500000000001},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.91,assignment:"CH\u2082(1)"}],integration:1,from:4.8925,to:4.9275},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:4.98,assignment:"CH\u2082(2)"}],integration:1,from:4.95375,to:5.0062500000000005},{signals:[{js:[],delta:5.72,assignment:"CH",multiplicity:"m"}],integration:1,from:5.694999999999999,to:5.745}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"f3021c81-54f7-4c8d-8862-404978c3064b"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.51,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.485,to:8.535},{signals:[{js:[],delta:6.9,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:6.875,to:6.925000000000001},{signals:[{js:[],delta:7.25,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.225,to:7.275}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"021c8154-f71c-4dc8-a240-4978c3064b78"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:8.61,assignment:"NH",multiplicity:"br t"}],integration:1,from:8.604999999999999,to:8.615},{signals:[{js:[],delta:6.62,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.595,to:6.6450000000000005},{signals:[{js:[],delta:6.27,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.244999999999999,to:6.295}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"1c8154f7-1c8d-4862-8049-78c3064b78fd"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.64,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.615,to:2.665},{signals:[{js:[],delta:1.43,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.405,to:1.4549999999999998}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"8154f71c-8dc8-4240-8978-c3064b78fd49"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.14,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.135,to:.14500000000000002}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"54f71c8d-c862-4049-b8c3-064b78fd49ac"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.59,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.565,to:3.6149999999999998},{signals:[{js:[],delta:1.55,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.5250000000000001,to:1.575}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"f71c8dc8-6240-4978-8306-4b78fd49ac97"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.16,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.1550000000000002,to:2.165},{signals:[],integration:3,from:7.01,to:7.08,multiplicity:"m"},{signals:[],integration:2,from:7.1,to:7.17,multiplicity:"m"}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"1c8dc862-4049-48c3-864b-78fd49ac9794"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.93,assignment:"CH\u2083"}],integration:6,from:.9075000000000001,to:.9525},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.39,assignment:"CH\u2082"}],integration:4,from:2.35875,to:2.42125}],nucleus:"1H",solvent:"C\u2086D\u2085Cl",id:"8dc86240-4978-4306-8b78-fd49ac979488"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:2.84,multiplicity:"s",assignment:"OH"}],integration:2,from:2.835,to:2.8449999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"c8624049-78c3-464b-b8fd-49ac9794886f"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:1.96,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.955,to:1.9649999999999999}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"62404978-c306-4b78-bd49-ac9794886f6a"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.09,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.085,to:2.0949999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"404978c3-064b-48fd-89ac-9794886f6a68"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:2.05,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.045,to:2.0549999999999997}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"4978c306-4b78-4d49-ac97-94886f6a6836"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.36,multiplicity:"s",assignment:"CH"}],integration:6,from:7.355,to:7.365}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"78c3064b-78fd-49ac-9794-886f6a6836b7"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.18,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.175,to:1.1849999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"c3064b78-fd49-4c97-9488-6f6a6836b70b"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:8.02,multiplicity:"s",assignment:"CH"}],integration:1,from:8.014999999999999,to:8.025}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"064b78fd-49ac-4794-886f-6a6836b70b2a"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.59,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.585,to:3.5949999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"4b78fd49-ac97-4488-af6a-6836b70b2a7a"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.43,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.425,to:1.4349999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"78fd49ac-9794-486f-aa68-36b70b2a7aa2"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.87,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.865,to:3.875}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"fd49ac97-9488-4f6a-a836-b70b2a7aa221"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:5.63,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:5.625,to:5.635}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"49ac9794-886f-4a68-b6b7-0b2a7aa2218d"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.11,assignment:"CH\u2083"}],integration:6,from:1.0875000000000001,to:1.1325},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.41,assignment:"CH\u2082"}],integration:4,from:3.37875,to:3.44125}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"ac979488-6f6a-4836-b70b-2a7aa2218dbe"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.56,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.535,to:3.585},{signals:[{js:[],delta:3.47,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.4450000000000003,to:3.495},{signals:[{js:[],delta:3.28,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.275,to:3.2849999999999997}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"9794886f-6a68-46b7-8b2a-7aa2218dbed6"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.96,multiplicity:"s",assignment:"CH"}],integration:1,from:7.955,to:7.965},{signals:[{js:[],delta:2.94,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.935,to:2.945},{signals:[{js:[],delta:2.78,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.775,to:2.7849999999999997}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"94886f6a-6836-470b-aa7a-a2218dbed615"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.59,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.585,to:3.5949999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"886f6a68-36b7-4b2a-baa2-218dbed615a1"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.28,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.275,to:3.2849999999999997},{signals:[{js:[],delta:3.46,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.455,to:3.465}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"6f6a6836-b70b-4a7a-a221-8dbed615a1e0"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.83,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.825,to:.835}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"6a6836b7-0b2a-4aa2-a18d-bed615a1e08e"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.12,assignment:"CH\u2083"}],integration:3,from:1.0975000000000001,to:1.1425},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.57,assignment:"CH\u2082"}],integration:2,from:3.53875,to:3.60125},{signals:[{js:[],delta:3.39,multiplicity:"s",assignment:"OH"}],integration:1,from:3.3850000000000002,to:3.395}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"6836b70b-2a7a-4221-8dbe-d615a1e08e7f"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:1.97,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:1.965,to:1.9749999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.05,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.01875,to:4.08125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.2,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.1775,to:1.2225}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"36b70b2a-7aa2-418d-bed6-15a1e08e7f29"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.38,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.375,to:5.385}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"b70b2a7a-a221-4dbe-9615-a1e08e7f294b"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.28,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.275,to:3.2849999999999997}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"0b2a7aa2-218d-4ed6-95a1-e08e7f294bb7"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[{js:[],delta:.9,assignment:"CH\u2083",multiplicity:"m"}],integration:6,from:.875,to:.925},{signals:[{js:[],delta:1.29,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.27625,to:1.30375}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"2a7aa221-8dbe-4615-a1e0-8e7f294bb7bc"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.17,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.165,to:2.175}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"7aa2218d-bed6-45a1-a08e-7f294bb7bc52"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.8575,to:.9025},{signals:[{js:[],delta:1.28,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.2550000000000001,to:1.305}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"a2218dbe-d615-41e0-8e7f-294bb7bc5242"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.07,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.065,to:.07500000000000001}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"218dbed6-15a1-408e-bf29-4bb7bc524263"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.59,assignment:"CH\u2083"}],integration:18,from:2.5731249999999997,to:2.606875}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"8dbed615-a1e0-4e7f-a94b-b7bc52426331"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.54,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.535,to:4.545}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"bed615a1-e08e-4f29-8bb7-bc5242633188"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.62,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.615,to:7.625},{signals:[{js:[],delta:7.04,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.035,to:7.045}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"d615a1e0-8e7f-494b-b7bc-524263318818"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.17,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.165,to:.17500000000000002}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"15a1e08e-7f29-4bb7-bc52-42633188185a"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.31,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.305,to:3.315