npm - nmr-processing - Versions diffs - 22.10.1 → 22.10.2 - Mend

nmr-processing 22.10.1 → 22.10.2

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 (2) hide show

package/dist/nmr-processing.js +2 -2
package/package.json +2 -2

package/dist/nmr-processing.js CHANGED Viewed

@@ -1,2 +1,2 @@
-var xr=Object.defineProperty;var yt=(e,n)=>{for(var t in n)xr(e,t,{get:n[t],enumerable:!0})};export*from"gyromagnetic-ratio";import{xEnsureFloat64 as Or}from"ml-spectra-processing";function z(e,n){let{windowData:t,output:s=new Float64Array(e)}=n,i=s.length;if(i!==t.length)throw new RangeError("window function and data should have the same length");for(let o=0;o<i;o++)s[o]*=t[o];return Or(s)}import{xDivide as Sr,xMaxValue as vr}from"ml-spectra-processing";function on(e,n){let t=new Float64Array(n);for(let s=0;s<n;s++)t[s]=e(s);return t}function an(e,n){let{dw:t}=n,{lineBroadening:s}=e,i=-s*Math.PI*t;return o=>Math.exp(i*o)}function rn(e,n){let{dw:t,length:s}=n,{lineBroadening:i,lineBroadeningCenter:o}=e;if(o>1||o<0)throw new Error("The lineBroadeningCenter of gaussian shape should be inside of the window function: 0 - 1");let a=Math.PI*i*t,r=o*(s-1);return l=>Math.exp(-1*((r-l)*a)**2)}function ln(e,n){return bt({exponent:1,...e},n)}function bt(e,n){let{length:t}=n,{exponent:s,offset:i}=e;if(t===void 0)throw new Error("length options should exists for sineBell shape");let o=Math.PI*i,a=Math.PI*(1-i)/(t-1);return r=>Math.sin(o+a*r)**s}function mn(e,n){return bt({...e,exponent:2},n)}function cn(e,n){let{length:t,dw:s}=n,i=-s/e.lineBroadening;return o=>{let a=Math.exp(i*o);return a/(a**2+Math.exp(-i*(o-t))**2)}}function gn(e,n){let{kind:t,options:s}=e;switch(t){case"exponential":return an(s,n);case"gaussian":return rn(s,n);case"sineBell":return ln(s,n);case"sineSquare":return mn(s,n);case"traf":return cn(s,n);default:throw new Error(`Unknown distribution ${t}`)}}function se(e){let{shapes:n,windowOptions:t}=e,s=new Float64Array(t.length).fill(1);for(let[i,o]of Object.entries(n)){let{options:a,apply:r=!0}=o;if(!r)continue;let l=on(gn({kind:i,options:a},t),t.length);z(s,{windowData:l,output:s})}return Sr(s,vr(s),{output:s})}import{TopicMolecule as Er}from"openchemlib-utils";import{Molecule as Ir}from"openchemlib";import{agnes as Fr}from"ml-hclust";import{Matrix as jr}from"ml-matrix";import{Molecule as fn}from"openchemlib";function dn(e,n={}){let t=n.output||structuredClone(e);for(let s of t)s.id=crypto.randomUUID();return t}var Pr={h:"1H",c:"13C"};function un(e){return Object.values(e).map(n=>Pr[n.toLowerCase()])}function Mr(e){if(!e.from||!e.to)throw new Error("options from and to are mandatory")}async function ie(e,n){Mr(n);let{from:t,to:s,minLength:i=0,maxLength:o,predictions:a,includeDiagonal:r=!1}=n,l={...n.joinDistance,H:.05,C:.5},{correlationPaths:m=Rr(e,{fromLabel:t,toLabel:s,minLength:i,maxLength:o})}=n,c=e.getGroupedDiastereotopicAtomIDs()||[],d=[];for(let h of c||[])d.push({...h,pathInfo:structuredClone(m[h.atoms[0]])});let g=a[s],u=a[t];if(!u||!g)throw new Error("predictions are not availaible");let p={x:u,y:g},C={x:{},y:{}};for(let h in C)for(let D of p[h].joinedSignals){if(!D.diaIDs)throw new Error("Signal has not diaIDs");C[h][D.diaIDs[0]]=D}let y={};for(let h of d){let D=h.pathInfo;if(D.paths.length===0||!C.x[D.oclID])continue;let H=D.paths;for(let S of H){if(!C.y[m[S.to].oclID])continue;let O={x:D,y:m[S.to]},x=`${O.x.oclID}-${O.y.oclID}`;if(x===`${D.oclID}-${D.oclID}`||y[x])continue;let v={id:crypto.randomUUID(),x:0,y:0,z:100},P={id:crypto.randomUUID(),x:{delta:0,diaIDs:[],atoms:[]},y:{delta:0,diaIDs:[],atoms:[]},peaks:[]};for(let M of["x","y"]){let F=O[M].oclID;v[M]=C[M][F].delta,P[M].delta=C[M][F].delta,P[M].diaIDs=[F];let{atoms:R}=C[M][F];R&&(P[M].atoms=R)}P.peaks=[v],y[x]=P}}r&&Ar(y,{paths:m,signalsByDiaID:C});let f=Object.values(y),b=Nr(f,{joinDistance:l,from:t,to:s});return{nuclei:un({from:t,to:s}),joinedSignals:f,signals:wr(f),zones:b}}function Rr(e,n){let{fromLabel:t,toLabel:s,minLength:i,maxLength:o=Number.MAX_SAFE_INTEGER}=n,a=e.diaIDs,r=e.moleculeWithH,l=e.distanceMatrix,m=fn.getAtomicNoFromLabel(t),c=fn.getAtomicNoFromLabel(s),d=[];for(let g=0;g<r.getAllAtoms();g++){let u={oclID:a[g],paths:[]};for(let p=0;p<r.getAllAtoms();p++){if(g===p||r.getAtomicNo(p)!==c||r.getAtomicNo(g)!==m)continue;let C=l[g][p];C>=i&&C<=o&&u.paths.push({from:g,to:p})}d.push(u)}return d}function wr(e){let n=[];for(let t of e)for(let s of t.x.atoms||[])for(let i of t.y.atoms||[]){let o=structuredClone(t);o.x.atoms=[s],o.y.atoms=[i],n.push(o)}return dn(n)}function Ar(e,n){let{paths:t=[],signalsByDiaID:s}=n;for(let i of t){let o=i.oclID;if(!s.x[o]||e[`${o}-${o}`])continue;let a=s.x[o].delta,r=s.y[o].delta,l={id:crypto.randomUUID(),x:{delta:a,diaIDs:[o],atoms:s.x[o].atoms},y:{delta:r,diaIDs:[o],atoms:s.y[o].atoms},peaks:[{id:crypto.randomUUID(),x:a,y:r,z:1,minX:a,maxX:a,minY:r,maxY:r}]};e[`${i.oclID}-${i.oclID}`]=l}}function Nr(e,n){if(e.length===0)return[];let{joinDistance:t,from:s,to:i}=n,o=new jr(e.map(p=>[p.x.delta,p.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.hypot(t[s]/(r-a),t[i]/(m-l)),d=Fr(o.to2DArray(),{method:"centroid"}),g=pn([d],c),u=[];for(let p of g){let C=[];p.isLeaf&&C.push(e[p.index]);for(let y of p.children)for(let f of y.indices())C.push(e[f]);u.push({id:crypto.randomUUID(),...kr(C,{joinDistance:t,from:s,to:i}),signals:C})}return u}function kr(e,n){let{joinDistance:t,from:s,to:i}=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[s],to:r+t[s]},y:{from:a-t[i],to:l+t[i]}}}function pn(e,n){let t=e.length;for(let s=0;s<e.length;s++){let i=e[s];i.height>n&&(e.push(...i.children),e.splice(s--,1))}return e.length<t?pn(e,n):e}async function Cn(e,n){let{minLength:t,maxLength:s,predictions:{H:i},includeDiagonal:o=!0,minCoupling:a=1.5}=n;if(!i)throw new Error("prediction is not availaible");let r={...n,from:"H",to:"H",includeDiagonal:o};return(!t||!s)&&(r.correlationPaths=Tr(e,i,a)),ie(e,r)}function Tr(e,n,t){let s=e.diaIDs,i=[],o={},a=n.signals;for(let m of a){let c=m.diaIDs[0];o[c]??={};for(let d of m.js){if(!d.diaIDs||d.diaIDs.length===0)throw new Error("should contains assigned coupling by atoms");let g=d.diaIDs[0];o[c][g]=Math.max(d.coupling,o[c][g]??Number.MIN_SAFE_INTEGER)}}let r=e.moleculeWithH,l=Ir.getAtomicNoFromLabel("H");for(let m=0;m<r.getAllAtoms();m++){let c={oclID:s[m],paths:[]};for(let d=0;d<r.getAllAtoms();d++)m!==d&&r.getAtomicNo(d)===l&&r.getAtomicNo(m)===l&&o[s[m]]?.[s[d]]>=t&&c.paths.push({from:m,to:d});i.push(c)}return i}function yn(e,n){async function t(s){let i=await fetch(n,{headers:{accept:"application/json","content-type":"application/json"},method:"POST",body:JSON.stringify({molfile:s.toMolfile({version:3})})});if(i.status!==200){let a=await i.text();throw new Error(`${i.statusText}: ${a}`)}let{data:o}=await i.json();return{nucleus:o.nucleus,joinedSignals:o.joinedSignals??[],signals:o.signals??[],ranges:o.ranges??[]}}return Object.defineProperty(t,"name",{value:`default${e[0].toUpperCase()}${e.slice(1)}Predictor`}),t}var bn=yn("proton","https://nmr-prediction.service.zakodium.com/v1/predict/proton"),hn=yn("carbon","https://nmr-prediction.service.zakodium.com/v1/predict/carbon");async function Re(e,n,t){let{cache:s,predictorOptions:i}=t;if(typeof s=="function"){let a=await s(e);if(a)return a}let o=await n(e,i);return typeof s=="function"&&await s(e,o),o}async function Dn(e,n={}){let{predictor:t=hn,predictorOptions:s={},cache:i}=n;return e.molecule.getAllAtoms()===0?{nucleus:"13C",joinedSignals:[],signals:[],ranges:[]}:Re(e,t,{cache:i,predictorOptions:s})}async function Hn(e,n){let{minLength:t=2,maxLength:s=3,joinDistance:i}=n;return ie(e,{...n,from:"H",to:"C",minLength:t,maxLength:s,joinDistance:i})}async function xn(e,n){let{minLength:t=1,maxLength:s=1,joinDistance:i}=n;return ie(e,{...n,from:"H",to:"C",minLength:t,maxLength:s,joinDistance:i})}async function On(e,n={}){let{predictor:t=bn,cache:s,predictorOptions:i={}}=n;return e.molecule.getAllAtoms()===0?{nucleus:"1H",joinedSignals:[],signals:[],ranges:[]}:Re(e,t,{cache:s,predictorOptions:i})}function ht(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 zr={cosy:{predictor:Cn,required:["H"],message:"Proton prediction is missing so COSY could not be generated."},hsqc:{predictor:xn,required:["H","C"],message:"Carbon and / or proton prediction is missing so HSQC could not be generated."},hmbc:{predictor:Hn,required:["H","C"],message:"Carbon and / or proton prediction is missing so HMBC could not be generated."