},{signals:[{js:[],delta:3.12,multiplicity:"s",assignment:"OH"}],integration:1,from:3.115,to:3.125}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"a1e08e7f-294b-47bc-9242-633188185a18"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.43,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.425,to:4.435}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"e08e7f29-4bb7-4c52-8263-3188185a186d"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.8575,to:.9025},{signals:[{js:[],delta:1.27,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.245,to:1.295}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"8e7f294b-b7bc-4242-a331-88185a186dbf"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.85675,to:.90325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.31,assignment:"CH\u2082"}],integration:2,from:1.25025,to:1.36975}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"7f294bb7-bc52-4263-b188-185a186dbf3c"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.1,assignment:"CH\u2083"}],integration:6,from:1.0875000000000001,to:1.1125},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.9,assignment:"CH"}],integration:1,from:3.85,to:3.9499999999999997}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"294bb7bc-5242-4331-8818-5a186dbf3c22"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.68,assignment:"CH\u2083"}],integration:3,from:1.66325,to:1.69675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.9,assignment:"CH\u2082(1)"}],integration:1,from:4.8825,to:4.9175},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5,assignment:"CH\u2082(2)"}],integration:1,from:4.97375,to:5.02625},{signals:[{js:[],delta:5.81,assignment:"CH",multiplicity:"m"}],integration:1,from:5.784999999999999,to:5.835}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"4bb7bc52-4263-4188-985a-186dbf3c222a"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.58,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.555,to:8.605},{signals:[{js:[],delta:7.35,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.324999999999999,to:7.375},{signals:[{js:[],delta:7.76,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.734999999999999,to:7.785}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"b7bc5242-6331-4818-9a18-6dbf3c222ad8"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:10.02,assignment:"NH",multiplicity:"br t"}],integration:1,from:10.014999999999999,to:10.025},{signals:[{js:[],delta:6.77,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.744999999999999,to:6.795},{signals:[{js:[],delta:6.07,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.045,to:6.095000000000001}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"bc524263-3188-485a-986d-bf3c222ad8ae"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"52426331-8818-4a18-adbf-3c222ad8ae1e"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.13,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.125,to:.135}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"42633188-185a-486d-bf3c-222ad8ae1e2e"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.63,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.605,to:3.655},{signals:[{js:[],delta:1.79,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.7650000000000001,to:1.815}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"63318818-5a18-4dbf-bc22-2ad8ae1e2e4b"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.32,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.315,to:2.3249999999999997},{signals:[],integration:3,from:7.1,to:7.2,multiplicity:"m"},{signals:[],integration:2,from:7.1,to:7.2,multiplicity:"m"}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"3188185a-186d-4f3c-a22a-d8ae1e2e4b80"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.96,assignment:"CH\u2083"}],integration:6,from:.9375,to:.9824999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.45,assignment:"CH\u2082"}],integration:4,from:2.41875,to:2.48125}],nucleus:"1H",solvent:"(CD\u2083)\u2082CO",id:"88185a18-6dbf-4c22-aad8-ae1e2e4b8044"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:3.33,multiplicity:"s",assignment:"OH"}],integration:2,from:3.325,to:3.335}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"185a186d-bf3c-422a-98ae-1e2e4b8044bc"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:1.91,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.905,to:1.9149999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"5a186dbf-3c22-4ad8-ae1e-2e4b8044bc39"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.09,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.085,to:2.0949999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"186dbf3c-222a-48ae-9e2e-4b8044bc39e3"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:2.07,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.065,to:2.0749999999999997}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"6dbf3c22-2ad8-4e1e-ae4b-8044bc39e374"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.37,multiplicity:"s",assignment:"CH"}],integration:6,from:7.365,to:7.375}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"bf3c222a-d8ae-4e2e-8b80-44bc39e37405"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.11,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.1050000000000002,to:1.115},{signals:[{js:[],delta:4.19,multiplicity:"s",assignment:"OH"}],integration:1,from:4.1850000000000005,to:4.195}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"3c222ad8-ae1e-4e4b-8044-bc39e3740566"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:8.32,multiplicity:"s",assignment:"CH"}],integration:1,from:8.315,to:8.325000000000001}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"222ad8ae-1e2e-4b80-84bc-39e37405660a"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.51,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.505,to:3.5149999999999997}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"2ad8ae1e-2e4b-4044-bc39-e37405660a11"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.4,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.395,to:1.4049999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"d8ae1e2e-4b80-44bc-b9e3-7405660a11e7"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.9,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.895,to:3.905}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"ae1e2e4b-8044-4c39-a374-05660a11e7e2"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:5.76,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:5.755,to:5.765}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"1e2e4b80-44bc-49e3-b405-660a11e7e2ed"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.09,assignment:"CH\u2083"}],integration:6,from:1.0675000000000001,to:1.1125},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.38,assignment:"CH\u2082"}],integration:4,from:3.34875,to:3.41125}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"2e4b8044-bc39-4374-8566-0a11e7e2ed6d"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.51,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.485,to:3.5349999999999997},{signals:[{js:[],delta:3.38,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.355,to:3.405},{signals:[{js:[],delta:3.24,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.2350000000000003,to:3.245}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"4b8044bc-39e3-4405-a60a-11e7e2ed6d5e"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.95,multiplicity:"s",assignment:"CH"}],integration:1,from:7.945,to:7.955},{signals:[{js:[],delta:2.89,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.8850000000000002,to:2.895},{signals:[{js:[],delta:2.73,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.725,to:2.735}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"8044bc39-e374-4566-8a11-e7e2ed6d5ef5"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.57,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.565,to:3.5749999999999997}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"44bc39e3-7405-460a-91e7-e2ed6d5ef5f2"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.24,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.2350000000000003,to:3.245},{signals:[{js:[],delta:3.43,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.4250000000000003,to:3.435}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"bc39e374-0566-4a11-a7e2-ed6d5ef5f25f"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.82,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.815,to:.825}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"39e37405-660a-41e7-a2ed-6d5ef5f25f47"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.06,assignment:"CH\u2083"}],integration:3,from:1.0375,to:1.0825},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.44,assignment:"CH\u2082"}],integration:2,from:3.40875,to:3.47125},{signals:[{js:[],delta:4.63,multiplicity:"s",assignment:"OH"}],integration:1,from:4.625,to:4.635}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"e3740566-0a11-47e2-ad6d-5ef5f25f4780"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:1.99,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:1.985,to:1.9949999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.03,assignment:"CH\u2082CH\u2083"}],integration:2,from:3.9987500000000002,to:4.06125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.17,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.1475,to:1.1925}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"7405660a-11e7-42ed-ad5e-f5f25f4780e8"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.41,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.405,to:5.415}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"05660a11-e7e2-4d6d-9ef5-f25f4780e862"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.34,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.335,to:3.3449999999999998}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"660a11e7-e2ed-4d5e-b5f2-5f4780e86228"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.82,to:.88,multiplicity:"m"},{signals:[{js:[],delta:1.24,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.22625,to:1.25375}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"0a11e7e2-ed6d-4ef5-b25f-4780e8622801"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.14,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.1350000000000002,to:2.145}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"11e7e2ed-6d5e-45f2-9f47-80e86228014e"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.86,assignment:"CH\u2083"}],integration:6,from:.8375,to:.8825},{signals:[{js:[],delta:1.25,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.225,to:1.275}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"e7e2ed6d-5ef5-425f-8780-e86228014ec5"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.06,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.055,to:.065}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"e2ed6d5e-f5f2-4f47-80e8-6228014ec5ac"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.53,assignment:"CH\u2083"}],integration:18,from:2.5131249999999996,to:2.546875}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"ed6d5ef5-f25f-4780-a862-28014ec5acfa"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.61,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.605,to:4.615}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"6d5ef5f2-5f47-40e8-a228-014ec5acfa40"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.63,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.625,to:7.635},{signals:[{js:[],delta:7.01,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.005,to:7.015}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"5ef5f25f-4780-4862-a801-4ec5acfa405d"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.2,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.195,to:.20500000000000002}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"f5f25f47-80e8-4228-814e-c5acfa405da5"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.16,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.1550000000000002,to:3.165},{signals:[{js:[],delta:4.01,multiplicity:"s",assignment:"OH"}],integration:1,from:4.005,to:4.015}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"f25f4780-e862-4801-8ec5-acfa405da567"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.42,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.415,to:4.425}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"5f4780e8-6228-414e-85ac-fa405da56735"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.86,assignment:"CH\u2083"}],integration:6,from:.8375,to:.8825},{signals:[{js:[],delta:1.27,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.245,to:1.295}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"4780e862-2801-4ec5-acfa-405da5673562"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.87,assignment:"CH\u2083"}],integration:6,from:.84675,to:.89325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.29,assignment:"CH\u2082"}],integration:2,from:1.23025,to:1.34975}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"80e86228-014e-45ac-ba40-5da567356209"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.04,assignment:"CH\u2083"}],integration:6,from:1.0275,to:1.0525},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.78,assignment:"CH"}],integration:1,from:3.73,to:3.8299999999999996}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"e8622801-4ec5-4cfa-805d-a5673562092f"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.68,assignment:"CH\u2083"}],integration:3,from:1.66325,to:1.69675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.94,assignment:"CH\u2082(1)"}],integration:1,from:4.9225,to:4.9575000000000005},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.03,assignment:"CH\u2082(2)"}],integration:1,from:5.00375,to:5.05625},{signals:[{js:[],delta:5.8,assignment:"CH",multiplicity:"m"}],integration:1,from:5.7749999999999995,to:5.825}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"6228014e-c5ac-4a40-9da5-673562092faa"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.58,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.555,to:8.605},{signals:[{js:[],delta:7.39,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.364999999999999,to:7.415},{signals:[{js:[],delta:7.79,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.765,to:7.815}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"28014ec5-acfa-405d-a567-3562092faa1f"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:10.75,assignment:"NH",multiplicity:"br t"}],integration:1,from:10.745,to:10.755},{signals:[{js:[],delta:6.73,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.705,to:6.755000000000001},{signals:[{js:[],delta:6.01,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:5.984999999999999,to:6.035}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"014ec5ac-fa40-4da5-a735-62092faa1f30"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.67,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.645,to:2.695},{signals:[{js:[],delta:1.55,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.5250000000000001,to:1.575}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"4ec5acfa-405d-4567-b562-092faa1f302e"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:-.06,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:-.065,to:-.055}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"c5acfa40-5da5-4735-a209-2faa1f302e9a"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.6,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.575,to:3.625},{signals:[{js:[],delta:1.76,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.735,to:1.785}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"acfa405d-a567-4562-892f-aa1f302e9ad4"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.3,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.295,to:2.3049999999999997},{signals:[{js:[],delta:7.18,assignment:"CH(2,4,6)",multiplicity:"m"}],integration:3,from:7.154999999999999,to:7.205},{signals:[{js:[],delta:7.25,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.225,to:7.275}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"fa405da5-6735-4209-afaa-1f302e9ad415"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.93,assignment:"CH\u2083"}],integration:6,from:.9075000000000001,to:.9525},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.43,assignment:"CH\u2082"}],integration:4,from:2.39875,to:2.46125}],nucleus:"1H",solvent:"(CD\u2083)\u2082SO",id:"405da567-3562-492f-aa1f-302e9ad41578"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:2.13,multiplicity:"s",assignment:"OH"}],integration:2,from:2.125,to:2.135}],nucleus:"1H",solvent:"CD\u2083CN",id:"5da56735-6209-4faa-9f30-2e9ad4157846"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:1.96,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.955,to:1.9649999999999999}],nucleus:"1H",solvent:"CD\u2083CN",id:"a5673562-092f-4a1f-b02e-9ad4157846b1"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.08,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.075,to:2.085}],nucleus:"1H",solvent:"CD\u2083CN",id:"67356209-2faa-4f30-ae9a-d4157846b142"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:1.96,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.955,to:1.9649999999999999}],nucleus:"1H",solvent:"CD\u2083CN",id:"3562092f-aa1f-402e-9ad4-157846b1423b"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.37,multiplicity:"s",assignment:"CH"}],integration:6,from:7.365,to:7.375}],nucleus:"1H",solvent:"CD\u2083CN",id:"62092faa-1f30-4e9a-9415-7846b1423bfc"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.16,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.155,to:1.1649999999999998},{signals:[{js:[],delta:2.18,multiplicity:"s",assignment:"OH"}],integration:1,from:2.1750000000000003,to:2.185}],nucleus:"1H",solvent:"CD\u2083CN",id:"092faa1f-302e-4ad4-9578-46b1423bfc05"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:7.58,multiplicity:"s",assignment:"CH"}],integration:1,from:7.575,to:7.585}],nucleus:"1H",solvent:"CD\u2083CN",id:"2faa1f30-2e9a-4415-b846-b1423bfc05e7"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.51,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.505,to:3.5149999999999997}],nucleus:"1H",solvent:"CD\u2083CN",id:"aa1f302e-9ad4-4578-86b1-423bfc05e7a1"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.44,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.435,to:1.4449999999999998}],nucleus:"1H",solvent:"CD\u2083CN",id:"1f302e9a-d415-4846-b142-3bfc05e7a110"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.81,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.805,to:3.815}],nucleus:"1H",solvent:"CD\u2083CN",id:"302e9ad4-1578-46b1-823b-fc05e7a11081"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:5.44,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:5.4350000000000005,to:5.445}],nucleus:"1H",solvent:"CD\u2083CN",id:"2e9ad415-7846-4142-bbfc-05e7a11081c2"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.12,assignment:"CH\u2083"}],integration:6,from:1.0975000000000001,to:1.1425},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.42,assignment:"CH\u2082"}],integration:4,from:3.38875,to:3.45125}],nucleus:"1H",solvent:"CD\u2083CN",id:"9ad41578-46b1-423b-bc05-e7a11081c2a6"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.53,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.505,to:3.5549999999999997},{signals:[{js:[],delta:3.45,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.4250000000000003,to:3.475},{signals:[{js:[],delta:3.29,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.285,to:3.295}],nucleus:"1H",solvent:"CD\u2083CN",id:"d4157846-b142-4bfc-85e7-a11081c2a613"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.92,multiplicity:"s",assignment:"CH"}],integration:1,from:7.915,to:7.925},{signals:[{js:[],delta:2.89,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.8850000000000002,to:2.895},{signals:[{js:[],delta:2.77,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.765,to:2.775}],nucleus:"1H",solvent:"CD\u2083CN",id:"157846b1-423b-4c05-a7a1-1081c2a6133f"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.6,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.595,to:3.605}],nucleus:"1H",solvent:"CD\u2083CN",id:"7846b142-3bfc-45e7-a110-81c2a6133f09"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.28,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.275,to:3.2849999999999997},{signals:[{js:[],delta:3.45,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.4450000000000003,to:3.455}],nucleus:"1H",solvent:"CD\u2083CN",id:"46b1423b-fc05-47a1-9081-c2a6133f0922"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.85,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.845,to:.855}],nucleus:"1H",solvent:"CD\u2083CN",id:"b1423bfc-05e7-4110-81c2-a6133f092235"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.12,assignment:"CH\u2083"}],integration:3,from:1.0975000000000001,to:1.1425},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.54,assignment:"CH\u2082"}],integration:2,from:3.50875,to:3.57125},{signals:[{js:[],delta:2.47,multiplicity:"s",assignment:"OH"}],integration:1,from:2.4650000000000003,to:2.475}],nucleus:"1H",solvent:"CD\u2083CN",id:"423bfc05-e7a1-4081-82a6-133f0922358c"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:1.97,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:1.965,to:1.9749999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.06,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.02875,to:4.09125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.2,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.1775,to:1.2225}],nucleus:"1H",solvent:"CD\u2083CN",id:"3bfc05e7-a110-41c2-a613-3f0922358c57"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.41,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.405,to:5.415}],nucleus:"1H",solvent:"CD\u2083CN",id:"fc05e7a1-1081-42a6-933f-0922358c5796"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.51,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.505,to:3.5149999999999997}],nucleus:"1H",solvent:"CD\u2083CN",id:"05e7a110-81c2-4613-bf09-22358c579626"},{names:["H