}};async function W(e,n={}){let{logger:t,joinDistance:s={H:.05,C:.5},predictOptions:i={H:{},C:{},hsqc:{},hmbc:{},cosy:{}}}=n,o=new Er(e),a=ht("H",i)?await On(o,{...i?.H}):void 0,r=ht("C",i)?await Dn(o,i?.C):void 0,l={},m=o.diaIDs,c={};Sn(a,m)&&(c.H=a,"H"in i&&(l.proton=a)),Sn(r,m)&&(c.C=r,"C"in i&&(l.carbon=r));let g=["cosy","hsqc","hmbc"].filter(p=>p in i).map(async p=>{let{predictor:C,required:y,message:f}=zr[p];if(y.every(b=>b in c)){let b=await C(o,{predictions:c,...i[p],joinDistance:s});return{key:p,result:b}}else t&&t.warn(f);return{key:p,result:void 0}}),u=await Promise.all(g);for(let{key:p,result:C}of u)C&&(l[p]=C);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 Sn(e,n=[]){if(!e||e.ranges.length===0)return!1;let{signals:t}=e;for(let s of t)if(!s.diaIDs?.every(o=>n.includes(o)))return!1;return!0}import{xIsMonotonic as gl,xRescale as dl,xSequentialFillFromTo as ul}from"ml-spectra-processing";var K=[{label:"singlet",value:"s",multiplicity:1,names:[]},{label:"doublet",value:"d",multiplicity:2,names:[]},{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:"multiplet",value:"m",multiplicity:null,names:["massive"]}];var Dt={};for(let{value:e,multiplicity:n,names:t}of K){n&&(Dt[e]=n-1);for(let s of t)n&&(Dt[s]=n-1)}var L=Dt;function oe(e){let n=structuredClone(e),t=e.reduce((s,i)=>{let{atoms:o=[]}=i;return Math.max(...o,s)},0)+1;for(let[s,i]of e.entries()){let{js:o=[],atoms:a=[t++]}=i,{newCouplings:r,tempSignals:l}=Br(o,a,t+e.length);l.length>0&&n.push(...l),n[s].js=r,n[s].atoms=a}return n.sort((s,i)=>s.delta-i.delta),n}function Br(e,n,t){let s=[];return{newCouplings:e.reduce((o,a)=>{let{atoms:r=[],multiplicity:l,coupling:m}=a;if(r.length===0&&m&&l){let c=[],d=L[l];for(let g=0;g<d;g++)t++,c.push({coupling:m,multiplicity:"d",atoms:[t]}),s.push(Xr(m,[t],n));o.push(...c)}else o.push(a);return o},[]),tempSignals:s}}function Xr(e,n,t){return{delta:1e5,atoms:n,js:[{coupling:e,atoms:t}]}}import{Matrix as Yr}from"ml-matrix";import{Matrix as Ht}from"ml-matrix";import{simpleClustering as Lr}from"ml-simple-clustering";function q(e){let{couplingConstants:n,connectivity:t}=e,s=Ht.checkMatrix(n),i=t?Ht.checkMatrix(t):qr(s),{levels:o=Array.from({length:i.rows},()=>2),clusters:a=Lr(i.to2DArray(),{out:"indexes"})}=e;return{...e,levels:o,clusters:a,connectivity:i,couplingConstants:s}}function qr(e){let n=Ht.ones(e.rows,e.rows);for(let t=0;t<e.rows;t++)for(let s=t;s<e.columns;s++)e.get(t,s)===0&&(n.set(t,s,0),n.set(s,t,0));return n}function Wr(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 Z(e){Wr(e);let n=e.length,t=[],s=Yr.zeros(n,n),i={};for(let o=0;o<n;o++){t.push(e[o].delta);let a=e[o].atoms[0];i[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:d}=m,g=d[0];s.set(i[l],i[g],c),s.set(i[g],i[l],c)}}return q({couplingConstants:s,chemicalShifts:t})}import{generateSpectrum as al}from"spectrum-generator";import Jr from"binary-search";import{EVD as $r,Matrix as _r}from"ml-matrix";import{SparseMatrix as Ae}from"ml-sparse-matrix";import{SparseMatrix as Zr}from"ml-sparse-matrix";function vn(e,n){let t=2*e*n,s=new Zr(t,t,{initialCapacity:2*e*n});for(let i=0;i<e;i++){let o=2*i*n,a=2*i*n;for(let r=0;r<n;r++)s.set(o+n+r,a+r,1)}return s}import{SparseMatrix as Ur}from"ml-sparse-matrix";function xt(e,n){let t=2*e*n,s=new Ur(t,t,{initialCapacity:2*e*n});for(let i=0;i<e;i++){let o=2*i*n,a=2*i*n;for(let r=0;r<n;r++)s.set(o+r,a+n+r,.5),s.set(o+n+r,a+r,.5)}return s}import{SparseMatrix as Vr}from"ml-sparse-matrix";function Ot(e,n){let t=2*e*n,s=new Vr(t,t,{initialCapacity:2*e*n});for(let i=0;i<e;i++){let o=2*i*n,a=2*i*n;for(let r=0;r<n;r++)s.set(o+r,a+n+r,-.5),s.set(o+n+r,a+r,.5)}return s}import{SparseMatrix as Gr}from"ml-sparse-matrix";function we(e,n){let t=2*e*n,s=new Gr(t,t,{initialCapacity:2*e*n});for(let i=0;i<e;i++){let o=2*i*n,a=o+n;for(let r=0;r<n;r++)s.set(o+r,o+r,.5),s.set(a+r,a+r,-.5)}return s}var St=.01;function Pn(e,n={}){let{lineWidth:t=1,maxClusterSize:s=8,frequency:i=400}=n,o=q(e),a=o.chemicalShifts.slice();for(let m=0;m<a.length;m++)a[m]=a[m]*i;let r=o.levels,l=[];for(let m of o.clusters){let c=m.map(y=>y<0?-y-1:y),d=1,g=0,u=[],p=[];if(m.length>s){let y=0;for(;m[y++]<0;);y=m[y-1],u.push(-a[y]);for(let f=0;f<m.length;f++)if(m[f]<0){let b=o.couplingConstants.get(y,c[f])/2,h=u.length;for(let D=0;D<h;D++)u.push(u[D]+b),u[D]-=b}u.sort((f,b)=>f-b),g=u.length,d=1;for(let f=0;f<g;f++)p.push(1)}else{let y=Qr(a,o.couplingConstants,r,o.connectivity,c),f=y.rows,b=new $r(y),h=b.eigenvectorMatrix,D=b.realEigenvalues,H=new Ae(f,f),S=m.length;d=0;for(let F=0;F<S;F++){let R={rows:2**F},w={rows:2**(S-F-1)},j=vn(R.rows,w.rows);m[F]>=0?(H.add(j.mul(m[F]+1)),d++):H.add(j.mul(m[F]))}let O=_r.zeros(f,f);H.forEachNonZero((F,R,w)=>{if(w>0)for(let j=0;j<h.columns;j++){let A=h.get(R,j);A!==0&&O.set(F,j,O.get(F,j)+A)}return w});let x=O.clone();H.forEachNonZero((F,R,w)=>{if(w<0)for(let j=0;j<h.columns;j++){let A=h.get(R,j);A!==0&&x.set(F,j,x.get(F,j)+A)}return w});let v=h.transpose();O=v.mmul(O);let P=new Ae(O.to2DArray(),{threshold:St});x=v.mmul(x);let M=new Ae(x.to2DArray(),{threshold:St});M.forEachNonZero((F,R,w)=>w),Kr(M,St),M.forEachNonZero((F,R,w)=>{let j=P.get(F,R);j=Math.min(Math.abs(j),Math.abs(w)),j*=j,g+=j;let A=D[F]-D[R],N=Jr(u,A,(k,X)=>k-X);return N<0?(u.splice(-1-N,0,A),p.splice(-1-N,0,j)):p[N]+=j,w})}let C=u.length;if(C>0){d/=g;let y=t/64,f=u[0],b=p[0],h=1;for(let D=1;D<C;D++)Math.abs(u[D]-f/h)<y?(b+=p[D],f+=u[D],h++):(l.push({x:-f/h/i,y:b*d}),f=u[D],b=p[D],h=1);l.push({x:-f/h/i,y:b*d})}}return l.filter(m=>m.x<1e3)}function Kr(e,n){e.forEachNonZero((t,s,i)=>Math.abs(i)<=n?0:i)}function Qr(e,n,t,s,i){let o=1;for(let r of i)o*=t[r];let a=new Ae(o,o);for(let r=0;r<i.length;r++){let l=i[r],m={rows:2**r},c={rows:2**(i.length-r-1)},d=e[l],g=we(m.rows,c.rows);a.add(g.mul(d));for(let u=0;u<i.length;u++){let p=i[u];if(s.get(l,p)===1){let C={rows:2**u},y={rows:2**(i.length-u-1)},f=xt(m.rows,c.rows).mmul(xt(C.rows,y.rows));f.add(Ot(m.rows,c.rows).mul(-1).mmul(Ot(C.rows,y.rows))),f.add(we(m.rows,c.rows).mmul(we(C.rows,y.rows))),a.add(f.mul(n.get(l,p)/2))}}}return a}import nl from"binary-search";import{EVD as sl,Matrix as il}from"ml-matrix";import{SparseMatrix as Y}from"ml-sparse-matrix";import{SparseMatrix as el}from"ml-sparse-matrix";function Fn(e){let n=(e-1)/2,t=[],s=[];for(let m=0;m<e;m++)t.push(e-1-m-n),s.push(Math.sqrt(n*(n+1)-t[m]*(t[m]+1)));let i=vt(s,1,e,e);for(let m=0;m<e;m++)s[m]=Math.sqrt(n*(n+1)-t[m]*(t[m]-1));let o=vt(s,-1,e,e),a=i.clone().add(o).mul(.5),r=o.clone().mul(-1).add(i).mul(-.5),l=vt(t,0,e,e);return{x:a,y:r,z:l,m:o,p:i}}function vt(e,n,t,s){let i=new el(t,s,{initialCapacity:20});for(let o=0;o<e.length;o++)o-n>=0&&o-n<t&&o<s&&i.set(o-n,o,e[o]);return i}var tl=Fn(2);function xe(e){return e===2?tl:Fn(e)}var Ne=.01;function U(e,n={}){let{lineWidth:t=1,maxClusterSize:s=8,frequency:i=400}=n,o=q(e),a=o.chemicalShifts.slice();for(let m=0;m<a.length;m++)a[m]=a[m]*i;let r=o.levels,l=[];for(let m of o.clusters){let c=m.map(y=>y<0?-y-1:y),d=1,g=0,u=[],p=[];if(m.length>s){let y=0;for(;m[y++]<0;);y=m[y-1],u.push(-a[y]);for(let f=0;f<m.length;f++)if(m[f]<0){let b=o.couplingConstants.get(y,c[f])/2,h=u.length;for(let D=0;D<h;D++)u.push(u[D]+b),u[D]-=b}u.sort((f,b)=>f-b),g=u.length,d=1;for(let f=0;f<g;f++)p.push(1)}else{let y=ol(a,o.couplingConstants,r,o.connectivity,c),f=y.rows,b=new sl(y),h=b.eigenvectorMatrix,D=b.realEigenvalues,H=new Y(f,f),S=m.length;d=0;for(let F=0;F<S;F++){let R=xe(r[c[F]]),w=1;for(let k=0;k<F;k++)w*=r[c[k]];let j=Y.eye(w);w=1;for(let k=F+1;k<S;k++)w*=r[c[k]];let A=Y.eye(w),N=j.kroneckerProduct(R.m).kroneckerProduct(A);m[F]>=0?(H.add(N.mul(m[F]+1)),d++):H.add(N.mul(m[F]))}let O=il.zeros(f,f);H.forEachNonZero((F,R,w)=>{if(w>0)for(let j=0;j<h.columns;j++){let A=h.get(R,j);A!==0&&O.set(F,j,O.get(F,j)+A)}return w});let x=O.clone();H.forEachNonZero((F,R,w)=>{if(w<0)for(let j=0;j<h.columns;j++){let A=h.get(R,j);A!==0&&x.set(F,j,x.get(F,j)+A)}return w});let v=h.transpose();O=v.mmul(O);let P=new Y(O.to2DArray(),{threshold:Ne});jn(P,Ne),x=v.mmul(x);let M=new Y(x.to2DArray(),{threshold:Ne});M.forEachNonZero((F,R,w)=>w),jn(M,Ne),M.forEachNonZero((F,R,w)=>{let j=O.get(F,R);j=Math.min(Math.abs(j),Math.abs(w)),j*=j,g+=j;let A=D[F]-D[R],N=nl(u,A,(k,X)=>k-X);return N<0?(u.splice(-1-N,0,A),p.splice(-1-N,0,j)):p[N]+=j,w})}let C=u.length;if(C>0){d/=g;let y=t/64,f=u[0],b=p[0],h=1;for(let D=1;D<C;D++)Math.abs(u[D]-f/h)<y?(b+=p[D],f+=u[D],h++):(l.push({x:-f/h/i,y:b*d}),f=u[D],b=p[D],h=1);l.push({x:-f/h/i,y:b*d})}}return l.filter(m=>m.x<1e3)}function jn(e,n){e.forEachNonZero((t,s,i)=>Math.abs(i)<=n?0:i)}function ol(e,n,t,s,i){let o=1;for(let r of i)o*=t[r];let a=new Y(o,o);for(let r=0;r<i.length;r++){let l=i[r],m=xe(t[l]),c=1;for(let C=0;C<r;C++)c*=t[i[C]];let d=Y.eye(c);c=1;for(let C=r+1;C<i.length;C++)c*=t[i[C]];let g=Y.eye(c),u=e[l],p=d.kroneckerProduct(m.z).kroneckerProduct(g);a.add(p.mul(u));for(let C=0;C<i.length;C++){let y=i[C];if(s.get(l,y)===1){let f=xe(t[y]),b=1;for(let S=0;S<C;S++)b*=t[i[S]];let h=Y.eye(b);b=1;for(let S=C+1;S<i.length;S++)b*=t[i[S]];let D=Y.eye(b),H=d.kroneckerProduct(m.x).kroneckerProduct(g).mmul(h.kroneckerProduct(f.x).kroneckerProduct(D));H.add(d.kroneckerProduct(m.y).kroneckerProduct(g).mul(-1).mmul(h.kroneckerProduct(f.y).kroneckerProduct(D))),H.add(d.kroneckerProduct(m.z).kroneckerProduct(g).mmul(h.kroneckerProduct(f.z).kroneckerProduct(D))),a.add(H.mul(n.get(l,y)/2))}}}return a}function Mn(e,n={}){let t=q(e),{lineWidth:s=1,frequency:i=400,from:o=0,to:a=10,nbPoints:r=16*1024,noise:l,baseline:m,shape:c={kind:"gaussian"},isProton:d=t.levels.every(u=>u===2)}=n,g=d?Pn(t,n):U(t,n);return al(g,{generator:{from:o,to:a,nbPoints:r},peakOptions:{shape:c,width:s/i},noise:l,baseline:m})}import{agnes as rl}from"ml-hclust";import{Matrix as ll}from"ml-matrix";function V(e,n={}){let t=q(e),{chemicalShifts:s,couplingConstants:i,connectivity:o}=t,{frequency:a=400,maxClusterSize:r=8}=n,l=ml(s,i,a),m=rl(l,{method:"single",isDistanceMatrix:!0}),c=[],d=s.length;Pt(m,c,{maxClusterSize:r,force:!1,nSpins:d,connectivity:o});let g=cl(c,r),u=g.length,p=[];for(let C=0;C<u;C++){let y=[];for(let f=0;f<d;f++){let b=g[C][f];b!==0&&y.push(b<0?-(f+1):f)}p.push(y)}return p}function Pt(e,n,t){let{maxClusterSize:s,force:i,nSpins:o,connectivity:a}=t;if(!i&&e.size<=s)n.push(Rn(e.indices(),o));else for(let r of e.children)if(r.size<=s){let l=Rn(r.indices(),o),m=0;for(let c=0;c<o;c++)if(l[c]===1){for(let d=0;d<o;d++)a.get(c,d)===1&&l[d]===0&&(l[d]=-1,m++);m++}m<=s?n.push(l):r.index<0?Pt(r,n,{maxClusterSize:s,force:!0,nSpins:o,connectivity:a}):(l[r.index]=2,n.push(l))}else Pt(r,n,{maxClusterSize:s,force:!1,nSpins:o,connectivity:a})}function ml(e,n,t){let s=n.rows,i=n.columns,o=ll.zeros(s,s);for(let a=0;a<s;a++)for(let r=a;r<i;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 cl(e,n){for(let t=e.length-1;t>=0;t--){let s=e[t],i=s.length,o=0;for(;o<i&&s[o++]!==-1;);if(!(o>=i))for(let a=e.length-1;a>=t+1;a--){let r=e[a],l=0,m=0;for(let c=0;c<i;c++)s[c]*r[c]===-1&&m++,(s[c]!==0||r[c]!==0)&&l++;if(m>0&&l<=n){for(let c=0;c<i;c++)r[c]===1?s[c]=1:r[c]===-1&&s[c]!