grease\u1DA0"],smiles:"",ranges:[],nucleus:"1H",solvent:"CD\u2083CN",id:"e7a11081-c2a6-433f-8922-358c579626e3"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.19,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.185,to:2.195}],nucleus:"1H",solvent:"CD\u2083CN",id:"a11081c2-a613-4f09-a235-8c579626e325"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.89,assignment:"CH\u2083"}],integration:6,from:.8675,to:.9125},{signals:[{js:[],delta:1.28,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.2550000000000001,to:1.305}],nucleus:"1H",solvent:"CD\u2083CN",id:"1081c2a6-133f-4922-b58c-579626e32561"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.07,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.065,to:.07500000000000001}],nucleus:"1H",solvent:"CD\u2083CN",id:"81c2a613-3f09-4235-8c57-9626e32561f1"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.57,assignment:"CH\u2083"}],integration:18,from:2.5531249999999996,to:2.586875}],nucleus:"1H",solvent:"CD\u2083CN",id:"c2a6133f-0922-458c-9796-26e32561f138"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.57,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.565,to:4.575}],nucleus:"1H",solvent:"CD\u2083CN",id:"a6133f09-2235-4c57-9626-e32561f138d9"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.57,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.565,to:7.575},{signals:[{js:[],delta:7.01,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.005,to:7.015}],nucleus:"1H",solvent:"CD\u2083CN",id:"133f0922-358c-4796-a6e3-2561f138d95e"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.2,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.195,to:.20500000000000002}],nucleus:"1H",solvent:"CD\u2083CN",id:"3f092235-8c57-4626-a325-61f138d95e95"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.28,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.275,to:3.2849999999999997},{signals:[{js:[],delta:2.16,multiplicity:"s",assignment:"OH"}],integration:1,from:2.1550000000000002,to:2.165}],nucleus:"1H",solvent:"CD\u2083CN",id:"0922358c-5796-46e3-a561-f138d95e95b7"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.31,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.305,to:4.3149999999999995}],nucleus:"1H",solvent:"CD\u2083CN",id:"22358c57-9626-4325-a1f1-38d95e95b791"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.89,assignment:"CH\u2083"}],integration:6,from:.8675,to:.9125},{signals:[{js:[],delta:1.29,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.2650000000000001,to:1.315}],nucleus:"1H",solvent:"CD\u2083CN",id:"358c5796-26e3-4561-b138-d95e95b791c9"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.9,assignment:"CH\u2083"}],integration:6,from:.87675,to:.92325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.33,assignment:"CH\u2082"}],integration:2,from:1.27025,to:1.38975}],nucleus:"1H",solvent:"CD\u2083CN",id:"8c579626-e325-41f1-b8d9-5e95b791c969"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.09,assignment:"CH\u2083"}],integration:6,from:1.0775000000000001,to:1.1025},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.87,assignment:"CH"}],integration:1,from:3.8200000000000003,to:3.92}],nucleus:"1H",solvent:"CD\u2083CN",id:"579626e3-2561-4138-995e-95b791c96985"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.7,assignment:"CH\u2083"}],integration:3,from:1.68325,to:1.71675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.93,assignment:"CH\u2082(1)"}],integration:1,from:4.9125,to:4.9475},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.04,assignment:"CH\u2082(2)"}],integration:1,from:5.01375,to:5.06625},{signals:[{js:[],delta:5.85,assignment:"CH",multiplicity:"m"}],integration:1,from:5.824999999999999,to:5.875}],nucleus:"1H",solvent:"CD\u2083CN",id:"9626e325-61f1-48d9-9e95-b791c969853f"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.57,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.545,to:8.595},{signals:[{js:[],delta:7.33,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.305,to:7.355},{signals:[{js:[],delta:7.73,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.705,to:7.755000000000001}],nucleus:"1H",solvent:"CD\u2083CN",id:"26e32561-f138-495e-95b7-91c969853f4f"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:9.27,assignment:"NH",multiplicity:"br t"}],integration:1,from:9.264999999999999,to:9.275},{signals:[{js:[],delta:6.75,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.725,to:6.775},{signals:[{js:[],delta:6.1,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.074999999999999,to:6.125}],nucleus:"1H",solvent:"CD\u2083CN",id:"e32561f1-38d9-4e95-b791-c969853f4fc0"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.75,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.725,to:2.775},{signals:[{js:[],delta:1.61,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.5850000000000002,to:1.635}],nucleus:"1H",solvent:"CD\u2083CN",id:"2561f138-d95e-45b7-91c9-69853f4fc0dd"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.08,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.075,to:.085}],nucleus:"1H",solvent:"CD\u2083CN",id:"61f138d9-5e95-4791-8969-853f4fc0dd95"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.64,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.615,to:3.665},{signals:[{js:[],delta:1.8,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.7750000000000001,to:1.825}],nucleus:"1H",solvent:"CD\u2083CN",id:"f138d95e-95b7-41c9-a985-3f4fc0dd958d"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.33,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.325,to:2.335},{signals:[],integration:3,from:7.1,to:7.3,multiplicity:"m"},{signals:[],integration:2,from:7.1,to:7.3,multiplicity:"m"}],nucleus:"1H",solvent:"CD\u2083CN",id:"38d95e95-b791-4969-853f-4fc0dd958dc2"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.96,assignment:"CH\u2083"}],integration:6,from:.9375,to:.9824999999999999},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.45,assignment:"CH\u2082"}],integration:4,from:2.41875,to:2.48125}],nucleus:"1H",solvent:"CD\u2083CN",id:"d95e95b7-91c9-4985-bf4f-c0dd958dc29b"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:3.66,multiplicity:"s",assignment:"OH"}],integration:2,from:3.6550000000000002,to:3.665}],nucleus:"1H",solvent:"TFE-d\u2083",id:"5e95b791-c969-453f-8fc0-dd958dc29b9a"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:2.06,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.055,to:2.065}],nucleus:"1H",solvent:"TFE-d\u2083",id:"95b791c9-6985-4f4f-80dd-958dc29b9ad3"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.19,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.185,to:2.195}],nucleus:"1H",solvent:"TFE-d\u2083",id:"b791c969-853f-4fc0-9d95-8dc29b9ad3d0"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:1.95,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.945,to:1.9549999999999998}],nucleus:"1H",solvent:"TFE-d\u2083",id:"91c96985-3f4f-40dd-958d-c29b9ad3d03c"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.36,multiplicity:"s",assignment:"CH"}],integration:6,from:7.355,to:7.365}],nucleus:"1H",solvent:"TFE-d\u2083",id:"c969853f-4fc0-4d95-8dc2-9b9ad3d03c6b"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.28,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.2750000000000001,to:1.285},{signals:[{js:[],delta:2.2,multiplicity:"s",assignment:"OH"}],integration:1,from:2.1950000000000003,to:2.205}],nucleus:"1H",solvent:"TFE-d\u2083",id:"69853f4f-c0dd-458d-829b-9ad3d03c6bf5"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:7.33,multiplicity:"s",assignment:"CH"}],integration:1,from:7.325,to:7.335}],nucleus:"1H",solvent:"TFE-d\u2083",id:"853f4fc0-dd95-4dc2-9b9a-d3d03c6bf515"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.64,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.6350000000000002,to:3.645}],nucleus:"1H",solvent:"TFE-d\u2083",id:"3f4fc0dd-958d-429b-9ad3-d03c6bf5153f"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.47,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.465,to:1.4749999999999999}],nucleus:"1H",solvent:"TFE-d\u2083",id:"4fc0dd95-8dc2-4b9a-93d0-3c6bf5153fde"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.71,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.705,to:3.715}],nucleus:"1H",solvent:"TFE-d\u2083",id:"c0dd958d-c29b-4ad3-903c-6bf5153fde17"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:5.24,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:5.235,to:5.245}],nucleus:"1H",solvent:"TFE-d\u2083",id:"dd958dc2-9b9a-43d0-bc6b-f5153fde17fc"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.2,assignment:"CH\u2083"}],integration:6,from:1.1775,to:1.2225},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.58,assignment:"CH\u2082"}],integration:4,from:3.54875,to:3.61125}],nucleus:"1H",solvent:"TFE-d\u2083",id:"958dc29b-9ad3-403c-abf5-153fde17fcad"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.67,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.645,to:3.695},{signals:[{js:[],delta:3.62,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.595,to:3.645},{signals:[{js:[],delta:3.41,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.4050000000000002,to:3.415}],nucleus:"1H",solvent:"TFE-d\u2083",id:"8dc29b9a-d3d0-4c6b-b515-3fde17fcadb3"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.86,multiplicity:"s",assignment:"CH"}],integration:1,from:7.855,to:7.865},{signals:[{js:[],delta:2.98,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.975,to:2.985},{signals:[{js:[],delta:2.88,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.875,to:2.885}],nucleus:"1H",solvent:"TFE-d\u2083",id:"c29b9ad3-d03c-4bf5-953f-de17fcadb32d"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.76,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.755,to:3.7649999999999997}],nucleus:"1H",solvent:"TFE-d\u2083",id:"9b9ad3d0-3c6b-4515-bfde-17fcadb32da2"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.4,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.395,to:3.405},{signals:[{js:[],delta:3.61,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.605,to:3.6149999999999998}],nucleus:"1H",solvent:"TFE-d\u2083",id:"9ad3d03c-6bf5-453f-9e17-fcadb32da20d"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.85,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.845,to:.855}],nucleus:"1H",solvent:"TFE-d\u2083",id:"d3d03c6b-f515-4fde-97fc-adb32da20d8c"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.22,assignment:"CH\u2083"}],integration:3,from:1.1975,to:1.2425},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.71,assignment:"CH\u2082"}],integration:2,from:3.67875,to:3.74125}],nucleus:"1H",solvent:"TFE-d\u2083",id:"d03c6bf5-153f-4e17-bcad-b32da20d8ce3"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:2.03,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:2.025,to:2.0349999999999997},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.14,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.10875,to:4.17125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.26,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.2375,to:1.2825}],nucleus:"1H",solvent:"TFE-d\u2083",id:"3c6bf515-3fde-47fc-adb3-2da20d8ce3f6"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.4,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.3950000000000005,to:5.405}],nucleus:"1H",solvent:"TFE-d\u2083",id:"6bf5153f-de17-4cad-b32d-a20d8ce3f6ef"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.72,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.7150000000000003,to:3.725}],nucleus:"1H",solvent:"TFE-d\u2083",id:"f5153fde-17fc-4db3-ada2-0d8ce3f6efac"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.88,to:.94,multiplicity:"m"},{signals:[{js:[],delta:1.33,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.3162500000000001,to:1.34375}],nucleus:"1H",solvent:"TFE-d\u2083",id:"153fde17-fcad-432d-a20d-8ce3f6efac86"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.24,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.2350000000000003,to:2.245}],nucleus:"1H",solvent:"TFE-d\u2083",id:"3fde17fc-adb3-4da2-8d8c-e3f6efac8654"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.91,assignment:"CH\u2083"}],integration:6,from:.8875000000000001,to:.9325},{signals:[{js:[],delta:1.31,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.2850000000000001,to:1.335}],nucleus:"1H",solvent:"TFE-d\u2083",id:"de17fcad-b32d-420d-8ce3-f6efac8654fd"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.08,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.075,to:.085}],nucleus:"1H",solvent:"TFE-d\u2083",id:"17fcadb3-2da2-4d8c-a3f6-efac8654fd7c"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.63,assignment:"CH\u2083"}],integration:18,from:2.6131249999999997,to:2.646875}],nucleus:"1H",solvent:"TFE-d\u2083",id:"fcadb32d-a20d-4ce3-b6ef-ac8654fd7c36"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.53,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.525,to:4.535}],nucleus:"1H",solvent:"TFE-d\u2083",id:"adb32da2-0d8c-43f6-afac-8654fd7c36b9"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.61,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.605,to:7.615},{signals:[{js:[],delta:7.03,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.025,to:7.035}],nucleus:"1H",solvent:"TFE-d\u2083",id:"b32da20d-8ce3-46ef-ac86-54fd7c36b99f"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.18,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.175,to:.185}],nucleus:"1H",solvent:"TFE-d\u2083",id:"2da20d8c-e3f6-4fac-8654-fd7c36b99ff8"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.44,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.435,to:3.445}],nucleus:"1H",solvent:"TFE-d\u2083",id:"a20d8ce3-f6ef-4c86-94fd-7c36b99ff8c0"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.28,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.275,to:4.285}],nucleus:"1H",solvent:"TFE-d\u2083",id:"0d8ce3f6-efac-4654-bd7c-36b99ff8c0f9"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.9,assignment:"CH\u2083"}],integration:6,from:.8775000000000001,to:.9225},{signals:[{js:[],delta:1.33,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.3050000000000002,to:1.355}],nucleus:"1H",solvent:"TFE-d\u2083",id:"8ce3f6ef-ac86-44fd-bc36-b99ff8c0f948"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.9,assignment:"CH\u2083"}],integration:6,from:.87675,to:.92325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.33,assignment:"CH\u2082"}],integration:2,from:1.27025,to:1.38975}],nucleus:"1H",solvent:"TFE-d\u2083",id:"e3f6efac-8654-4d7c-b6b9-9ff8c0f948d2"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.2,assignment:"CH\u2083"}],integration:6,from:1.1875,to:1.2125},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:4.05,assignment:"CH"}],integration:1,from:4,to:4.1}],nucleus:"1H",solvent:"TFE-d\u2083",id:"f6efac86-54fd-4c36-b99f-f8c0f948d208"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.7,assignment:"CH\u2083"}],integration:3,from:1.68325,to:1.71675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.93,assignment:"CH\u2082(1)"}],integration:1,from:4.9125,to:4.9475},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.03,assignment:"CH\u2082(2)"}],integration:1,from:5.00375,to:5.05625},{signals:[{js:[],delta:5.87,assignment:"CH",multiplicity:"m"}],integration:1,from:5.845,to:5.8950000000000005}],nucleus:"1H",solvent:"TFE-d\u2083",id:"efac8654-fd7c-46b9-9ff8-c0f948d20801"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.45,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.424999999999999,to:8.475},{signals:[{js:[],delta:7.4,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.375,to:7.425000000000001},{signals:[{js:[],delta:7.82,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.795,to:7.845000000000001}],nucleus:"1H",solvent:"TFE-d\u2083",id:"ac8654fd-7c36-499f-b8c0-f948d208016c"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:6.84,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.8149999999999995,to:6.865},{signals:[{js:[],delta:6.24,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.215,to:6.265000000000001}],nucleus:"1H",solvent:"TFE-d\u2083",id:"8654fd7c-36b9-4ff8-80f9-48d208016c07"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:3.11,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.085,to:3.135},{signals:[{js:[],delta:1.93,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.905,to:1.9549999999999998}],nucleus:"1H",solvent:"TFE-d\u2083",id:"54fd7c36-b99f-48c0-b948-d208016c0788"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.16,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.155,to:.165}],nucleus:"1H",solvent:"TFE-d\u2083",id:"fd7c36b9-9ff8-40f9-88d2-08016c07882c"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.78,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.755,to:3.8049999999999997},{signals:[{js:[],delta:1.91,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.885,to:1.9349999999999998}],nucleus:"1H",solvent:"TFE-d\u2083",id:"7c36b99f-f8c0-4948-9208-016c07882cca"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.33,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.325,to:2.335},{signals:[],integration:3,from:7.1,to:7.3,multiplicity:"m"},{signals:[],integration:2,from:7.1,to:7.3,multiplicity:"m"}],nucleus:"1H",solvent:"TFE-d\u2083",id:"36b99ff8-c0f9-48d2-8801-6c07882cca88"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.31,assignment:"CH\u2083"}],integration:6,from:1.2875,to:1.3325},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.12,assignment:"CH\u2082"}],integration:4,from:3.08875,to:3.15125}],nucleus:"1H",solvent:"TFE-d\u2083",id:"b99ff8c0-f948-4208-816c-07882cca8889"},{names:["water"],smiles:"O",ranges:[{signals:[{js:[],delta:4.87,multiplicity:"s",assignment:"OH"}],integration:2,from:4.865,to:4.875}],nucleus:"1H",solvent:"CD\u2083OD",id:"9ff8c0f9-48d2-4801-ac07-882cca888979"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:1.99,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:1.985,to:1.9949999999999999}],nucleus:"1H",solvent:"CD\u2083OD",id:"f8c0f948-d208-416c-8788-2cca88897927"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.15,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.145,to:2.155}],nucleus:"1H",solvent:"CD\u2083OD",id:"c0f948d2-0801-4c07-882c-ca888979274e"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:2.03,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.025,to:2.0349999999999997}],nucleus:"1H",solvent:"CD\u2083OD",id:"f948d208-016c-4788-acca-888979274e0f"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{js:[],delta:7.33,multiplicity:"s",assignment:"CH"}],integration:6,from:7.325,to:7.335}],nucleus:"1H",solvent:"CD\u2083OD",id:"48d20801-6c07-482c-8a88-8979274e0f66"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.4,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.395,to:1.4049999999999998}],nucleus:"1H",solvent:"CD\u2083OD",id:"d208016c-0788-4cca-8889-79274e0f6691"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{js:[],delta:7.9,multiplicity:"s",assignment:"CH"}],integration:1,from:7.8950000000000005,to:7.905}],nucleus:"1H",solvent:"CD\u2083OD",id:"08016c07-882c-4a88-8979-274e0f66916b"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.64,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.6350000000000002,to:3.645}],nucleus:"1H",solvent:"CD\u2083OD",id:"016c0788-2cca-4889-b927-4e0f66916b30"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{js:[],delta:1.45,multiplicity:"s",assignment:"CH\u2082"}],integration:12,from:1.445,to:1.4549999999999998}],nucleus:"1H",solvent:"CD\u2083OD",id:"6c07882c-ca88-4979-a74e-0f66916b30e0"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{js:[],delta:3.78,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.775,to:3.7849999999999997}],nucleus:"1H",solvent:"CD\u2083OD",id:"07882cca-8889-4927-8e0f-66916b30e07a"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{js:[],delta:5.49,multiplicity:"s",assignment:"CH\u2082"}],integration:2,from:5.485,to:5.495}],nucleus:"1H",solvent:"CD\u2083OD",id:"882cca88-8979-474e-8f66-916b30e07a09"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.18,assignment:"CH\u2083"}],integration:6,from:1.1575,to:1.2025},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.49,assignment:"CH\u2082"}],integration:4,from:3.45875,to:3.52125}],nucleus:"1H",solvent:"CD\u2083OD",id:"2cca8889-7927-4e0f-a691-6b30e07a09f5"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.61,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.585,to:3.635},{signals:[{js:[],delta:3.58,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.555,to:3.605},{signals:[{js:[],delta:3.35,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.345,to:3.355}],nucleus:"1H",solvent:"CD\u2083OD",id:"ca888979-274e-4f66-916b-30e07a09f57b"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.97,multiplicity:"s",assignment:"CH"}],integration:1,from:7.965,to:7.975},{signals:[{js:[],delta:2.99,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.9850000000000003,to:2.995},{signals:[{js:[],delta:2.86,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.855,to:2.8649999999999998}],nucleus:"1H",solvent:"CD\u2083OD",id:"88897927-4e0f-4691-ab30-e07a09f57b88"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.66,