==1&&(s[c]=-1);e.splice(a,1)}}}return e}function Rn(e,n){let t=new Int16Array(n);for(let s of e)t[s]=1;return t}function fl(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 ke(e,n={}){let t=oe(e);fl(t);let{frequency:s=400,shape:i={kind:"gaussian"},from:o=0,to:a=10,lineWidth:r=1,nbPoints:l=16*1024,maxValue:m=1e8,maxClusterSize:c=8,...d}=n;if(t.length===0)return{x:ul({from:o,to:a,size:l}),y:new Float64Array(l)};let g=Z(t);g.clusters=V(g,{frequency:s,maxClusterSize:c});let u=Mn(g,{frequency:s,from:o,to:a,nbPoints:l,lineWidth:r,shape:i,maxClusterSize:c,...d});return m&&gl(u.y)===0&&(u.y=dl(u.y,{max:m})),u}import{getGyromagneticRatio as wn}from"gyromagnetic-ratio";function Oe(e,n){let{nucleus:t,frequency:s}=n,i=wn(e),o=wn(t);if(!o||!i)throw new Error(`${e} or ${t} is not supported`);return s*i/o}var op=Oe;function An(e,n){let{nbPoints:t,lineWidth:s,frequency:i}=n,o=[];for(let a in e)if(a==="proton"||a==="carbon"){let r=e[a];if(!r)continue;o.push(pl(r,{nbPoints:t,lineWidth:s,...n[a],experiment:a,frequency:i}))}return o}function pl(e,n){let{frequency:t=400,experiment:s}=n,{signals:i,nucleus:o}=e,a=Oe(o,{nucleus:"1H",frequency:t}),{x:r,y:l}=ke(i,{...n,frequency:a});return{data:{x:r,re:l,im:null},info:{nucleus:e.nucleus,dimension:1,isComplex:!1,originFrequency:a,baseFrequency:a,pulseSequence:"prediction",experiment:s,isFt:!0},ranges:{values:e.ranges}}}import{xEnsureFloat64 as Cl}from"ml-spectra-processing";import{generateSpectrum2D as yl}from"spectrum-generator";function Q(e){return typeof e!="object"?{x:e,y:e}:{...e}}function Nn(e,n={}){let{from:t=-1,to:s=12,nbPoints:i=512,factor:o=3}=n,{width:a=.02}=n,r={x:[],y:[],z:[]};for(let c of e)r.x.push(c.x.delta),r.y.push(c.y.delta),r.z.push(1e6);let{z:l,...m}=yl(bl(r),{generator:{from:Q(t),to:Q(s),nbPoints:Q(i)},peaks:{width:Q(a),factor:o}});return{z:l.map(Cl),...m}}function bl(e){let n=structuredClone(e);for(let t=0;t<n.x.length;t++)for(let s=t+1;s<n.x.length;s++)n.x[t]===n.x[s]&&n.y[t]===n.y[s]&&(n.z[t]+=n.z[s],n.x.splice(s,1),n.y.splice(s,1),n.z.splice(s,1),s--);return n}function kn(e,n){let t=Oe(e[1],{nucleus:e[0],frequency:n});return[n,t]}function Tn(e,n){let t=[];for(let s in e){if(!Dl(s)||!e[s])continue;let i=e[s];t.push(hl(i,{experiment:s,...n}))}return t}function hl(e,n){let{signals:t,zones:s,nuclei:i}=e,{experiment:o,frequency:a,width:r=Hl(i),nbPoints:l}=n,m=kn(i,a),c=n.fromTo[In(i[0])],d=n.fromTo[In(i[1])],g=xl(r,m),u=Nn(t,{from:{x:c.from,y:d.from},to:{x:c.to,y:d.to},nbPoints:l,factor:3,width:g}),p=m.join(",");return{data:{rr:{...u,noise:.01}},info:{nucleus:i,originFrequency:p,baseFrequency:p,pulseSequence:o,experiment:"2d"},zones:{values:s}}}function Dl(e){return["cosy","hsqc","hmbc"].includes(e)}function Hl(e){return{x:8,y:e[0]===e[1]?8:24}}function xl(e,n){let t=Q(e);return{x:t.x/n[0],y:t.y/n[1]}}function In(e){return e.includes("H")?"proton":"carbon"}async function Sp(e,n={}){let{logger:t,simulation:s={oneD:{},twoD:{}},prediction:i={}}=n,{spectra:o}=await W(e,{logger:t,...i});!("frequency"in s)&&t&&t.warn("Frequency is settled to 400 MHz");let{frequency:a=400}=s,r={proton:{from:-1,to:12},carbon:{from:-10,to:220},nbPoints:65536,lineWidth:1,...s.oneD},l={frequency:a,fromTo:{proton:r.proton,carbon:r.carbon},nbPoints:{x:1024,y:1024},...s.twoD},m=An(o,{frequency:a,...r}),c=Tn(o,l);return{spectra:[...m,...c],molecules:[{molfile:e.toMolfile()}]}}import{TreeSet as Pl}from"ml-tree-set";function En(e){let{restrictionByCS:n,predictions:t,targets:s,useIntegrationRestriction:i}=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]=[],s)for(let d in s){let g=s[d],{nbAtoms:u}=c,{integration:p}=g;if(i&&p>0?u-p<1:!0)if(!a||c.delta===void 0)l[m].push(d);else{let y=r;c.error&&(y=Math.max(y,c.error));let f=g.signals&&g.signals.length>0?g.signals[0].delta:(g.to+g.from)/2;Math.abs(c.delta-f-r)<4*r&&l[m].push(d)}}l[m].push("*")}return l}function zn(e,n){let{useIntegrationRestriction:t,diaIDPeerPossibleAssignment:s,nbAllowedUnAssigned:i,restrictionByCS:o,predictions:a,targets:r}=n,{useChemicalShiftScore:l}=o,m=0,c=e.length,d={},g=[];for(let y=0;y<e.length;y++){let f=e[y];f&&f!=="*"&&(g.push(y),d[f]||(d[f]=[]),d[f].push(s[y])),f==="*"&&m++}if(m>i)return 0;let u=Object.keys(d);if(u.length===0)return 0;if(t)for(let y of u){let f=d[y],b=0;for(let D of f){let H=a[D];b+=H.allHydrogens}let{integration:h}=r[y];if(b-h>=.5)return 0}let p=l?Ol(e,n):1,C=m/c;return p-C}function Ol(e,n){let{tolerance:t}=n.restrictionByCS,{diaIDPeerPossibleAssignment:s,predictions:i,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=s[l],d=i[c],g=o[m],u=t;if(d.error&&(u=Math.max(d.error,t)),d.delta===void 0)a+=1;else{let p=g.signals&&g.signals.length>0?g.signals[0].delta:(g.to+g.from)/2,C=Math.abs(d.delta-p);C<u?a+=1:(C=Math.abs(C-u),a+=-.25/u*C+1)}}}return r>0&&(a/=r),a}function Ft(e,n,t,s){let{nSources:i,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,lowerBoundScore:d,nbAllowedUnAssigned:g,possibleAssignmentMap:u,useIntegrationRestriction:p,diaIDPeerPossibleAssignment:C}=e;if(Date.now()-r>a)return;let y=C[n],f=u[y];for(let b of f){t[n]=b;let h=zn(t,{useIntegrationRestriction:p,diaIDPeerPossibleAssignment:C,nbAllowedUnAssigned:g,restrictionByCS:o,predictions:c,targets:m});if(h===0){b==="*"&&(t[n]=null);continue}n===i-1&&h>=d?Sl(s,{predictions:c,partial:t,score:h,maxSolutions:l}):n<i-1&&Ft({nSources:i,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,lowerBoundScore:d,nbAllowedUnAssigned:g,possibleAssignmentMap:u,useIntegrationRestriction:p,diaIDPeerPossibleAssignment:C},n+1,structuredClone(t),s)}}function Sl(e,n){let{score:t,maxSolutions:s,partial:i,predictions:o}=n;e.nSolutions++;let a={assignment:structuredClone(i),score:t/vl(i,o)};if(e.nSolutions>=s){let r=e.solutions.last();a.score>r.score&&(e.solutions.pollLast(),e.solutions.add(a))}else e.solutions.add(a),e.nSolutions++}function vl(e,n){let t=Object.keys(n).length,s=new Set(e),i=t-s.size;return i>0?2*i:1}var Fl=(e,n)=>n.score-e.score;async function Ie(e){let{restrictionByCS:n={},useIntegrationRestriction:t,timeout:s,minScore:i,nbAllowedUnAssigned:o,maxSolutions:a,targets:r,joinedSignals:l}=e,{tolerance:m=1,useChemicalShiftScore:c=!1,chemicalShiftRestriction:d=!0}=n,g=l.length,u={};for(let D of l){let H=D.diaIDs[0],S=D.atoms[0];u[H]={...D,diaIDIndex:S,allHydrogens:D.nbAtoms}}let p=En({restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:d},useIntegrationRestriction:t,predictions:u,targets:r}),C=Object.keys(p),y=new Array(g).fill(null),f={solutions:new Pl(Fl),nSolutions:0},b=Date.now();Ft({nSources:g,restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:d},timeout:s,timeStart:b,targets:r,predictions:u,maxSolutions:a,lowerBoundScore:i,nbAllowedUnAssigned:o,possibleAssignmentMap:p,diaIDPeerPossibleAssignment:C,useIntegrationRestriction:t},0,y,f);let h=[];for(let D of f.solutions.elements){let{assignment:H,score:S}=D,O=structuredClone(r);for(let x=0;x<H.length;x++){let v=H[x];if(typeof v!="string")continue;let P=O[v];(!P.signals||P.signals.length===0)&&(P.signals=[{delta:(P.to+P.from)/2}]);let M=P.signals[0];M.diaIDs||(M.diaIDs=[]),v&&M.diaIDs.push(C[x])}h.push({score:S,assignment:Object.values(O)})}return h}function jl(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 Ml(e){for(let n of e)if(n.integration===void 0)throw new Error("ranges has not integration property")}async function Lp(e,n,t={}){let{restrictionByCS:s,minScore:i=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 W(n,{predictOptions:{H:l}}),c=m.proton?.joinedSignals||[];Ml(e),jl(c);let d={};for(let g of e){let{id:u=crypto.randomUUID()}=g;d[u]=structuredClone(g)}return Ie({restrictionByCS:s,timeout:r,minScore:i,nbAllowedUnAssigned:a,maxSolutions:o,targets:d,joinedSignals:c,useIntegrationRestriction:!0})}function Rl(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 wl(e){let n=structuredClone(e);for(let t of n)t.integration===void 0&&(t.integration=0);return n}async function Zp(e,n,t={}){let{restrictionByCS:s={},minScore:i=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:r=6e3,predictionOptions:l={}}=t,{spectra:m}=await W(n,{predictOptions:{C:l}}),c=m.carbon?.joinedSignals||[];Rl(c);let d=wl(e),g={};for(let u of d){let{id:p=crypto.randomUUID()}=u;g[p]=structuredClone(u)}return Ie({restrictionByCS:s,timeout:r,minScore:i,nbAllowedUnAssigned:a,maxSolutions:o,targets:g,joinedSignals:c,useIntegrationRestriction:!1})}import{ensureHeterotopicChiralBonds as Ql}from"openchemlib-utils";import{TreeSet as Yn}from"ml-tree-set";import{getConnectivityMatrix as Ll}from"openchemlib-utils";import{getCorrelationDelta as Al}from"nmr-correlation";function Bn(e,n){let{restrictionByCS:t,predictions:s,targets:i}=n,{tolerance:o,chemicalShiftRestriction:a}=t,r=Object.keys(s);for(let l of r){let m=o[l],c=s[l],d=i[l];e[l]||(e[l]={});for(let g in c){let u=c[g];if(e[l][g]=[],d)for(let p in d){let C=d[p],{nbAtoms:y,protonsCount:f}=u,{integration:b,protonsCount:h}=C;if(b?l==="H"?y-b<1:h.length>0?h.includes(f):!0:!0)if(!a||u.delta===void 0)e[l][g].push(p);else{let H=Al(C);if(H===void 0)throw new Error("Correlation has not delta");Math.abs(u.delta-H-m)<4*m&&e[l][g].push(p)}}e[l][g].push("*")}}return e}import{getCorrelationDelta as kl}from"nmr-correlation";function Nl(e,n,t){let s=e[0],{H:i=[]}=n[s].attachment,o=[{targetIDs:[s],attachments:new Set(i)}];for(let a=1;a<e.length;a++){let r=e[a],l=n[r],{H:m=[]}=l.attachment,c=!0;for(let d of o)if(m.some(u=>d.attachments.has(u))){c=!1,d.targetIDs.push(r);for(let u of m)d.attachments.add(u);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 Xn=Nl;function Ln(e,n){let{diaIDPeerPossibleAssignment:t,infoByAtomTypes:s,restrictionByCS:i,predictions:o,targets:a,correlations:r}=n,{tolerance:l,useChemicalShiftScore:m}=i,c=0,d=0,g={},u={},p=Object.keys(e);for(let O of p){let x=0,{nbAllowedUnAssigned:v}=s[O],P={},M=e[O]||[];g[O]=P,u[O]=[],d+=M.length;for(let F=0;F<M.length;F++){let R=M[F];R&&R!=="*"&&(u[O].push(F),P[R]||(P[R]=[]),P[R].push(t[O][F])),R==="*"&&x++}if(x>v)return 0;c+=x}let C={};for(let O in g)C[O]=Object.keys(g[O]);if(Object.values(C).every(O=>O.length===0))return 0;let f=Tl.bind({},o),b=[];for(let O in e)if(O==="C"&&C[O].length>0)b.push(...Xn(C[O],a[O],r));else for(let x of C[O])b.push({atomType:O,targetIDs:[x],integration:a.H[x].integration});for(let O of b){let{integration:x,atomType:v}=O;if(x===void 0||Number.isNaN(x))continue;let P=0;for(let M of O.targetIDs){let F=g[v][M];for(let R of F){let{prediction:w,atomType:j}=f(R);v===j&&(P+=w.allHydrogens)}}if(P-x>=5)return 0}let h=1,D=1;if(m){D=0,h=0;for(let O of Object.keys(e)){let x=e[O],v=a[O];for(let P=0;P<x.length;P++){let M=x[P];if(M&&M!