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.6550000000000002,to:3.665}],nucleus:"1H",solvent:"CD\u2083OD",id:"8979274e-0f66-416b-b0e0-7a09f57b88fc"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.35,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.345,to:3.355},{signals:[{js:[],delta:3.52,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.515,to:3.525}],nucleus:"1H",solvent:"CD\u2083OD",id:"79274e0f-6691-4b30-a07a-09f57b88fcde"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.85,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.845,to:.855}],nucleus:"1H",solvent:"CD\u2083OD",id:"274e0f66-916b-40e0-ba09-f57b88fcde48"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.19,assignment:"CH\u2083"}],integration:3,from:1.1675,to:1.2125},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.6,assignment:"CH\u2082"}],integration:2,from:3.56875,to:3.63125}],nucleus:"1H",solvent:"CD\u2083OD",id:"4e0f6691-6b30-407a-89f5-7b88fcde4838"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:2.01,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:2.005,to:2.0149999999999997},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.09,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.05875,to:4.12125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.24,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.2175,to:1.2625}],nucleus:"1H",solvent:"CD\u2083OD",id:"0f66916b-30e0-4a09-b57b-88fcde483897"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.39,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.385,to:5.395}],nucleus:"1H",solvent:"CD\u2083OD",id:"66916b30-e07a-49f5-bb88-fcde48389771"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.59,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.585,to:3.5949999999999998}],nucleus:"1H",solvent:"CD\u2083OD",id:"916b30e0-7a09-457b-88fc-de48389771e9"},{names:["H grease\u1DA0"],smiles:"",ranges:[{signals:[],integration:6,from:.86,to:.93,multiplicity:"m"},{signals:[{js:[],delta:1.29,multiplicity:"br s",assignment:"CH\u2082"}],integration:10,from:1.27625,to:1.30375}],nucleus:"1H",solvent:"CD\u2083OD",id:"6b30e07a-09f5-4b88-bcde-48389771e9c5"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{js:[],delta:2.19,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:2.185,to:2.195}],nucleus:"1H",solvent:"CD\u2083OD",id:"30e07a09-f57b-48fc-9e48-389771e9c5b2"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.9,assignment:"CH\u2083"}],integration:6,from:.8775000000000001,to:.9225},{signals:[{js:[],delta:1.29,assignment:"CH\u2082",multiplicity:"m"}],integration:8,from:1.2650000000000001,to:1.315}],nucleus:"1H",solvent:"CD\u2083OD",id:"e07a09f5-7b88-4cde-8838-9771e9c5b2f3"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.07,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.065,to:.07500000000000001}],nucleus:"1H",solvent:"CD\u2083OD",id:"7a09f57b-88fc-4e48-b897-71e9c5b2f3bc"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.64,assignment:"CH\u2083"}],integration:18,from:2.623125,to:2.6568750000000003}],nucleus:"1H",solvent:"CD\u2083OD",id:"09f57b88-fcde-4838-9771-e9c5b2f3bcf5"},{names:["hydrogen"],smiles:"",ranges:[{signals:[{js:[],delta:4.56,multiplicity:"s",assignment:"H\u2082"}],integration:2,from:4.555,to:4.5649999999999995}],nucleus:"1H",solvent:"CD\u2083OD",id:"f57b88fc-de48-4897-b1e9-c5b2f3bcf52c"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.67,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.665,to:7.675},{signals:[{js:[],delta:7.05,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.045,to:7.055}],nucleus:"1H",solvent:"CD\u2083OD",id:"7b88fcde-4838-4771-a9c5-b2f3bcf52c7c"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.2,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.195,to:.20500000000000002}],nucleus:"1H",solvent:"CD\u2083OD",id:"88fcde48-3897-41e9-85b2-f3bcf52c7c8b"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.34,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.335,to:3.3449999999999998}],nucleus:"1H",solvent:"CD\u2083OD",id:"fcde4838-9771-49c5-b2f3-bcf52c7c8ba3"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.34,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.335,to:4.345}],nucleus:"1H",solvent:"CD\u2083OD",id:"de483897-71e9-45b2-b3bc-f52c7c8ba35d"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.9,assignment:"CH\u2083"}],integration:6,from:.8775000000000001,to:.9225},{signals:[{js:[],delta:1.29,assignment:"CH\u2082",multiplicity:"m"}],integration:6,from:1.2650000000000001,to:1.315}],nucleus:"1H",solvent:"CD\u2083OD",id:"48389771-e9c5-42f3-bcf5-2c7c8ba35df8"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.91,assignment:"CH\u2083"}],integration:6,from:.88675,to:.93325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.34,assignment:"CH\u2082"}],integration:2,from:1.28025,to:1.39975}],nucleus:"1H",solvent:"CD\u2083OD",id:"389771e9-c5b2-43bc-b52c-7c8ba35df85d"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.5,assignment:"CH\u2083"}],integration:6,from:1.4875,to:1.5125},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:3.92,assignment:"CH"}],integration:1,from:3.87,to:3.9699999999999998}],nucleus:"1H",solvent:"CD\u2083OD",id:"9771e9c5-b2f3-4cf5-ac7c-8ba35df85d60"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.7,assignment:"CH\u2083"}],integration:3,from:1.68325,to:1.71675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.91,assignment:"CH\u2082(1)"}],integration:1,from:4.8925,to:4.9275},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.01,assignment:"CH\u2082(2)"}],integration:1,from:4.98375,to:5.03625},{signals:[{js:[],delta:5.82,assignment:"CH",multiplicity:"m"}],integration:1,from:5.795,to:5.845000000000001}],nucleus:"1H",solvent:"CD\u2083OD",id:"71e9c5b2-f3bc-452c-bc8b-a35df85d6026"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.53,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.504999999999999,to:8.555},{signals:[{js:[],delta:7.44,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.415,to:7.465000000000001},{signals:[{js:[],delta:7.85,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.824999999999999,to:7.875}],nucleus:"1H",solvent:"CD\u2083OD",id:"e9c5b2f3-bcf5-4c7c-8ba3-5df85d60266c"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:6.72,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.694999999999999,to:6.745},{signals:[{js:[],delta:6.08,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.055,to:6.105}],nucleus:"1H",solvent:"CD\u2083OD",id:"c5b2f3bc-f52c-4c8b-a35d-f85d60266cc8"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:2.8,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:2.775,to:2.8249999999999997},{signals:[{js:[],delta:1.72,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.695,to:1.7449999999999999}],nucleus:"1H",solvent:"CD\u2083OD",id:"b2f3bcf5-2c7c-4ba3-9df8-5d60266cc8db"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{js:[],delta:.1,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.095,to:.10500000000000001}],nucleus:"1H",solvent:"CD\u2083OD",id:"f3bcf52c-7c8b-435d-b85d-60266cc8db1b"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.71,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.685,to:3.735},{signals:[{js:[],delta:1.87,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.8450000000000002,to:1.895}],nucleus:"1H",solvent:"CD\u2083OD",id:"bcf52c7c-8ba3-4df8-9d60-266cc8db1beb"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.32,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.315,to:2.3249999999999997},{signals:[{js:[],delta:7.16,assignment:"CH(2,4,6)",multiplicity:"m"}],integration:3,from:7.135,to:7.1850000000000005},{signals:[{js:[],delta:7.16,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.135,to:7.1850000000000005}],nucleus:"1H",solvent:"CD\u2083OD",id:"f52c7c8b-a35d-485d-a026-6cc8db1bebc1"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.05,assignment:"CH\u2083"}],integration:6,from:1.0275,to:1.0725},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.58,assignment:"CH\u2082"}],integration:4,from:2.54875,to:2.61125}],nucleus:"1H",solvent:"CD\u2083OD",id:"2c7c8ba3-5df8-4d60-a66c-c8db1bebc1e6"},{names:["water"],smiles:"O",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"7c8ba35d-f85d-4026-acc8-db1bebc1e6c8"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:2.08,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.075,to:2.085}],nucleus:"1H",solvent:"D\u2082O",id:"8ba35df8-5d60-466c-88db-1bebc1e6c8eb"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.22,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.2150000000000003,to:2.225}],nucleus:"1H",solvent:"D\u2082O",id:"a35df85d-6026-4cc8-9b1b-ebc1e6c8eb62"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:2.06,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.055,to:2.065}],nucleus:"1H",solvent:"D\u2082O",id:"5df85d60-266c-48db-9beb-c1e6c8eb6254"},{names:["benzene"],smiles:"c1ccccc1",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"f85d6026-6cc8-4b1b-abc1-e6c8eb62545e"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.24,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.235,to:1.2449999999999999}],nucleus:"1H",solvent:"D\u2082O",id:"5d60266c-c8db-4beb-81e6-c8eb62545efb"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"60266cc8-db1b-4bc1-a6c8-eb62545efb53"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.8,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.795,to:3.8049999999999997}],nucleus:"1H",solvent:"D\u2082O",id:"266cc8db-1beb-41e6-88eb-62545efb53ec"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"6cc8db1b-ebc1-46c8-ab62-545efb53ec08"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"c8db1beb-c1e6-48eb-a254-5efb53ec08de"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"db1bebc1-e6c8-4b62-945e-fb53ec08ded4"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.17,assignment:"CH\u2083"}],integration:6,from:1.1475,to:1.1925},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.56,assignment:"CH\u2082"}],integration:4,from:3.52875,to:3.59125}],nucleus:"1H",solvent:"D\u2082O",id:"1bebc1e6-c8eb-4254-9efb-53ec08ded429"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.67,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.645,to:3.695},{signals:[{js:[],delta:3.61,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.585,to:3.635},{signals:[{js:[],delta:3.37,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.365,to:3.375}],nucleus:"1H",solvent:"D\u2082O",id:"ebc1e6c8-eb62-445e-bb53-ec08ded429af"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.92,multiplicity:"s",assignment:"CH"}],integration:1,from:7.915,to:7.925},{signals:[{js:[],delta:3.01,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.005,to:3.0149999999999997},{signals:[{js:[],delta:2.85,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.845,to:2.855}],nucleus:"1H",solvent