=="*"){h++;let F=t[O][P],R=o[O][F],w=v[M],j=l[O];if(R.delta===void 0)D+=1;else{let A=kl(w);if(A===void 0)throw new Error("correlation has not delta");let N=Math.abs(R.delta-A);N<j?D+=1:(N=Math.abs(N-j),D+=-.25/j*N+1)}}}}h>0&&(D/=h)}let H=0;if(El(C)>1){let O={},x=[];for(let P of Object.keys(u))x=x.concat(u[P].map(M=>({index:M,atomType:P})));for(let P=0;P<x.length;P++){let{atomType:M,index:F}=x[P],R=o[M][t[M][F]];for(let w=P+1;w<x.length;w++){let{atomType:j,index:A}=x[w],N=o[j][t[j][A]],X=R.pathLength[N.diaIDIndex]<5,De=e[M][F],He=e[j][A];if(!De||!He)continue;let Ct=De>He?`${He} ${De}`:`${De} ${He}`,nn=Il({from:{targetID:De,atomType:M},to:{targetID:He,atomType:j}},a),sn=X?nn?1:0:nn?0:1;O[Ct]=O[Ct]?Math.max(O[Ct],sn):sn}}let v=0;for(let P in O)v+=O[P];H=v/(x.length*(x.length-1)/2)}let S=c/d;return D===0?H-S:H===0?D-S:(D+H)/2-S}function Il(e,n){let{from:t,to:s}=e;if(t.targetID===s.targetID)return!0;let i=n[t.atomType][t.targetID],o=n[s.atomType][s.targetID];for(let a of o.link)for(let r of i.link)if(r.signal.id===a.signal.id)return!0;return!1}function Tl(e,n){let t=Object.keys(e);for(let s of t){let i=e[s];if(!i)throw new Error(`prediction by ${s}`);if(i[n])return{atomType:s,prediction:i[n]}}throw new Error(`There is not prediction for ${n}`)}function El(e){let n=0;for(let t in e)n+=e[t].length;return n}function jt(e,n,t,s){let{currentAtomTypes:i,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,correlations:d,lowerBoundScore:g,possibleAssignmentMap:u,diaIDPeerPossibleAssignment:p}=e;if(!(Date.now()-r>a))for(let C of i){let{currentIndex:y,nSources:f}=n[C];if(y>=f-1&&t[C][y]!==null)continue;let b=p[C][y],h=u[C][b];for(let D of h){t[C][y]=D;let H=Ln(t,{diaIDPeerPossibleAssignment:p,infoByAtomTypes:n,restrictionByCS:o,predictions:c,correlations:d,targets:m});if(H!==0)if(Bl(i,n)&&H>=g)zl(s,{predictions:c,partial:t,score:H,maxSolutions:l});else{let S=structuredClone(n);S[C].currentIndex+=1,jt({currentAtomTypes:i,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,correlations:d,lowerBoundScore:g,possibleAssignmentMap:u,diaIDPeerPossibleAssignment:p},S,structuredClone(t),s)}}}}function zl(e,n){let{score:t,maxSolutions:s,partial:i,predictions:o}=n,a={assignment:structuredClone(i),score:t/Xl(i,o)};if(e.nSolutions>=s){let r=e.solutions.last();a.score>r.score&&(e.solutions.pollLast(),e.solutions.add(a))}else e.solutions.add(a),e.nSolutions++}function Bl(e,n){let t=!0;for(let s of e){let{currentIndex:i,nSources:o}=n[s];t=t&&i>=o-1}return t}function Xl(e,n){let t=0;for(let s in n){let i=Object.keys(n[s]).length,o=new Set(e[s]);t+=i-o.size}return t>0?2*t:1}function G(e){return"ranges"in e}function qn(e,n){for(let t=0;t<n.length;t++){let s=n[t],i=G(s)?s.ranges:s.zones;for(let o=0;o<i.length;o++){let a=i[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 Wn=(e,n)=>n.score-e.score;function ql(e){let n=["nbAtoms","diaIDs","atoms"];for(let t of e)for(let s of n)if(!t[s])throw new Error(`property ${s} does not exist`)}var Yl={C:(e,n)=>e.getAllHydrogens(n),H:()=>1};async function Zn(e){let{spectra:n,molecule:t,restrictionByCS:s,timeout:i,minScore:o,nbAllowedUnAssigned:a={},maxSolutions:r,correlations:l,assignmentOrder:m,predictionOptions:c,predictions:d={},targets:g}=e,u=o,p={solutions:new Yn(Wn),nSolutions:0},C=Ll(t,{pathLength:!0}),y={},f={},b={},h={};for(let D of m){for(let O of D){let x={[O]:c[O]},v=d[O],P=await Vl({molecule:t,predictedSignals:v,options:x,atomType:O});ql(P),f[O]||(f[O]={});let M=0;for(let F of P){let R=F.diaIDs[0],w=F.atoms[0],j=Yl[O](t,w);M+=F.nbAtoms*j,f[O][R]={...F,diaIDIndex:w,allHydrogens:F.nbAtoms*j,protonsCount:j,pathLength:C[w]}}for(let F in f[O])f[O][F].allHydrogens*=100/M;y[O]={nSources:P.length,currentIndex:0,nbAllowedUnAssigned:a[O]||0}}b=Bn(b,{restrictionByCS:s,predictions:f,targets:g}),h={};for(let O in b)h[O]=Object.keys(b[O]);let H=Zl(p,y,D);p={solutions:new Yn(Wn),nSolutions:0};let S=Date.now();for(let O of H)jt({currentAtomTypes:D,restrictionByCS:s,timeout:i,timeStart:S,targets:g,predictions:f,correlations:l,maxSolutions:r,lowerBoundScore:u,possibleAssignmentMap:b,diaIDPeerPossibleAssignment:h},y,O,p)}return Wl({store:p,spectra:n,diaIDPeerPossibleAssignment:h,targets:g})}function Wl(e){let{store:n,spectra:t,diaIDPeerPossibleAssignment:s,targets:i}=e,{solutions:o}=n,a={},r=Object.keys(i);for(let m of r){let c=i[m];for(let d in c){let g=c[d];for(let u of g.link){let p=u.signal.id;a[p]||(a[u.signal.id]=qn(p,t))}}}let l=[];for(let m of o.elements){let c=structuredClone(t),{assignment:d,score:g}=m,u=Object.keys(d);for(let p of u){let C=i[p],y=d[p];for(let f=0;f<y.length;f++){let b=y[f];if(b==="*"||!b)continue;let h=C[b],D=s[p][f];for(let H of h.link){let{spectrumIndex:S,elementIndex:O,signalIndex:x}=a[H.signal.id],v=c[S];if(G(v)){let{ranges:P}=v,F=P[O].signals[x];if(F.diaIDs||(F.diaIDs=[]),F.diaIDs.includes(D))continue;F.diaIDs.push(D)}else{let P=H.axis,M=v.zones[O].signals[x];if(M[P].diaIDs||(M[P].diaIDs=[]),M[P].diaIDs?.includes(D))continue;M[P].diaIDs?.push(D)}}}}l.push({score:g,assignment:c})}return l}function Zl(e,n,t){return e.nSolutions>0?e.solutions.elements.map(s=>{let i=s.assignment;for(let o of t)i[o]=Un(n[o].nSources);return i}):Ul(n,t)}function Ul(e,n){let t={},s=Object.keys(e);for(let i of s){let o=n.includes(i)?null:"*";t[i]=Un(e[i].nSources,o)}return[t]}function Un(e,n=null){let t=new Array(e);for(let s=0;s<e;s++)t[s]=n;return t}async function Vl(e){let{molecule:n,predictedSignals:t,options:s,atomType:i}=e;if(t)return t;let{spectra:o}=await W(n,{predictOptions:s});return o[i==="C"?"carbon":"proton"]?.joinedSignals||[]}function Vn(e=[]){let n=structuredClone(e),t=[];for(let s of n){if(!("info"in s))throw new Error("each spectrum should contain info properties with nucleus information");if(G(s)){let{info:i,id:o}=s,a=Te(s.ranges);t.push({id:o,info:i,ranges:a})}else{let{info:i,id:o}=s,a=Te(s.zones);t.push({id:o,info:i,zones:a})}}return t}function Gl(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 Te(e){for(let n of e){n.id||(n.id=crypto.randomUUID());for(let t of n.signals||[])t.id||(t.id=crypto.randomUUID())}return Gl(e),e}import{buildCorrelationData as $l}from"nmr-correlation";function Gn(e=[]){let n=structuredClone(e),t=[];for(let s of n)if(G(s)){let{id:i,info:o}=s,a=Jl({id:i,info:o,ranges:s.ranges});t.push({id:i,info:o,ranges:{values:a}})}else{let{id:i,info:o}=s;t.push({id:i,info:o,zones:{values:s.zones}})}return t}function Jl(e){if(e.info.nucleus!=="1H")return e.ranges;let n=e.ranges.reduce((t,s)=>t+(s.integration??0),0);for(let t of e.ranges)if(t.integration&&(t.integration*=100/n,t.signals)){let s=t.signals.reduce((i,o)=>i+(o.integration??0),0);for(let i of t.signals)i.integration?i.integration*=t.integration/s:i.integration=t.integration}return e.ranges}function Jn(e,n){let{H:t=[]}=e,s=0;for(let i of t){let o=n[i];s+=Number(o.link[0].signal.integration)}return s}function $n(e,n={}){let{tolerance:t={C:.25,H:.05}}=n,s=Gn(e),o=$l(s,{tolerance:t}).values.map(r=>({...r,integration:0})),a={H:{},C:{}};for(let r of o){if(r.pseudo)continue;let{id:l,atomType:m}=r;(m==="H"||m==="C")&&(a[m][l]=r,m==="H"?a[m][l].integration=r.link[0].signal.integration||0:a[m][l].integration=Jn(r.attachment,o),a[m][l]=r)}return{targets:a,correlations:o}}function _l(e,n=[]){let t=Kl(e),{hasHSQC:s,types:i}=t;if(n.length>0)return{assignmentOrder:n,experimentTypes:t};let o=[];return s?o.push(["C"],["H"]):o.push(i.filter(a=>a==="H"||a==="C")),{assignmentOrder:o,experimentTypes:t}}var _n=_l;function Kl(e){let n=new Set;for(let t of e)for(let s of t.link){let i=s.experimentType;i==="1d"&&(i=s.atomType[0].toUpperCase()),n.add(i)}return{types:Array.from(n),hasProton:n.has("H"),hasCarbon:n.has("C"),hasHSQC:n.has("hsqc")}}async function FC(e,n={}){let{restrictionByCS:t={},justAssign:s,minScore:i=.01,maxSolutions:o=10,nbAllowedUnAssigned:a,timeout:r=6e3,predictionOptions:l={},predictions:m={},correlation:c={}}=n,{tolerance:d={H:.2,C:1},useChemicalShiftScore:g=!1,chemicalShiftRestriction:u=!0}=t,p=e.molecule;if(!p)throw new Error("It is needed a molecule to assign");p.addImplicitHydrogens(),Ql(p);let C=Vn(e.spectra),{targets:y,correlations:f}=$n(C,c),{assignmentOrder:b}=_n(f,s);return await Zn({restrictionByCS:{tolerance:d,useChemicalShiftScore:g,chemicalShiftRestriction:u},spectra:C,molecule:p,timeout:r,minScore:i,maxSolutions:o,assignmentOrder:b,nbAllowedUnAssigned:a,correlations:f,targets:y,predictionOptions:l,predictions:m})}var em={unspecified:"Unspecified",unknown:"Unknown",signal:"Signal",residualSolvent:"Residual solvent",reference:"Reference",nmrSolvent:"NMR Solvent",impurity:"Impurity",standard:"Standard",artifact:"Artifact",p1:"Product 1",p2:"Product 2",p3:"Product 3"};function tm(e){return typeof e=="string"&&em[e]!==void 0}function ee(e){return e===void 0?"signal":tm(e)?e:"unspecified"}var Ee=new Set(["signal"]);var Kn=K.toSorted((e,n)=>e.multiplicity===null&&n.multiplicity===null?0:e.multiplicity===null?1:n.multiplicity===null?-1:e.multiplicity-n.multiplicity),Mt=Kn.map(e=>e.value),ze=Kn.map(e=>e.acs||e.value);import{Molecule as nm}from"openchemlib";import{TopicMolecule as sm}from"openchemlib-utils";function Se(e,n,t){let{name:s}=e,i=t[s],{idCode:o}=n[i];if(i===void 0)throw new Error("atom map does not exists");return{...e,idCode:o,atom:i}}function Qn(e,n,t){let s=[];for(let i of e){let{from:o,to:a}=i;s.push({...i,from:o.map(r=>Se(r,n,t)),to:a.map(r=>Se(r,n,t))})}return s}function es(e,n,t){let s=[];for(let i of e){let{atoms:o}=i;s.push({...i,atoms:o.map(a=>Se(a,n,t))})}return s}function ns(e,n){let t=[],s=Rt(n),i=n[0].nucleusType.atomicNumber;for(let o of e){let a=Rt(o.from),r=ts(s,a),m=o[r?"to":"from"],c=r?a:Rt(o.to),{nucleusType:{atomicNumber:d},idCode:g}=m[0];!ts(s,c)||d!==i||t.push({coupling:o.value,atoms:m.map(u=>u.atom),diaIDs:[g]})}return t}function ts(e,n){for(let t of e)if(n.has(t))return!0;return!1}function Rt(e){let n=e.filter(t=>t.shift!==null).map(t=>t.shift);return new Set(n)}function ss(e,n,t){let s=new Set,i=[];for(let o of e){let{name:a}=o,r=n[a],{idCode:l}=t[r];if(!r)throw new Error("atom mapping does not exists");s.add(l),i.push(r)}return{diaIDs:Array.from(s),atoms:i}}function is(e){let n=[];for(let t of e){let{atoms:s=[],...i}=t;if(s.length>1)for(let o of s)n.push({...i,atoms:[o]});else n.push(t)}return n}function os(e){let n=[];for(let t of e){let s=is(t.js);for(let i of t.atoms){let o={...t,atoms:[i],nbAtoms:1,js:s};n.push(o)}}return n}function as(e,n){let{atomicNumber:t=1,atomMap:s,molfile:i}=n,o=[],a=nm.fromMolfile(i),l=new sm(a).diaIDsAndInfo,m=Qn(e.couplings,l,s),c=es(e.shifts,l,s);for(let d of c){let{atoms:g,value:u}=d;if(!g.some(C=>C.nucleusType.atomicNumber===t))continue;let p={delta:u,nbAtoms:g.length,...ss(g,s,l),js:ns(m,g)};o.push(p)}return os(o)}function rs(e){return{molarFraction:{value:e.v,low:e.vl,high:e.vh},fieldStrength:e.f,baseItensity:e.bi,intensityLimit:e.il,spinSystemFlags:e.sf,spinSystemType:um(e.sst),analysisType:e.at,inchiKey:e.ik,populations:im(e.p),lineShapes:dm(e.l),shiftGroups:cm(e.sg),shifts:om(e.s),couplingGroups:gm(e.cg),couplings:am(e.c),atoms:rm(e.a),bonds:lm(e.b)}}function im(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,population:{value:t.v,low:t.vl,high:t.vh},spinSystemFlags:t.sf});return n}function om(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,shiftGroup:t.sg});return n}function am(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,couplingGroup:t.cg,shifts:{from:t.s[0],to:t.s[1]}});return n}function rm(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,nucleusType:fm(t.nc),cipRank:{canonical:t.crcan,rd:t.crrd,nmr:t.crnmr},ordinal:t.o,stereochemistryFlags:t.rs,spinSystemFlags:t.sf,formalcharge:t.fc,partialCharge:t.c,coordinates2D:t.c2d,coordinates3D:t.c3d,parent2D:t.p2d,shift:t.s});return n}function lm(e){let n=[];for(let t of e)n.push({id:t.id,bondType:mm(t.b),stereochemistryFlags:t.rs,spinSystemFlags:t.sf,atoms:t.a});return n}function mm(e){switch(e){case 0:return"NONE";case 1:return"SINGLE";case 2:return"DOUBLE";case 3:return"TRIPLE";case 4:return"CONJUGATED";case 5:return"SINGLE_UP";case 6:return"SINGLE_DOWN";default:throw new Error(`Unknown bond type: ${e}`)}}function cm(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,shift:{value:t.v,low:t.vl,high:t.vh},spin2:t.s,spinCount:t.c,exchangeable:t.ex,spinSystemFlags:t.sf,gamma:t.g,iterationWeight:t.iw,response:{value:t.rs.v,low:t.rs.vl,high:t.rs.vh,sf:t.rs.sf},population:t.p,lineShape:t.l});return n}function gm(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.parentID,name:t.name,remarks:t.remarks,coupling:{value:t.v,low:t.vl,high:t.vh},spinSystemFlags:t.sf,couplingType:t.t});return n}function dm(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,spinSystemFlags:t.sf,lineWidth:{value:t.l.v,low:t.l.low,high:t.l.high},gaussian:{value:t.g.v,low:t.g.low,high:t.g.high}});return n}function um(e){switch(e){case 0:return"NONE";case 1:return"SOLUTE";case 2:return"SOLVENT";case 4:return"IMPURITY";case 8:return"REFERENCE";case 16:return"CALIBRANT";case 32:return"ERROR_MESSAGE";default:throw new Error(`Unexpected spinSystemType: ${e}`)}}function fm(e){return{atomicNumber:(e&65024)>>9,isotope:e&511}}function ls(e,n){let{logger:t}=n;t.debug("Parsing CT json results");let s=rs(e),i=pm(s),o=Cm(s);return{...s,shifts:i,couplings:o}}function pm(e){let n=e.shifts,t=ym(e),s=ms(e),i=[];for(let o of n){let a=t[o.shiftGroup];if(!a)throw new Error(`Shift group ${o.shiftGroup} not found`);let r=s[o.id];if(!r)throw new Error(`Atom not found: ${o.id}`);i.push({atoms:r,value:a.shift.value})}return i}function Cm(e){let n=e.couplings,t=bm(e.couplingGroups),s=ms(e),i=[];for(let o of n){let a=t[o.couplingGroup];if(!a)throw new Error(`Coupling group ${o.couplingGroup} not found`);let r=s[o.shifts.from];if(!r)throw new Error(`Atom not found: ${o.shifts.from}`);let l=s[o.shifts.to];if(!l)throw new Error(`Atom not found: ${o.shifts.to}`);i.push({from:r,to:l,value:a.coupling.value})}return i}function ms(e){let n={};for(let t of e.atoms){if(!t.shift)continue;let s=t.shift;n[s]||(n[s]=[]),n[s].push(t)}return n}function ym(e){let n={};for(let t of e.shiftGroups)n[t.id]=t;return n}function bm(e){let n={};for(let t of e)n[t.id]=t;return n}function cs(e){let n={};for(let t of e)n[t.name]=t.ordinal;return n}function s5(e,n,t){let s=ls(e,{logger:console}),i=cs(s.atoms),o=as(s,{atomMap:i,molfile:n,...t});return{...s,signals:o}}var o5=[{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 ae=[];for(let{label:e,value:n,names:t}of K)ae.push(e,n,...t);ae.sort((e,n)=>n.length-e.length);ae=ae.map(e=>String.raw`(broad|br)?\.?\s?${e}\s?(broad|br)?\.?\s*`);var hm=new RegExp(ae.join("|"),"g"),Dm=new RegExp(`^(${ae.join("|")})*$`),gs=/(?:broad|br)\.?/;function re(e){if(!Dm.exec(e))return[];if(/^\s*$/.exec(e))return[];let n=e.match(hm);if(!n)return[];let t=[];for(let s of n){let i=gs.test(s),o=s.replace(gs,"").replaceAll(".","").trim();for(let a of K)if(o===a.label||o===a.value||a.names.includes(o)){t.push({...a,match:s.trim(),isBroad:i});break}}return t}function Be(e,n={}){let{nucleus:t="1H",frequency:s=400}=n,{tolerance:i=Hm(t)/s}=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/s}else r==="m"?o=16/s:(r==="b"||r==="br s")&&(o=7/s);return o=i+o/2,{from:e.delta-o,to:e.delta+o}}function Hm(e){switch(e.toUpperCase()){case"1H":return 1.5;case"13C":return 3;default:return 2}}function Xe(e){let n=/ *(?<before>[^(]*?) *\( *(?<inside>.*?) *\) *(?<after>.*?) */.exec(e);return n?n.groups:{before:e,inside:"",after:""}}function Le(e,n={}){let{nucleus:t,frequency:s,logger:i}=n,o=Xe(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(/ *, */),d={delta:Number.NaN,js:[]},g={from:l,to:m,signals:[d]},u=c.filter(f=>f.match(/^[0-9]+\s*H$/));u.length===1&&(g.integration=Number(u[0].replace("H","")));let p=c.filter(f=>f.match(/^([br ]*)\.*\s*[a-zA-Z]+\.*$/));if(p.length===1){let f=p[0];f==="m"?r?(d.delta=(l+m)/2,d.multiplicity=f):(d.delta=l,d.multiplicity=f):r||(d.delta=l,d.multiplicity=f)}else r?(d.delta=(l+m)/2,d.multiplicity="s"):(d.delta=l,d.multiplicity="s");let C=c.filter(f=>f.match(/(Hz|J|^[0-9.]+$)/)).map(f=>Number(f.replace(/J[0-9.]*\s*=/,"J =").replaceAll(/[^0-9.]/g,""))),y=re(d.multiplicity||"");if(y.length===C.length)for(let f=0;f<y.length;f++)d.js?d.js.push({coupling:C[f],multiplicity:y[f].value}):i.error(`A range has not couplings: ${e}`);if(g.from===g.to&&(g={...g,...Be(d,{nucleus:t,frequency:s})}),Number.isNaN(g.from)||Number.isNaN(g.to)){i.error(`A range could not be parsed: ${e}`);return}return g}async function y5(e="https://docs.google.com/spreadsheets/d/1uwyq_L38PMRWCcT4If_EhPbHKyY3q_2tpjV8vr5_zh0/edit?usp=sharing",n={}){let{format:t="tsv"}=n;e.includes("google.com")&&(e=`https://googledocs.cheminfo.org/spreadsheets/d/${xm(e)}/export?format=tsv`);let s,i=await fetch(e);switch(t){case"tsv":s=Om(await i.text());break;case"json":s=await i.json();break;default:throw new Error("unknown database format")}let o=[];for(let a of s.data){let r={id:crypto.randomUUID(),smiles:"",solvent:"",nucleus:"",jcampURL:"",names:[],meta:{},ranges:[]};for(let l=0;l<a.length;l++)switch(s.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[s.labels[l]]=a[l]);break;case"signal":{let m=Le(a[l]);m&&r.ranges.push(m);break}default:throw new Error(`Unknown column kind: ${s.kinds[l]}`)}o.push(r)}return o}function xm(e){return e.replace(/.*\/(?<uuid>[^/]{20,50}).*/,"$<uuid>")}function Om(e){let n=e.split(/\r?\n/).filter(o=>!/^\s*$/.exec(o)).map(o=>o.split("	").map(a=>a.trim())),t=n[0],s=n[1],i=n.slice(2);return{labels:t,kinds:s,data:i}}var ds=[{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"}];function wt(e,n){let{x:t,re:s,im:i}=e,o=se({shapes:n,windowOptions:{dw:t[1]-t[0],length:s.length}}),a=z(s,{windowData:o}),r=z(i,{windowData:o});return{x:t,re:a,im:r}}var Sm={updateXDomain:!0,updateYDomain:!1},vm={exponential:{apply:!0,options:{lineBroadening:.3}},sineBell:{apply:!1,options:{offset:0}},sineSquare:{apply:!1,options:{offset:0}},traf:{apply:!1,options:{lineBroadening:.3}},gaussian:{apply:!1,options:{lineBroadening:.3,lineBroadeningCenter:0}}};function Pm(e,n){if(!us(e))throw new Error("apodization not applicable on this data");let{x:t,re:s,im:i}=e.data,o=wt({x:t,re:s,im:i},n);e.data={...e.data,...o}}function us(e){return!!(e.info.isComplex&&e.info.isFid)}function Fm(e,n){return{once:!0,reduce:n}}var fs={name:"apodization",label:"Apodization / Window functions",domainUpdateRules:Sm,apply:Pm,reduce:Fm,isApplicable:us};import{xSequentialFillFromStep as Nm}from"ml-spectra-processing";import{xEnsureFloat64 as Os,xMaxValue as wm}from"ml-spectra-processing";import{matrixCreateEmpty as ps}from"ml-spectra-processing";function J(e,n){let t=ps({nbRows:e,nbColumns:n}),s=ps({nbRows:e,nbColumns:n});return{re:t,im:s}}function At(e,n){let t=e.re.length,s=n.re[0].length,i=n.re.length,o=J(t,s);for(let a=0;a<t;a++)for(let r=0;r<s;r++)for(let l=0;l<i;l++){let m=e.re[a][l]*n.re[l][r],c=e.im[a][l]*n.im[l][r],d=e.re[a][l]*n.im[l][r],g=e.im[a][l]*n.re[l][r];o.re[a][r]+=m-c,o.im[a][r]+=d+g}return o}function hs(e){let n=e.re.length,t=e.re[0].length,s=n>=t,i=Ds(e),o=Mm(i),a=s?At(o,i):At(i,o),{eigenvalues:r,eigenvectors:l}=jm(a,Math.min(n,t)),m=r.map(h=>Math.sqrt(Math.max(0,h))),[c,d]=s?[l,[n,t]]:[l,[t,n]],[g,u]=d,p=J(g,u),[C,y]=s?[p,c]:[c,p];for(let h=0;h<d[1];h++)if(!