:"D\u2082O",id:"c1e6c8eb-6254-4efb-93ec-08ded429aff3"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.75,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.745,to:3.755}],nucleus:"1H",solvent:"D\u2082O",id:"e6c8eb62-545e-4b53-ac08-ded429aff37b"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.37,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.365,to:3.375},{signals:[{js:[],delta:3.6,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.595,to:3.605}],nucleus:"1H",solvent:"D\u2082O",id:"c8eb6254-5efb-43ec-88de-d429aff37b75"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.82,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.815,to:.825}],nucleus:"1H",solvent:"D\u2082O",id:"eb62545e-fb53-4c08-9ed4-29aff37b75de"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.17,assignment:"CH\u2083"}],integration:3,from:1.1475,to:1.1925},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.65,assignment:"CH\u2082"}],integration:2,from:3.61875,to:3.68125}],nucleus:"1H",solvent:"D\u2082O",id:"62545efb-53ec-48de-9429-aff37b75de30"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:2.07,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:2.065,to:2.0749999999999997},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.14,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.10875,to:4.17125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.24,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.2175,to:1.2625}],nucleus:"1H",solvent:"D\u2082O",id:"545efb53-ec08-4ed4-a9af-f37b75de30d1"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.44,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.4350000000000005,to:5.445}],nucleus:"1H",solvent:"D\u2082O",id:"5efb53ec-08de-4429-aff3-7b75de30d13e"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.65,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.645,to:3.655}],nucleus:"1H",solvent:"D\u2082O",id:"9ee29fb1-91db-4ba5-b28c-2f85d7229fb1"},{names:["H grease\u1DA0"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"e29fb191-db1b-45f2-8c2f-85d7229fb1ae"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"9fb191db-1ba5-428c-af85-d7229fb1aed3"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"b191db1b-a5f2-4c2f-85d7-229fb1aed368"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.28,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.275,to:.28500000000000003}],nucleus:"1H",solvent:"D\u2082O",id:"91db1ba5-f28c-4f85-9722-9fb1aed36811"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.61,assignment:"CH\u2083"}],integration:18,from:2.5931249999999997,to:2.626875}],nucleus:"1H",solvent:"D\u2082O",id:"db1ba5f2-8c2f-45d7-a29f-b1aed3681147"},{names:["hydrogen"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"1ba5f28c-2f85-4722-9fb1-aed368114712"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.78,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.775,to:7.785},{signals:[{js:[],delta:7.14,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.135,to:7.145}],nucleus:"1H",solvent:"D\u2082O",id:"a5f28c2f-85d7-429f-b1ae-d36811471295"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.18,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.175,to:.185}],nucleus:"1H",solvent:"D\u2082O",id:"f28c2f85-d722-4fb1-aed3-6811471295bc"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.34,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.335,to:3.3449999999999998}],nucleus:"1H",solvent:"D\u2082O",id:"8c2f85d7-229f-41ae-9368-11471295bc05"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.4,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.3950000000000005,to:4.405}],nucleus:"1H",solvent:"D\u2082O",id:"2f85d722-9fb1-4ed3-a811-471295bc05d0"},{names:["n-pentane"],smiles:"CCCCC",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"85d7229f-b1ae-4368-9147-1295bc05d0d6"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.85675,to:.90325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.3,assignment:"CH\u2082"}],integration:2,from:1.24025,to:1.35975}],nucleus:"1H",solvent:"D\u2082O",id:"d7229fb1-aed3-4811-8712-95bc05d0d6a8"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.17,assignment:"CH\u2083"}],integration:6,from:1.1575,to:1.1824999999999999},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:4.02,assignment:"CH"}],integration:1,from:3.9699999999999998,to:4.069999999999999}],nucleus:"1H",solvent:"D\u2082O",id:"229fb1ae-d368-4147-9295-bc05d0d6a885"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.7,assignment:"CH\u2083"}],integration:3,from:1.68325,to:1.71675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.95,assignment:"CH\u2082(1)"}],integration:1,from:4.9325,to:4.9675},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.06,assignment:"CH\u2082(2)"}],integration:1,from:5.0337499999999995,to:5.08625},{signals:[{js:[],delta:5.9,assignment:"CH",multiplicity:"m"}],integration:1,from:5.875,to:5.925000000000001}],nucleus:"1H",solvent:"D\u2082O",id:"9fb1aed3-6811-4712-95bc-05d0d6a88510"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.52,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.495,to:8.545},{signals:[{js:[],delta:7.45,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.425,to:7.4750000000000005},{signals:[{js:[],delta:7.87,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.845,to:7.8950000000000005}],nucleus:"1H",solvent:"D\u2082O",id:"b1aed368-1147-4295-bc05-d0d6a88510f8"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:6.93,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.904999999999999,to:6.955},{signals:[{js:[],delta:6.26,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.234999999999999,to:6.285}],nucleus:"1H",solvent:"D\u2082O",id:"aed36811-4712-45bc-85d0-d6a88510f8b5"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:3.07,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.045,to:3.0949999999999998},{signals:[{js:[],delta:1.87,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.8450000000000002,to:1.895}],nucleus:"1H",solvent:"D\u2082O",id:"d3681147-1295-4c05-90d6-a88510f8b557"},{names:["silicone grease"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"68114712-95bc-45d0-96a8-8510f8b55765"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.74,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.7150000000000003,to:3.765},{signals:[{js:[],delta:1.88,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.855,to:1.9049999999999998}],nucleus:"1H",solvent:"D\u2082O",id:"11471295-bc05-40d6-a885-10f8b5576534"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"471295bc-05d0-46a8-8510-f8b55765349a"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.99,assignment:"CH\u2083"}],integration:6,from:.9675,to:1.0125},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.57,assignment:"CH\u2082"}],integration:4,from:2.53875,to:2.60125}],nucleus:"1H",solvent:"D\u2082O",id:"1295bc05-d0d6-4885-90f8-b55765349ad7"}];import{linearSumAssignment as pa}from"linear-sum-assignment";import{Matrix as od}from"ml-matrix";import{gaussianFct as ad}from"ml-peak-shape-generator";import{xFindClosestIndex as ua,xMaxValue as rd}from"ml-spectra-processing";var{stringify:id,parse:sd}=JSON;function rt(e){return sd(id(e))}function ba(e,n,t={}){let i=rt(e).sort((r,l)=>r.x-l.x),s=i.map(r=>r.x),{markSolventPeaks:o=!1,solventZoneExtension:a=1.2}=t;for(let r of n){let l=r.peaks?r.peaks:ld(r);l.sort((S,v)=>S.x-v.x);let m=ua(s,l[l.length-1].x+a),c=ua(s,l[0].x-a),g=i.filter((S,v)=>v>=c&&v<=m),d=[],f=[],u=[];for(let S of g){let{peaks:v,delta:M}=Ca(S,r,l),N=md(v,g),R=0,A=0,j=0;for(let w=0;w<N.length;w++)A+=Math.abs(v[w].y-N[w].y),R+=Math.abs(v[w].x-N[w].x);N.length===0?(R=Number.MAX_SAFE_INTEGER,A=Number.MAX_SAFE_INTEGER,j=Number.MAX_SAFE_INTEGER):j=ad(Math.abs(r.delta-M),.5),d.push(A),f.push(R),u.push(j)}let[p,C,b]=[d,f,u].map(S=>{let v=rd(S);return v===0?1:v}),h=-1,H=Number.MAX_SAFE_INTEGER,y=[];for(let S=0;S<f.length;S++){let v=(d[S]/p+f[S]/C+1-u[S]/b)/3;y.push(v),H>v&&(h=S,H=v)}if(H<0||h<0)return i;let{peaks:O}=Ca(g[h],r,l),P=ya(O,g),{rowAssignments:x,gain:D}=pa(P,{maximaze:!1});if(D<0)return i;if(o)for(let S of x)i[S+c].kind="solvent";else{x.sort((S,v)=>v-S);for(let S of x)i.splice(S+c,1)}}return i}function ld(e,n={}){let t=ge([e]),i=J(t),{frequency:s=400,maxClusterSize:o=8}=n;return i.clusters=V(i,{frequency:s,maxClusterSize:o}),$(i).filter(r=>r.x<1e3)}function Ca(e,n,t){let i=JSON.parse(JSON.stringify(t)),s=e.x-n.delta;t.length>1&&t.length%2===0&&(s+=t[0].x);let o=i.reduce((r,l)=>l.y>r?l.y:r,i[0].y),a=0;for(let r of i)r.x+=s,r.y/=o,a+=r.x;return{peaks:i,delta:a/i.length}}function md(e,n){let t=ya(e,n),{rowAssignments:i,gain:s}=pa(t,{maximaze:!1});if(s===-1)return[];let o=[],a=Number.MIN_SAFE_INTEGER;for(let r of i)a<n[r].y&&(a=n[r].y),o.push({...n[r]});return o.forEach((r,l,m)=>m[l].y/=a),o}function ya(e,n){let t=n.length,i=e.length,s=new od(i,t);for(let o=0;o<i;o++)for(let a=0;a<t;a++)s.set(o,a,Math.abs(e[o].x-n[a].x));return s}import{v4 as cd}from"@lukeed/uuid";function D8(e,n,t={}){let{frequency:i=400}=t,s=_e(rt(e)),o=[];for(let l of s){let m=l.id;for(let c of l.signals||[]){let g=c.id;for(let d of c.peaks||[])o.push({...d,rangeID:m,signalID:g})}}let a=ba(o,n,{markSolventPeaks:!0}),r=gd(a);for(let l of s)if(l.signals)for(let m of l.signals){if(!r.includes(m.id))continue;let c=[],g=[];for(let C of a)if(C.signalID===m.id){let{signalID:b,rangeID:h,...H}=C;C.kind==="solvent"?g.push(H):c.push(H)}let d=c.length>0?He({x:[],y:[]},c,{integralType:"peak",frequency:i}):[];g.sort((C,b)=>C.x-b.x);let f=g[0].x,u=g[g.length-1].x,p=He({x:[],y:[]},g,{integralType:"peak",frequencyCluster:(u-f)*i,frequency:i});l.signals=[...ha(d),...ha(p),...l.signals.filter(C=>C.id!==m.id)]}return s}function gd(e){let n=new Set;for(let t of e)t.kind==="solvent"&&n.add(t.signalID);return Array.from(n)}function ha(e){let n=[];for(let t of e){let i={id:cd(),delta:t.delta,kind:t.kind||"signal",multiplicity:t.multiplicity,integration:t.integralData.value};i.peaks=t.peaks.map(s=>{let o={y:s.intensity,...s};return delete o.intensity,o}),i.js=t.nmrJs||[],n.push(i)}return n}import{WrapperMatrix2D as Cd}from"ml-matrix";import{xBoxPlot as Ha}from"ml-spectra-processing";import{color as dd}from"d3-color";import{interpolateRgbBasis as fd}from"d3-interpolate";import{xMinMaxValues as ud}from"ml-spectra-processing";function lt(e,n){let{minMax:t=ud(e),colors:i=["blue","cyan","yellow","red"]}=n,{min:s,max:o}=t,a=1/(o-s),r=new Array(e.length),l=fd(i);for(let m=0;m<e.length;m++)r[m]=dd(l((e[m]-s)*a))?.formatHex();return r}function A8(e,n={}){let t=new Cd(e),i=pd(t),s=Object.keys(i);for(let o=1;o<t.columns;o++){let a=Ha(t.getColumn(o));for(let r of s)i[r][o]=a[r]}return{...i,color:lt(t.standardDeviation("column"),n)}}function pd(e){let n=Ha(e.getColumn(0)),t={},i=Object.keys(n);for(let s of i)if(!t[s]){let o=new Float64Array(e.columns);o[0]=n[s],t[s]=o}return t}import{WrapperMatrix2D as bd}from"ml-matrix";import{xCorrelation as yd}from"ml-spectra-processing";function k8(e,n,t={}){if(e.length<1||n<0||n>=e[0].length)throw new RangeError("Index should be between 0 and nbColumns - 1");let i=new bd(e);i.mean("column");let s=e.length,o=e[0].length,a=new Float64Array(s),r=new Float64Array(s),l=new Float64Array(o);for(let c=0;c<s;c++)a[c]=e[c][n];let m={min:Number.MAX_SAFE_INTEGER,max:Number.MIN_SAFE_INTEGER};for(let c=0;c<o;c++){for(let d=0;d<s;d++)r[d]=e[d][c];let g=yd(a,r);g<m.min&&(m.min=g),g>m.max&&(m.max=g),l[c]=g}return{y:i.mean("column"),correlations:l,color:lt(l,{minMax:m,...t})}}function mt(e){return X.find(n=>{let{label:t,value:i,names:s}=n;return[t,i,...s].includes(e.replace(/\./,""))})}function Da(e,n=[]){let t=mt(e);return t&&!n.includes(t.label)&&!n.includes(t.value)&&!t.names.some(i=>n.includes(i))}function Y8(e,n=[]){if(e===void 0||e.length===0)return!1;let t=Ge(e);return t.join("").length===e.length&&t.every(s=>Da(s,n))}function U8(e){let n=mt(e);if(!n)throw new Error(`multiplet ${e} is not supported`);let{value:t,label:i}=n;return e===i?t:i}import{v4 as Dd}from"@lukeed/uuid";import{gsd as Od}from"ml-gsd";import{zonesNormalize as Oa}from"ml-spectra-processing";import{createFromToArray as hd}from"ml-spectra-processing";function ct(e,n,t){let{nbZones:i,padding:s,tolerance:o}=t,a=e[0],r=e[e.length-1],l=r-a,m=a+l*s,c=r-l*s,g=hd({from:m,to:c,length:i}),d=[];for(let f of g)Hd(d,n,f,{targetRange:o*l});return d}function Hd(e,n,t,i){let{targetRange:s}=i,o=t-s,a=t+s,r=[];for(let m of n)m.to<o||m.from>a||r.push(m);if(r.length===0)return;r.sort((m,c)=>c.length-m.length);let l=r[0];e.includes(l)||e.push(l)}function tb(e,n={}){let{widthFactor:t=20,nbZones:i=5,padding:s=.05,tolerance:o=.01,minWidth:a=.02}=n,r=Od({x:e.x,y:e.re}),l={from:e.x[0],to:e.x[e.x.length-1]},m=r.map(u=>({from:u.x-t*u.width,to:u.x+t*u.width})),c=a*(l.to-l.from),g=Oa(m),d=Oa([l],{exclusions:g}).filter(u=>u.to-u.from>c).map(u=>{let p=(u.from+u.to)/2,C=u.to-u.from;return{...u,middle:p,length:C}});return ct(e.x,d,{nbZones:i,padding:s,tolerance:o}).map(u=>({from:u.from,to:u.to,id:Dd()}))}import{v4 as xd}from"@lukeed/uuid";function ab(e,n={}){let{x:t,re:i,im:s}=e,{maxDistanceToJoin:o=64,minWidth:a=.02,nbZones:r=5,padding:l=.05,tolerance:m=.01}=n,c=Se({re:i,im:s},t[1]-t[0]).to1DArray(),g=0,d=0;for(let h=0;h<t.length;h++)if(!c[h])g++;else{if(g<o)for(let H=0;H<=g;H++)c[d+H]=1;for(;c[++h]&&h<t.length;);d=h,g=0}let f=[];for(let h=0;h<c.length;h++)if(c[h]>0){let H=h;for(;H<c.length&&c[H]>0;)H+=1;H>h&&f.push({from:t[h],to:t[H-1]}),h=H+1}let u={from:t[0],to:t[t.length-1]},p=a*(u.to-u.from),C=f.filter(h=>h.to-h.from>p).map(h=>{let H=(h.from+h.to)/2,y=h.to-h.from;return{...h,middle:H,length:y}});return ct(e.x,C,{nbZones:r,padding:l,tolerance:m}).map(h=>({from:h.from,to:h.to,id:xd()}))}import{v4 as Ad}from"@lukeed/uuid";import{TopicMolecule as Fd}from"openchemlib-utils";function xa(e){let n=",",t=[],i=!1,s=0,o="";for(let a=0;a<e.length;a++){let r=e[a];i?r===o&&(i=!1,o=""):r==='"'||r==="'"?(i=!0,o=r):r.match(n)&&!i&&(t.push(e.slice(s,a).trim()),s=a+1),a===e.length-1&&t.push(Sd(e.slice(s).trim()))}return t}function Sd(e){return e.startsWith('"')&&e.endsWith('"')||e.startsWith("'")&&e.endsWith("'")?e.slice(1,-1):e}function Sa(e,n){let{logger:t=console}=n,i=e.split(/\r?\n/),s=i[0].replace("sep=","");if(s!==",")return t.error(`Unknown separator ${s}`),{};i.shift();let o=[];for(let a of i){if(a.trim()==="")continue;let r=xa(a).map(l=>l.replace(/^"|"$/g,""));r.filter(l=>l.trim()!=="").length!==0&&o.push(r)}return vd(o,{logger:t})}function vd(e,n){let t=[],i={name:"undefined",lines:[]};for(let a of e)a[0].split(" ")[0].match(/^[A-Z]{4,}$/)?(i={name:a[0],lines:[]},t.push(i)):i.lines.push(a);let s=Pd(t,n),o={};for(let a of s)o[a.name]=a.parsed;return o}function Pd(e,n){let{logger:t}=n,i=[];for(let s of e){let o={...s};switch(s.name){case"ANALYSIS INFO":o.parsed=Nd(s.lines);break;case"SCORES":o.parsed=Md(s.lines);break;case"SPINSYSTEMS":o.parsed=De(s.lines,n);break;case"CHEMICAL SHIFTS (ppm)":o.parsed=De(s.lines,n);break;case"COUPLING CONSTANTS (Hz)":o.parsed=De(s.lines,n);break;case"LINESHAPES":o.parsed=De(s.lines,n);break;case"QMGI":o.parsed=De(s.lines,n);break;default:t.info(`Following section is ignored: ${s.name}`)}i.push(o)}return i}function Nd(e){let n={};for(let t of e){let[i,s,o]=t;n[i]=o||s}return n}function Md(e){let n=[];for(let t of e){let[i,s]=t;n.push({key:i,value:s})}return n}function De(e,n){let{logger:t}=n,i=[],s=e.shift();if(!s)return t.error("No headers"),[];let o={};for(let a=0;a<s.length;a++){let r=s[a];o[r]?(o[r].count===1&&(s[o[r].previous]=`${s[o[r].previous]}1`),o[r].count++,s[a]=`${s[a]}${o[r].count}`):o[s[a]]={previous:a,count:1}}for(let a of e){let r={};for(let l=0;l<s.length;l++)s[l]!==""&&(r[s[l]]=a[l]);i.push(r)}return i}function va(e){let n=e.split(/\$\$\$\$\r?\n/m).filter(i=>i.trim()),t=[];for(let i of n)t.push(jd(i));return t}function jd(e){let n=e.split(/\r?\n/),t=n[3],i=parseInt(t.slice(0,3),10),s=[],o=0;for(let l=4;l<4+i;l++){let m=n[l].split("");m[44]="0",o++;let c=o.toString().padStart(3," ");m[60]=c[0],m[61]=c[1],m[62]=c[2],n[l]=m.join("")}let a=n.findIndex(l=>l.startsWith("A"));for(let l=a;l<n.length;l+=2){let m=n[l];if(!m.startsWith("A"))continue;let c=n[l+1];s.push({atom:parseInt(m.slice(1),10),label:c.trim()})}let r={};for(let l of s)r[l.label]=l.atom;return{atomsMapping:s,atomsMappingLookup:r,molfile:n.join(`
+`),id:n[0].trim()}}function Na(e,n,t){let i=e.couplingConstants,s={},o=n.distanceMatrix;for(let r of i){let{froms:l,tos:m}=Rd(r,e,t);for(let c of l)for(let g of m){if(c===g)continue;let d=e.atomsMappingLookup[c]-1,f=e.atomsMappingLookup[g]-1;s[`${c}-${g}`]={key:`${c}-${g}`,from:c,to:g,fromDiaID:n.diaIDs[d],toDiaID:n.diaIDs[f],atomFrom:d,atomLabelFrom:n.molecule.getAtomLabel(d),atomTo:f,atomLabelTo:n.molecule.getAtomLabel(f),value:parseFloat(r.Coupling),pathLength:o[d][f]},s[`${g}-${c}`]={key:`${g}-${c}`,from:g,to:c,fromDiaID:n.diaIDs[f],toDiaID:n.diaIDs[d],atomFrom:f,atomLabelFrom:n.molecule.getAtomLabel(f),atomTo:d,atomLabelTo:n.molecule.getAtomLabel(d),value:parseFloat(r.Coupling),pathLength:o[f][d]}}}return Object.values(s)}function Rd(e,n,t){let i=e.Shift1,s=e.Shift2,o=Pa(i,n,t),a=Pa(s,n,t);return{froms:o,tos:a}}function Pa(e,n,t){let{logger:i}=t,s=e.split(",");if(s.length>1)for(let o of s)n.atomsMappingLookup[o]||i.error(`Expecting to be mapped: ${o}`);else if(!n.atomsMappingLookup[e]){let o=new RegExp(`^${e}[A-Z]$`);s=n.atomsMapping.filter(a=>o.test(a.label)).map(a=>a.label)}return s}function Ma(e,n,t){let{logger:i}=t,s={};for(let a of e){let r=a.id;s[r]={...a,chemicalShifts:[],couplingConstants:[],spinSystem:null}}let o=e.length===1?e[0].id:null;if(n.SPINSYSTEMS)for(let a of n.SPINSYSTEMS)s[a.Name]||i.error(`Expecting one molecule with id ${a.Name}`),s[a.Name].spinSystem=a;else o?s[o].spinSystem=null:i.error("Expecting only one molecule when no SPINSYSTEMS");for(let a of n["CHEMICAL SHIFTS (ppm)"])s[a["Spin system"]||o].chemicalShifts.push(a);for(let a of n["COUPLING CONSTANTS (Hz)"])s[a["Spin system"]||o].couplingConstants.push(a);return s}function Hb(e,n,t){let{logger:i=console,OCL:s}=t,o=va(e),a=Sa(n,{logger:i}),r=Ma(o,a,{logger:i}),l={};if(Object.keys(r).length===1)l=r;else for(let m in r){if(r[m].spinSystem.SSType==="Solvent"){i.info(`Skipping molecule ${m} because it is a solvent`);continue}if(!m.endsWith(".mol")){i.info(`Skipping molecule ${m} because it does not end with .mol`);continue}l[m]=r[m]}for(let m in l)wd(l[m],{OCL:s,logger:i});return{molecules:o,sections:a,groups:Object.keys(l).map(m=>l[m])}}function wd(e,n){let{OCL:t,logger:i}=n,s=[],o=t.Molecule.fromMolfile(e.molfile),a=new Fd(o),r=Na(e,a,n);for(let l of e.chemicalShifts){if(l.Element!=="1")continue;let m=parseFloat(l.Shift),c=Td(l,e,{logger:i});for(let g of c){let d=e.atomsMapping.find(C=>C.label===g).atom,f=Id(a,d);if(f===void 0){i.error(`Could not find atom for ${g}`);continue}let u=r.filter(C=>C.atomFrom===f&&C.atomLabelTo==="H").map(C=>({coupling:C.value,atoms:[C.atomTo],assignment:C.key,diaIDs:[C.toDiaID],multiplicity:"d",pathLength:C.pathLength})),p={id:Ad(),delta:m,assignment:g,atoms:[f],integration:1,diaIDs:[a.diaIDs[f]],js:u};s.push(p)}}e.signals=s}function Id(e,n){for(let t=0;t<e.molecule.getAllAtoms();t++)if(e.molecule.getAtomMapNo(t)===n)return t}function Td(e,n,t){let i=n.atomsMapping,{logger:s}=t,o=Number(e.Spincount),a=Number(e.Nucleicount),r=e.Name.split(",");if(o===a)return r.length!==o&&s.error(`Number of names (${r.length}) different from number of protons (${o}) in ${n.id}`),r;o!==1&&s.error(`Unexpected number of protons: ${o} in ${n.id}`);let l=r[0];i.find(g=>g.label===l)&&s.error(`Didn't expect to have an atomMapping for: ${r[0]} in ${n.id}`);let m=new RegExp(`^${l}[A-Z]$`),c=i.filter(g=>m.test(g.label)).map(g=>g.label);return c.length!==a&&s.error(`Number of names (${r.length}) different from number of protons (${o}) in ${n.id}`),c}export{me as DatumKind,B as Filters,Oe as Filters1D,Hs as Filters2D,Ls as FiltersManager,X as MultiplicityPatterns,As as RangeUtilities,uC as SignalKinds,je as SignalKindsToInclude,dn as XYAutoPeaksPickingWindowSizeError,Z as apodization,dt as apodizationFilter,t8 as carbonImpurities,Re as checkIntegralKind,Da as checkMultiplet,Y8 as checkMultiplicity,we as couplingACSPatterns,Qt as couplingPatterns,Hb as ctParser,Bi as fftDirectDimension,Zi as fftIndirectDimension,mt as findMultiplet,m3 as get13CAssignments,Fe as get1DErrorFactor,n3 as get1HAssignments,Is as get2DErrorFactor,Q3 as getAssignments,tb as getBaselineZones,ab as getBaselineZonesByDietrich,Q7 as getDatabase,an as getFrequency,_t as getPeakDelta,re as getShiftX,Ws as impurities,Zo as isEmptyMolecule,h6 as isMolfileNotEmpty,Ns as isRangeExists,ks as isZoneExists,Ds as mapIntegrals,Ss as mapPeaks,Ms as mapRanges,Es as mapZones,D8 as markSolventPeaks,A8 as matrixToBoxPlot,k8 as matrixToStocsy,I6 as normalizeNucleus,n6 as optimizeSignals,$p as peakToXY,Ys as peaksFilterImpurities,_s as peaksToXY,_ as predict,w2 as predictSpectra,i8 as protonImpurities,Be as rangeFromSignal,g4 as rangesToACS,S4 as rangesToTSV,O4 as rangesToXY,R6 as resurrect,Je as signalJoinCouplings,Ie as signalMultiplicityPattern,ro as signals2DToZ,r6 as signalsJoin,u6 as signalsToFID,Gs as signalsToRanges,Ye as signalsToXY,co as simulate1D,ba as solventSuppression,Ge as splitPatterns,U8 as translateMultiplet,Os as updateIntegralsRelativeValues,ws as updateRanges,Fs as updateRangesRelativeValues,zn as xBackwardLinearPrediction,Qn as xForwardLinearPrediction,$o as xyAutoPeaksPicking,l7 as xyAutoRangesPicking,h7 as xyCalculateT1,x7 as xyKineticFirstOrder,u7 as xyPeaksOptimization,os as xyzAutoPhaseCorrection,sa as xyzAutoSignalsPicking,j7 as xyzAutoZonesPicking,$7 as xyzJResAnalyzer,qt as xyzPhaseCorrection};