(m[h]<1e-6))for(let D=0;D<d[0];D++){let H=0,S=0;for(let O=0;O<(s?t:n);O++){let x=s?i:o,v=x.re[D][O]*c.re[O][h],P=x.im[D][O]*c.im[O][h],M=x.re[D][O]*c.im[O][h],F=x.im[D][O]*c.re[O][h];H+=v-P,S+=M+F}p.re[D][h]=H/m[h],p.im[D][h]=S/m[h]}let f=bs(C,n,Math.min(n,t)),b=bs(y,t,Math.min(n,t));return{U:f,V:b,svals:m}}function jm(e,n,t=100,s=1e-10){let i=e.re.length,o=Rm(e),a=new Float64Array(n),r=J(i,n),l=Ds(e);for(let g=0;g<n;g++){let u=Nt(i);for(let f=0;f<i;f++)u.re[f]=Math.random()-.5,u.im[f]=o?0:Math.random()-.5;let p=Cs(u);u=ys(u,1/p);let C=!1;for(let f=0;f<t;f++){let b=Nt(i);for(let H=0;H<i;H++)for(let S=0;S<i;S++)b.re[H]+=l.re[H][S]*u.re[S]-l.im[H][S]*u.im[S],b.im[H]+=l.re[H][S]*u.im[S]+l.im[H][S]*u.re[S];if(p=Cs(b),p<s){C=!0;break}let h=ys(b,1/p),D=!0;for(let H=0;H<i;H++){let S=u.re[H]-h.re[H],O=u.im[H]-h.im[H];if(Math.hypot(S,O)>s){D=!1;break}}if(u=h,D)break}let y=0;for(let f=0;f<i;f++)for(let b=0;b<i;b++){let h=u.re[f],D=-u.im[f],H=h*l.re[f][b]-D*l.im[f][b],S=h*l.im[f][b]+D*l.re[f][b];y+=H*u.re[b]-S*u.im[b]}a[g]=y;for(let f=0;f<i;f++)r.re[f][g]=u.re[f],r.im[f][g]=u.im[f];if(C)break;for(let f=0;f<i;f++)for(let b=0;b<i;b++){let h=u.re[f]*u.re[b]+u.im[f]*u.im[b],D=-u.re[f]*u.im[b]+u.im[f]*u.re[b],H=h*a[g],S=D*a[g];l.re[f][b]-=H,l.im[f][b]-=S}}let m=Array.from({length:n},(g,u)=>u);m.sort((g,u)=>Math.abs(a[u])-Math.abs(a[g]));let c=m.map(g=>a[g]),d=J(i,n);for(let g=0;g<i;g++)for(let u=0;u<n;u++)Math.abs(c[u])<1e-10?(d.re[g][u]=0,d.im[g][u]=0):(d.re[g][u]=r.re[g][m[u]],d.im[g][u]=r.im[g][m[u]]);return{eigenvalues:c,eigenvectors:d}}function Cs(e){let n=0;for(let t=0;t<e.re.length;t++)n+=e.re[t]*e.re[t]+e.im[t]*e.im[t];return Math.sqrt(n)}function ys(e,n){let t=Nt(e.re.length);for(let s=0;s<e.re.length;s++)t.re[s]=e.re[s]*n,t.im[s]=e.im[s]*n;return t}function bs(e,n,t){let s=J(n,t),i=Math.min(n,e.re.length),o=Math.min(t,e.re[0].length);for(let a=0;a<i;a++)for(let r=0;r<o;r++)s.re[a][r]=e.re[a][r],s.im[a][r]=e.im[a][r];return s}function Mm(e){let n=e.re.length,t=e.re[0].length,s=J(t,n);for(let i=0;i<n;i++)for(let o=0;o<t;o++)s.re[o][i]=e.re[i][o],s.im[o][i]=-e.im[i][o];return s}function Rm(e,n=1e-10){for(let t of e.im)for(let s of t)if(Math.abs(s)>n)return!1;return!0}function Ds(e){let{re:n,im:t}=e;return{re:n.map(s=>s.slice()),im:t.map(s=>s.slice())}}function Nt(e){return{re:new Float64Array(e),im:new Float64Array(e)}}import{matrixCreateEmpty as Hs}from"ml-spectra-processing";function xs(e,n){let{nbCoefficients:t,nbInputs:s,nbPoints:i}=n,o={nbRows:s,nbColumns:t,ArrayConstructor:Float64Array},a=Hs(o),r=Hs(o);for(let l=0;l<s;l++){let m=l+i+1;a[l].set(e.re.subarray(m,m+t)),r[l].set(e.im.subarray(m,m+t))}return{re:a,im:r}}function le(e,n){let t=Os(e.re),s=Os(e.im),{nbCoefficients:i,nbPoints:o,nbInputs:a=t.length/2}=n,r=Math.abs(o),l=o<0?r:0,m=2*Math.ceil((a+r+i)/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(m),d=new Float64Array(m);for(let f=0;f<m-l;f++)c[f+l]=t[f],d[f+l]=s[f];let g=xs({re:c,im:d},{nbCoefficients:i,nbInputs:a,nbPoints:r}),u={re:c.subarray(r,r+a),im:d.subarray(r,r+a)},p=Am(g,u);for(let f=0;f<r;f++){let b=0,h=0;for(let D=0;D<p.re.length;D++){let H=p.re[D]*c[D+r-f],S=p.im[D]*d[D+r-f],O=p.re[D]*d[D+r-f],x=p.im[D]*c[D+r-f];b+=H-S,h+=O+x}c[r-f-1]=b,d[r-f-1]=h}let C=new Float64Array(t.length),y=new Float64Array(s.length);return C.set(c.subarray(0,r),0),y.set(d.subarray(0,r),0),o<0?(C.set(t.slice(0,t.length-r),r),y.set(s.slice(0,t.length-r),r)):(C.set(t.slice(o),r),y.set(s.slice(o),r)),{re:C,im:y}}function Am(e,n){let{U:t,V:s,svals:i}=hs(e),o=e.re.length,a=e.re[0].length,r=i.length,l=wm(i)*1e-7,m={re:new Float64Array(a),im:new Float64Array(a)};for(let c=0;c<a;c++){let d=0,g=0;for(let u=0;u<r;u++)if(i[u]>l){let p=0,C=0;for(let D=0;D<o;D++){let H=t.re[D][u]*n.re[D],S=-t.im[D][u]*n.im[D],O=t.re[D][u]*n.im[D],x=-t.im[D][u]*n.re[D];p+=H-S,C+=O+x}let y=p/i[u],f=C/i[u],b=s.re[c][u],h=s.im[c][u];d+=b*y-h*f,g+=b*f+h*y}m.re[c]=d,m.im[c]=g}return m}var km={updateXDomain:!0,updateYDomain:!0};function Im(e,n={}){if(!Ss(e))throw new Error("Digital Filter is not applicable on this data");let{info:t,data:{re:s,im:i}}=e,{lpNumberOfCoefficients:o=0,tdOff:a=0}=t,{nbCoefficients:r=o,nbPoints:l=a/2,nbInputs:m=Math.floor(s.length/2-r-l)}=n,{re:c,im:d}=le({re:s,im:i},{nbCoefficients:r,nbInputs:m,nbPoints:l}),g=e.filters.find(p=>p.name==="backwardLinearPrediction");g&&(g.value={nbCoefficients:r,nbPoints:l,nbInputs:m});let u=e.data.x;Object.assign(e.data,{re:c,im:d,x:l<0?Nm({from:0,size:c.length,step:u[1]-u[0]}):u})}function Ss(e){return!!(e.info.isComplex&&e.info.isFid)}function Tm(e,n){return{once:!0,reduce:n}}var vs={name:"backwardLinearPrediction",label:"Backward Linear Prediction Filter",domainUpdateRules:km,apply:Im,reduce:Tm,isApplicable:Ss};import{xEnsureFloat64 as lc}from"ml-spectra-processing";import Em from"ml-airpls";import{xEnsureFloat64 as zm,xFindClosestIndex as Bm}from"ml-spectra-processing";function Ps(e,n){let{lambda:t=50,anchors:s=[],maxIterations:i,tolerance:o,autoDownsample:a=!0}=n,r=Array.from(new Float64Array(e.x.length));if(s.length>0)for(let m of s){let c=Bm(e.x,m);r[c]=1}let{baseline:l}=Em(e.x,e.y,{maxIterations:i,lambda:t,tolerance:o,controlPoints:r,autoDownsample:a});return zm(l)}import{CholeskyDecomposition as Wm,Matrix as kt}from"ml-matrix";import{calculateAdaptiveWeights as Zm,xFindClosestIndex as Um,xMultiply as Vm,xSequentialFillFromStep as Gm}from"ml-spectra-processing";function Fs(e,n,t){if(n===0)return 1;if(e===0||n>e)return 0;if(n>e-n&&(n=e-n),!t)return Xm(e,n);if(t[n]>0)return t[n];let s=1,i=e;for(let o=1;o<=n;o++){if(t[o]>0){i--,s=t[o];continue}s*=i--,s/=o,t[o]=s}return s}function Xm(e,n){let t=1,s=e;for(let i=1;i<=n;i++)t*=s--,t/=i;return t}import{xyMedianYAtXs as Lm}from"ml-spectra-processing";function $(e,n,t={}){let{windowSize:s=Math.max(1,Math.floor(e.y.length/100))}=t;return Lm(e,n,{windowSize:s})}import{Matrix as qm}from"ml-matrix";function js(e){let n=e.rows,t=e.columns,s=new qm(n,n);for(let i=0;i<n;i++)for(let o=0;o<n;o++){let a=0;for(let r=0;r<t;r++)a+=e.get(o,r)*e.get(i,r);s.set(o,i,a)}return s}import{matrixCreateEmpty as Ym}from"ml-spectra-processing";function Ms(e,n){let t=e.rows,s=e.columns,i=n.columns;if(n.rows!==t)throw new Error("Matrix dimensions are incompatible for multiplication");let o=Ym({nbRows:i,nbColumns:s});for(let a=0;a<s;a++)for(let r=0;r<i;r++){let l=0;for(let m=0;m<t;m++)l+=e.get(m,a)*n.get(m,r);o[r][a]=l}return o}function Rs(e,n,t={}){let{maxIterations:s=100,tolerance:i=1e-6,factorStd:o=3,learningRate:a=.3}=t,{y:r}=e,{anchors:l,weights:m,controlPoints:c}=Km(e,t.anchors,t.medianWindow),d=r.slice(),g=new Float64Array(r.length),u=0,p=1/0,{logger:C}=t,y=Math.max(1,r.length-1);for(let h=0;h<l.x.length;h++)l.x[h]/=y;let{binomialCoefficients:f,bernsteinMatrix:b}=Jm(r,n);for(;u<s&&p>i;){let h=$m(l,{binomialCoefficients:f,degree:n,weights:m,logger:C});if(!h)return d;let H=Ms(b,h)[0];Zm(r,H,m,{controlPoints:c,learningRate:a,factorStd:o}),p=_m(H,g,r.length),g.set(H),d=H,u++}return d}function Jm(e,n){let t=e.length,s=n,i=Math.max(1,t-1),o=new Float64Array(t);for(let l=0;l<t;l++)o[l]=l/i;let a=new Float64Array(s+1);for(let l=0;l<s+1;l++)a[l]=Fs(s,l);let r=new kt(s+1,t);for(let l=0;l<t;l++)for(let m=0;m<=s;m++){let c=a[m]*o[l]**m*(1-o[l])**(s-m);r.set(m,l,c)}return{binomialCoefficients:a,bernsteinMatrix:r}}function $m(e,n){let{degree:t,weights:s,binomialCoefficients:i}=n;if(t<0)throw new Error("Degree must be non-negative.");let{x:o,y:a}=e;if(a.length===0)return;let r=a.length,l=t,m=new kt(l+1,r);for(let c=0;c<r;c++)for(let d=0;d<=l;d++){let g=i[d]*o[c]**d*(1-o[c])**(l-d);m.set(d,c,s[c]*g)}try{let c=new Wm(js(m));if(!c.isPositiveDefinite())throw new Error("Matrix is not positive definite");let d=m.columns,g=Vm(a,s),u=kt.from1DArray(d,1,g);return c.solve(m.mmul(u))}catch(c){n.logger&&n.logger.error(c);return}}function _m(e,n,t){let s=0;for(let i=0;i<t;i++)s+=(e[i]-n[i])**2;return Math.sqrt(s/t)}function Km(e,n,t){let s=e.y.length;if(n&&n.length>2){let a=$(e,n,{windowSize:t}),r=new Float64Array(a.y.length).fill(1),l=new Float64Array(a.y.length).fill(1),{x:m,y:c}=a;return{controlPoints:r,weights:l,anchors:{x:Qm(m,e.x),y:c}}}let i=new Float64Array(s).fill(0),o=new Float64Array(s).fill(1);return{anchors:{...e,x:Gm({from:0,step:1,size:s})},weights:o,controlPoints:i}}function Qm(e,n){let t=new Float64Array(e.length);for(let s=0;s<e.length;s++)t[s]=Um(n,e[s]);return t}import{xEnsureFloat64 as qe}from"ml-spectra-processing";function ws(e,n={}){let{y:t}=e,s=t.length,{anchors:i=[],noiseThreshold:o=1,maxIterations:a=10,tolerance:r=1e-6,noisePercentile:l=10,medianWindow:m=Math.max(1,Math.floor(e.y.length/100))}=n,c=n.noiseLevel??sc(t,l),d=o*c,g,u;if(i.length>2){g=qe(i);let y=$(e,g,{windowSize:m});u=qe(y.y)}else g=qe(e.x),u=qe(e.y);let p=new Float64Array(s),C=g.length;for(let y=0;y<a;y++){let f=ec(g,u),b=nc(f,e.x),h=0;for(let H=0;H<s;H++){let S=b[H]-p[H];h+=S*S}if(p=b,h=Math.sqrt(h/s),y>0&&h<r*c)break;let D=0;for(let H=0;H<C;H++){let S=tc(f,g[H]);u[H]>S+d&&(u[H]=S,D++)}if(D===0&&y>0)break}return p}function ec(e,n){let t=e.length;if(t<2)throw new Error("Need at least 2 knots.");if(t!==n.length)throw new Error("xs and ys must be the same length.");let s=Array.from({length:t},(f,b)=>b).toSorted((f,b)=>e[f]-e[b]),i=s.map(f=>e[f]),o=s.map(f=>n[f]),a=t-1,r=new Float64Array(a);for(let f=0;f<a;f++)r[f]=i[f+1]-i[f];let l=new Float64Array(t);for(let f=1;f<a;f++)l[f]=3/r[f]*(o[f+1]-o[f])-3/r[f-1]*(o[f]-o[f-1]);let m=new Float64Array(t),c=new Float64Array(t),d=new Float64Array(t);m[0]=1;for(let f=1;f<a;f++)m[f]=2*(i[f+1]-i[f-1])-r[f-1]*c[f-1],c[f]=r[f]/m[f],d[f]=(l[f]-r[f-1]*d[f-1])/m[f];m[a]=1;let g=new Float64Array(t);for(let f=a-1;f>=0;f--)g[f]=d[f]-c[f]*g[f+1];let u=[],p=[],C=[],y=[];for(let f=0;f<a;f++)u.push(o[f]),p.push((o[f+1]-o[f])/r[f]-r[f]*(g[f+1]+2*g[f])/3),C.push(g[f]),y.push((g[f+1]-g[f])/(3*r[f]));return{xs:i,a:u,b:p,c:C,d:y}}function tc(e,n){let{xs:t,a:s,b:i,c:o,d:a}=e,r=t.length-1,l=0,m=r-1;for(;l<m;){let g=l+m+1>>1;t[g]<=n?l=g:m=g-1}let c=Math.min(l,r-1),d=n-t[c];return s[c]+d*(i[c]+d*(o[c]+d*a[c]))}function nc(e,n){let{xs:t,a:s,b:i,c:o,d:a}=e,r=t.length-1,l=new Float64Array(n.length),m=0;for(let c=0;c<n.length;c++){let d=n[c];for(;m<r-1&&t[m+1]<=d;)m++;let g=d-t[m];l[c]=s[m]+g*(i[m]+g*(o[m]+g*a[m]))}return l}function sc(e,n){let t=e.length,s=new Float64Array(t-1);for(let o=0;o<t-1;o++)s[o]=Math.abs(e[o+1]-e[o]);s.toSorted();let i=Math.max(0,Math.floor((t-1)*n/100)-1);return Math.max(s[i],1e-12)}import{PolynomialRegression as ic}from"ml-regression-polynomial";import{xyEquallySpaced as oc}from"ml-spectra-processing";function As({x:e,y:n},t){let{degree:s,anchors:i=[]}=t,o={x:structuredClone(i),y:[]};if(o.x.length<2){let r=oc({x:e,y:n},{numberOfPoints:4096});o.x=r.x,o.y=r.y}else{let{y:r}=$({x:e,y:n},o.x);o.y=r}return new ic(o.x,o.y,s,{interceptAtZero:!1}).predict(e)}import{xFindClosestIndex as ac,xWhittakerSmoother as rc}from"ml-spectra-processing";function Ns(e,n={}){let{anchors:t=[],lambda:s=2e3,maxIterations:i=20,tolerance:o=.001,learningRate:a=.2}=n,r=new Float64Array(e.x.length);if(t.length>0)for(let m of t){let c=ac(e.x,m);r[c]=1}return rc(e.y,{lambda:s,maxIterations:i,learningRate:a,tolerance:o,controlPoints:r})}function ks({x:e,y:n},t){let{algorithm:s}=t;switch(s){case"airpls":return Ps({x:e,y:n},t);case"polynomial":return As({x:e,y:n},t);case"whittaker":return Ns({x:e,y:n},t);case"bernstein":{let{degree:i}=t,o=Rs({x:e,y:n},i,t);return lc(o)}case"cubic":return ws({x:e,y:n},t);default:throw new Error(`baselineCorrection: algorithm unknown: ${t.algorithm}`)}}var mc={updateXDomain:!1,updateYDomain:!1};function cc(e,n){if(!Is(e))throw new Error("Baseline correction not applicable on this data");let{x:t,re:s}=e.data,i=ks({x:t,y:s},n),o=new Float64Array(t.length);for(let a=0;a<s.length;a++)o[a]=s[a]-i[a];Object.assign(e.data,{re:o})}function Is(e){return!e.info.isFid}function gc(e,n){return{once:!0,reduce:n}}var Ts={name:"baselineCorrection",label:"Baseline correction",domainUpdateRules:mc,apply:cc,reduce:gc,isApplicable:Is};var dc={updateXDomain:!0,updateYDomain:!0};function uc(e,n){if(!Es(e))throw new Error("Digital filter is not applicable on this data");let{digitalFilterValue:t}=n,s=new Float64Array(e.data.re),i=new Float64Array(e.data.im),o=new Float64Array(s.length),a=new Float64Array(i.length),r=Math.floor(t);o.set(s.slice(r)),a.set(i.slice(r)),e.data.re=o,e.data.im=a}function Es(e){return!!(e.info.isComplex&&e.info.isFid)}function fc(e,n){return{once:!0,reduce:n}}var zs={name:"digitalFilter",label:"Digital Filter",domainUpdateRules:dc,apply:uc,reduce:fc,isApplicable:Es};import{xEnsureFloat64 as It,xyEquallySpaced as Bs}from"ml-spectra-processing";var pc={updateXDomain:!1,updateYDomain:!1};function Cc(e,n={}){if(!Xs(e))throw new Error("Equally spaced is not applicable on this data");let{from:t,to:s,numberOfPoints:i,exclusions:o}=n,{x:a,re:r,im:l}=e.data,m=Bs({x:a,y:r},{from:t,to:s,numberOfPoints:i,exclusions:o});if(e.data.x=It(m.x),e.data.re=It(m.y),l){let c=Bs({x:a,y:r},{from:t,to:s,numberOfPoints:i,exclusions:o});e.data.im=It(c.y)}}function Xs(e){return!!(e.info.isComplex&&!e.info.isFid)}function yc(e,n){return{once:!1,reduce:n}}var Ls={name:"equallySpaced",label:"Equally spaced",domainUpdateRules:pc,apply:Cc,reduce:yc,isApplicable:Xs};import{xySetYValue as qs}from"ml-spectra-processing";var bc={updateXDomain:!1,updateYDomain:!1};function hc(e,n){if(!Ys(e))throw new Error("Exclusion zones filter not applicable on this data");let{x:t,re:s,im:i}=e.data;e.data.re=Float64Array.from(qs({x:t,y:s},{zones:n}).y),e.data.im=i&&Float64Array.from(qs({x:t,y:s},{zones:n}).y)}function Ys(e){return!!e.info.isFt}function Dc(e,n){return{once:!0,reduce:Hc(e.concat(n))}}var Ws={name:"exclusionZones",label:"Exclusion zones",domainUpdateRules:bc,apply:hc,reduce:Dc,isApplicable:Ys};function Hc(e=[],n={}){let{from:t=Number.NEGATIVE_INFINITY,to:s=Number.POSITIVE_INFINITY}=n;t>s&&([t,s]=[s,t]),e=e.map(a=>a.from>a.to?{...a,from:a.to,to:a.from}:{...a}),e.sort((a,r)=>a.from!==r.from?a.from-r.from:a.to-r.to);for(let a of e)t>a.from&&(a.from=t),s<a.to&&(a.to=s);if(e=e.filter(a=>a.from<=a.to),e.length===0)return[];let i=e[0],o=[i];for(let a=1;a<e.length;a++){let r=e[a];r.from<=i.to?i.to<r.to&&(i.to=r.to):(i=r,o.push(i))}return o}import{isPowerOfTwo as Sc,reimFFT as vc,reimPhaseCorrection as Pc,xMean as Us,xMultiply as Fc}from"ml-spectra-processing";var I=Math.PI/180;import{nextPowerOfTwo as xc,xSequentialFillFromStep as Oc}from"ml-spectra-processing";function Zs(e){let{x:n,re:t,im:s}=e.data,i=xc(n.length),o=new Float64Array(i),a=new Float64Array(i);o.set(t.slice(0,i)),a.set(s.slice(0,i));let r=Oc({from:n[0],size:i,step:n[1]-n[0]});e.data={...e.data,re:o,im:a,x:r}}var jc={updateXDomain:!0,updateYDomain:!0};function Mc(e){if(!Vs(e))throw new Error("fft not applicable on this data");Nc(e);let n=e.filters.some(o=>o.name==="digitalFilter"&&o.enabled),{info:{aqMod:t}}=e;t===1&&Ac(e),Sc(e.data.x.length)||Zs(e);let{data:s,info:i}=e;if(Object.assign(s,vc({re:s.re,im:i.reverse?Fc(s.im,-1):s.im},{applyZeroShift:!0})),n){let{digitalFilter:o=0}=i,a=Math.floor(o),r=(o-a)*Math.PI*2,l=a%2?180*I:0;Object.assign(s,Pc(s,l,-r,{reverse:!0}))}e.data.x=wc(e),e.info={...e.info,isFid:!1,isFt:!0}}function Vs(e){return!!(e.info.isComplex&&e.info.isFid)}function Rc(e,n){return{once:!0,reduce:n}}function wc(e){let n=e.info,t=Number(n.baseFrequency),s=Number(n.frequencyOffset),i=Number(n.spectralWidth),o=s/t,a=.5*i,r=e.data.x.length,l=o-a,m=i/(r-1),c=new Float64Array(r);for(let d=0;d<r;d++)c[d]=l,l+=m;return c}function Ac(e){let n=e.data,t=n.re.length,s=new Float64Array(n.re),i=new Float64Array(n.im),o=Us(n.re.slice(t*.75>>0,t)),a=Us(n.im.slice(t*.75>>0,t));for(let r=0;r<t;r++)s[r]-=o,i[r]-=a;return Object.assign(e.data,{re:s,im:i}),e}function Nc(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 Gs={name:"fft",label:"FFT",domainUpdateRules:jc,apply:Mc,reduce:Rc,isApplicable:Vs};import{xSequentialFillFromStep as Tc}from"ml-spectra-processing";import{Matrix as kc,SVD as Ic}from"ml-matrix";function Js(e,n){let{nbCoefficients:t,nbInputs:s,nbPoints:i}=n;if(e.length<s+t+i)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=e.length-i-2,a=[];for(let d=0;d<s;d++){let g=new Float64Array(t);for(let u=0;u<t;u++)g[u]=e[o-d-u];a.push(g)}let r=new Ic(a),l=new Float64Array(s);for(let d=0;d<s;d++)l[d]=e[o-d+1];let m=r.solve(kc.from1DArray(l.length,1,l)).to1DArray(),{output:c=Float64Array.from(e)}=n;for(let d=0;d<i;d++){let g=0;for(let u=0;u<m.length;u++)g+=m[u]*c[o+1+d-u];c[o+d+2]=g}return{output:c,predicted:c.slice(o+2)}}function me(e,n){let{re:t,im:s}=e,{nbCoefficients:i,nbPoints:o,nbInputs:a=t.length}=n,r=Math.abs(o),l=o<0?r:0,m=2*Math.ceil((a+r+i)/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),d=t.length-m+l;for(let p=0;p<m-l;p++)c.set([t[d+p],s[d+p]],2*p);Js(c,{nbInputs:a*2,nbCoefficients:i,nbPoints:r*2,output:c});let g=new Float64Array(t.length+l),u=new Float64Array(l+s.length);o<0?(g.set(t),u.set(s)):(g.set(t.slice(0,t.length-o)),u.set(s.slice(0,s.length-o)));for(let p=0;p<2*r;p+=2)g[g.length-1-(p>>1)]=c[c.length-2-p],u[g.length-1-(p>>1)]=c[c.length-1-p];return{re:g,im:u}}function ce(e,n,t){let s=2*e,i=2*n;if(t===0){if(s<n)return 0;if(n<s&&s<i)return n;if(i<s)return t-n}return n<t?t-n:0}var Ec={updateXDomain:!0,updateYDomain:!0};function zc(e,n={}){if(!$s(e))throw new Error("Digital filter is not applicable on this data");let{info:t,data:{re:s,im:i}}=e,{lpNumberOfCoefficients:o=0,linearPredictionBin:a=0,spectrumSize:r=s.length,numberOfPoints:l=s.length}=t,{nbPoints:m=ce(r,l,a)/-2,nbCoefficients:c=o,nbInputs:d=Math.floor(s.length-m-c)}=n,g=e.filters.find(y=>y.name==="forwardLinearPrediction");g&&(g.value={nbCoefficients:c,nbPoints:m,nbInputs:d});let{re:u,im:p}=me({re:s,im:i},{nbCoefficients:c,nbInputs:d,nbPoints:m}),{data:{x:C}}=e;Object.assign(e.data,{re:u,im:p,x:m<0?Tc({from:0,size:u.length,step:C[1]-C[0]}):C})}function $s(e){return!!(e.info.isComplex&&e.info.isFid)}function Bc(e,n){return{once:!0,reduce:n}}var _s={name:"forwardLinearPrediction",label:"Forward Linear Prediction Filter",domainUpdateRules:Ec,apply:zc,reduce:Bc,isApplicable:$s};import{reimAbsolute as Xc,reimAutoPhaseCorrection as Lc,reimPhaseCorrection as qc,xEnsureFloat64 as Ks}from"ml-spectra-processing";var Yc={updateXDomain:!1,updateYDomain:!1};function Wc(e,n={}){if(!ti(e))throw new Error("Phase correction not applicable on this data");let{absolute:t=!1}=n,s=e.filters?.find(i=>i.name==="phaseCorrection");if(t){let{re:i,im:o}=e.data;Xc({re:i,im:o},{output:i}),e.data.im=void 0,s&&(s.value={...s.value,ph0:0,ph1:0,absolute:t})}else if("ph0"in n&&"ph1"in n){let{ph0:i=0,ph1:o=0}=n;Qs(e,{ph0:i,ph1:o}),s&&(s.value={...s.value,absolute:t})}else{let i=ei(e);if(i.ph0===0&&i.ph1===0&&(i=ei(e,{magnitudeMode:!0})),Qs(e,i),s){let{ph0:o,ph1:a}=i;s.value={...s.value,absolute:t,ph0:o,ph1:a}}}}function Qs(e,n){let{ph0:t,ph1:s}=n,{re:i,im:o}=e.data,a=qc({re:i,im:o},t*Math.PI/180,s*Math.PI/180,{reverse:!0});e.data={...e.data,re:Ks(a.re),im:Ks(a.im)}}function ei(e,n={}){let{minRegSize:t=5,maxDistanceToJoin:s=128,magnitudeMode:i=!1,factorNoise:o=5,reverse:a=!0}=n;return Lc(e.data,{minRegSize:t,maxDistanceToJoin:s,magnitudeMode:i,factorNoise:o,reverse:a})}function ti(e){return!!(e.info.isComplex&&!e.info.isFid)}function Zc(e,n){return{once:!0,reduce:n}}var ni={name:"phaseCorrection",label:"Phase correction",domainUpdateRules:Yc,apply:Wc,reduce:Zc,isApplicable:ti};import{xAdd as Uc}from"ml-spectra-processing";var Vc={updateXDomain:!0,updateYDomain:!1};function Gc(e,n){let{shift:t=0}=n;e.data.x=Uc(e.data.x,t)}function Jc(e,n){let{shift:t=0}=e,{shift:s=0}=n;return{once:!0,reduce:{shift:t+s}}}function $c(){return!0}var si={name:"shiftX",label:"Shift X",domainUpdateRules:Vc,apply:Gc,reduce:Jc,isApplicable:$c};import*as _c from"ml-signal-processing";var Kc={updateXDomain:!0,updateYDomain:!0};function Qc(e,n){if(!ii(e))throw new Error("Signal processing is not applicable on this data");e.data=t0(e,n)}function ii(e){return!!e.info.isFt}function e0(e,n){return{once:!0,reduce:n}}function t0(e,n){let t=e.data.x.slice(0),s=e.data.x.slice(0),i=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 d of a){let g=_c[d.name];if(!g)throw new Error(`Unknown filter: ${d.name}`);let u=d?.options||{},p=g({x:t,y:i},u);t=p.data.x,i=p.data.y,o&&(o=g({x:s,y:o},u).data.y)}return{x:t,re:i,im:o}}var oi={name:"signalProcessing",label:"Signal processing",domainUpdateRules:Kc,apply:Qc,reduce:e0,isApplicable:ii};import{xFindClosestIndex as ai}from"ml-spectra-processing";function li(e,n){let{x:t,re:s,im:i}=e,o=t.length,{low:a,high:r}=n0(t,n),l=Math.max(0,a),m=Math.max(l,o-r),c={x:t.slice(l,m),re:s.slice(l,m)};return i&&(c.im=i.slice(l,m)),c}function n0(e,n){let{lowNbPoints:t=0,lowPercentage:s,lowValue:i,highNbPoints:o=0,highPercentage:a,highValue:r}=n,l=e.length,m={high:o,low:t};return ri(m,{low:s&&Math.round(s*l/100),high:a&&Math.round(a*l/100)}),ri(m,{low:i&&ai(e,i),high:r&&l-ai(e,r)-1}),m}function ri(e,n){n.high&&e.high<n.high&&(e.high=n.high),n.low&&e.low<n.low&&(e.low=n.low)}var s0={updateXDomain:!0,updateYDomain:!1};function i0(e,n){let{isFt:t}=e.info,s=t?{highNbPoints:n.leftNbPoints,lowNbPoints:n.rightNbPoints,highPercentage:n.leftPercentage,lowPercentage:n.rightPercentage,highValue:n.leftValue,lowValue:n.rightValue}:{highNbPoints:n.rightNbPoints,lowNbPoints:n.leftNbPoints,highPercentage:n.rightPercentage,lowPercentage:n.leftPercentage,highValue:n.rightValue,lowValue:n.leftValue},i=li(e.data,s);Object.assign(e.data,i)}function o0(e,n){return{once:!0,reduce:n}}function a0(e){let{x:n}=e.data;return n.length>0}var mi={name:"trim",label:"Trim",domainUpdateRules:s0,apply:i0,reduce:o0,isApplicable:a0};import{xEnsureFloat64 as Tt,xreimZeroFilling as r0}from"ml-spectra-processing";var l0={updateXDomain:!0,updateYDomain:!1};function m0(e,n){if(!ci(e))throw new Error("Zero filling not applicable on this data");let{nbPoints:t}=n;if(!t){console.error("Zero Filling: nbPoints is not defined");return}let{x:s,re:i,im:o}=r0(e.data,t);e.data={...e.data,re:Tt(i),im:Tt(o),x:Tt(s)}}function ci(e){return!!(e.info?.isComplex&&e.info?.isFid)}function c0(e,n){return{once:!0,reduce:n}}var gi={name:"zeroFilling",label:"Zero Filling",domainUpdateRules:l0,apply:m0,reduce:c0,isApplicable:ci};var ge={apodization:fs,baselineCorrection:Ts,fft:Gs,trim:mi,backwardLinearPrediction:vs,forwardLinearPrediction:_s,exclusionZones:Ws,signalProcessing:oi,digitalFilter:zs,equallySpaced:Ls,phaseCorrection:ni,shiftX:si,zeroFilling:gi};function Et(e){return Ee.has(e.kind)}function Ye(e){let{x:n}=e.data;return(n.at(-1)-n[0])/1e4}import{gsd as u0}from"ml-gsd";import{zonesNormalize as di}from"ml-spectra-processing";import{createFromToArray as g0}from"ml-spectra-processing";function We(e,n,t){let{nbZones:s,padding:i,tolerance:o}=t,a=e[0],r=e.at(-1),l=r-a,m=a+l*i,c=r-l*i,d=g0({from:m,to:c,length:s}),g=[];for(let u of d)d0(g,n,u,{targetRange:o*l});return g}function d0(e,n,t,s){let{targetRange:i}=s,o=t-i,a=t+i,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 O4(e,n={}){let{widthFactor:t=20,nbZones:s=5,padding:i=.05,tolerance:o=.01,minWidth:a=.02}=n,r=u0({x:e.x,y:e.re}),l={from:e.x[0],to:e.x.at(-1)},m=r.map(p=>({from:p.x-t*p.width,to:p.x+t*p.width})),c=a*(l.to-l.from),d=di(m),g=di([l],{exclusions:d}).filter(p=>p.to-p.from>c).map(p=>{let C=(p.from+p.to)/2,y=p.to-p.from;return{...p,middle:C,length:y}});return We(e.x,g,{nbZones:s,padding:i,tolerance:o}).map(p=>({from:p.from,to:p.to,id:crypto.randomUUID()}))}import{Matrix as b0}from"ml-matrix";import{sgg as hi}from"ml-savitzky-golay-generalized";import{isAnyArray as ui}from"is-any-array";import{Matrix as Ci,WrapperMatrix2D as fi}from"ml-matrix";function Ze(e){let n=pi(e.re),t=e.im?pi(e.im):Ci.zeros(n.rows,n.columns);return{re:n,im:t}}function pi(e){if(Ci.isMatrix(e))return e;if(ui(e))return e[0]&&ui(e[0])?fi.checkMatrix(e):fi.checkMatrix([e]);throw new Error("the argument is not an array")}import{Matrix as f0}from"ml-matrix";import{xMean as p0,xStandardDeviation as C0}from"ml-spectra-processing";function bi(e){let n=[],t=[],{rows:s,columns:i}=e,[o,a]=y0(e);for(;a.length!==t.length;)if(a.length>0){[o,n]=[[],o],[a,t]=[[],a];let c=p0(t),d=C0(t,{mean:c}),g=c+3*d;for(let u=0;u<t.length;u++)t[u]<=g&&(o.push(n[u]),a.push(t[u]))}else o=n,a=t;let r=f0.zeros(s,i);for(let c of o){let d=c/i|0,g=c%i;r.set(d,g,1)}let l=(c,d)=>{let g=yi(c,s),u=yi(d,i),p=0;for(let C=g.from;C<g.to;C++)for(let y=u.from;y<u.to;y++)r.get(C,y)<1&&(p+=1);return p>0},m=r.clone();for(let c=0;c<s;c++)for(let d=0;d<i;d++)r.get(c,d)>0&&l(c,d)&&m.set(c,d,0);return m}function yi(e,n){return{from:Math.max(e-5,0),to:Math.min(e+5,n)}}function y0(e){let n=e.mean()+3*e.standardDeviation(),t=[],s=[],{rows:i,columns:o}=e;for(let a=0;a<i;a++)for(let r=0;r<o;r++){let l=e.get(a,r);l<=n&&(t.push(a*o+r),s.push(l))}return[t,s]}function Ue(e,n){let t=h0(e,n);return bi(t)}function h0(e,n){let{re:t,im:s}=Ze(e),i=new b0(t.rows,t.columns);for(let o=0;o<t.rows;o++){let a=hi(t.getRow(o),n),r=hi(s.getRow(o),n),l=new Float64Array(a.length);for(let m=0;m<a.length;m++)l[m]=a[m]**2+r[m]**2;i.setRow(o,l)}return i}function Di(e,n={}){let{x:t,re:s,im:i}=e,{maxDistanceToJoin:o=64,minWidth:a=.02,nbZones:r=5,padding:l=.05,tolerance:m=.01}=n,c=Ue({re:s,im:i},t[1]-t[0]).to1DArray(),d=0,g=0;for(let b=0;b<t.length;b++)if(!c[b])d++;else{if(d<o)for(let h=0;h<=d;h++)c[g+h]=1;for(;c[++b]&&b<t.length;);g=b,d=0}let u=[];for(let b=0;b<c.length;b++)if(c[b]>0){let h=b;for(;h<c.length&&c[h]>0;)h+=1;h>b&&u.push({from:t[b],to:t[h-1]}),b=h+1}let p={from:t[0],to:t.at(-1)},C=a*(p.to-p.from),y=u.filter(b=>b.to-b.from>C).map(b=>{let h=(b.from+b.to)/2,D=b.to-b.from;return{...b,middle:h,length:D}});return We(e.x,y,{nbZones:r,padding:l,tolerance:m}).map(b=>({from:b.from,to:b.to,id:crypto.randomUUID()}))}import{zonesToXEquallySpaced as D0}from"ml-spectra-processing";function Hi(e,n,t={}){let{numAnchors:s=10,windowSize:i=Math.max(1,Math.floor(e.y.length/100))}=t,o=D0(n,s);return $(e,o,{windowSize:i})}function W4(e,n={}){let{numAnchors:t=10,...s}=n,i=Di(e,s);return Hi({x:e.x,y:e.re},i,{numAnchors:t})}function de(e){let n=e?.filters?.find(t=>t.name===ge.shiftX.name);return n?.enabled?n.value.shift:0}function xi(e,n,t){for(let{from:s,to:i}of n.ranges?.values||[])if(Math.abs(e.from-s)<t&&Math.abs(e.to-i)<t)return!0;return!1}import{xyIntegration as H0}from"ml-spectra-processing";function x0(e,n,t){let{originalFrom:s,originalTo:i,from:o,to:a}=e;return n==="origin"?{originalFrom:o-t,originalTo:a-t,from:o,to:a}:{originalFrom:s,originalTo:i,from:s+t,to:i+t}}function Oi(e,n,t="origin"){let{x:s,re:i}=n.data,o=de(n);return e.map(a=>{let r=x0(a,t,o),l=H0({x:s,y:i},{from:r.from,to:r.to});return{...a,id:a.id||crypto.randomUUID(),...r,absolute:l,kind:ee(a.kind)}})}function O0(e,n,t){for(let{x:s}of n.peaks?.values||[])if(Math.abs(e.x-s)<t)return!0;return!1}function zt(e,n,t){let{originalX:s=0,x:i}=e;return n==="origin"?{originalX:i-t,x:i}:{originalX:s,x:s+t}}function Si(e,n,t={}){let{checkIsExisting:s=!0,shiftTarget:i="origin"}=t,o=de(n),a=Ye(n),r=[];for(let l of e){let m=zt(l,i,o);(!s||s&&!O0(l,n,a))&&r.push({...l,id:l?.id||crypto.randomUUID(),...m})}return r}import{xyIntegration as S0}from"ml-spectra-processing";function vi(e){let n=L[e];if(!n)throw new Error(`multiplicity pattern ${e} is not supported`);return ze[n]}function Ve(e,n){let t=e.js,s="";if(t&&t.length>0)for(let i of t){let{multiplicity:o=""}=i;s+=n?.acsFormat?vi(o):o}else e.delta?s="":s="m";return s}function v0(e,n,t){let{originalFrom:s,originalTo:i,from:o,to:a}=e;return n==="origin"?{originalFrom:o-t,originalTo:a-t,from:o,to:a}:{originalFrom:s,originalTo:i,from:(s||0)+t,to:(i||0)+t}}function P0(e,n,t){let{delta:s,originalDelta:i}=e;return n==="origin"?{originalDelta:s-t,delta:s}:{originalDelta:i,delta:(i||0)+t}}function F0(e){let{signals:n=[],integration:t=0,...s}=e,i=[];for(let o of n){let{multiplicity:a,...r}=o;i.push({id:crypto.randomUUID(),js:[],multiplicity:a||Ve(o),...r})}return{id:crypto.randomUUID(),integration:t,absolute:t||0,signals:i,...s}}function Pi(e,n,t={}){let{checkIsExisting:s=!0,shiftTarget:i="origin"}=t,{x:o,re:a}=n.data,r=de(n),l=Ye(n),m=e.map(F0);return s&&(m=m.filter(c=>s&&!xi(c,n,l)||c.id==="new")),m.map(c=>{let d=v0(c,i,r),g=S0({x:o,y:a},{from:d.from,to:d.to}),u=c.signals.map(p=>{let{kind:C,id:y,peaks:f=[],...b}=p,h=f.map(D=>{let H=zt(D,i,r);return{id:D?.id||crypto.randomUUID(),...D,...H}});return{kind:ee(C),id:y||crypto.randomUUID(),peaks:h,...b,...P0(p,i,r)}});return{...c,id:c.id||crypto.randomUUID(),...d,absolute:g,signals:u}})}function ue(e,n,t=null){let s=0;for(let i of e)if(t?.(i)){let o=i[n];if(!o||typeof o!="number")continue;s+=Math.abs(o)}return s}function Ge(e,n,t){return e.map(s=>({...s,[n]:s.absolute*t}))}function Fi(e,n=!1){let{values:t,options:s}=e.integrals,i=ue(t,"absolute",Et),o=0;if(s?.sum){if(s.isSumConstant||n)o=i>0?s.sum/i:0;else if(t?.[0]){let a=t[0];o=(a.integral||s.sum)/a.absolute}}e.integrals.values=Ge(t,"integral",o),!s?.isSumConstant&&!n&&(s.sum=ue(e.integrals.values,"integral",Et))}var ji={};yt(ji,{checkSignalKinds:()=>Bt});function Bt(e,n){return!e.signals.some(t=>t.kind===void 0||!n.has(t.kind))}function Xt(e){return e.signals&&Bt(e,Ee)}function Mi(e,n=!1){let{values:t,options:s}=e.ranges,i=ue(t,"absolute",Xt),o=0;if(s?.sum){if(s.isSumConstant||n)o=i>0?s.sum/i:0;else if(t?.[0]){let a=t[0];o=(a.integration||s.sum)/a.absolute}}e.ranges.values=Ge(t,"integration",o),!s?.isSumConstant&&!n&&(s.sum=ue(e.ranges.values,"integration",Xt))}function Ri(e){e.ranges.values=Pi(e.ranges.values,e,{checkIsExisting:!1,shiftTarget:"current"}),Mi(e,!0)}import{matrixMinMaxZ as wi}from"ml-spectra-processing";var j0={updateXDomain:!0,updateYDomain:!0};function M0(e,n={}){if(!Ai(e))throw new Error("Apodization on dimension 1 is not applicable on this data");let{re:t,im:s}=e.data,{z:i,minX:o,maxX:a}=t,r=s.z,l=i.length,m=[],c=[],d=se({shapes:n,windowOptions:{length:i[0].length,dw:(a-o)/(i[0].length-1)}});for(let C=0;C<l;C++)m.push(z(i[C],{windowData:d})),c.push(z(r[C],{windowData:d}));let g=wi(m),u=wi(c),p={re:{...t,z:m,minZ:g.min,maxZ:g.max},im:{...s,z:c,minZ:u.min,maxZ:u.max}};Object.assign(e.data,p)}function Ai(e){return!!(e.info.isComplex&&e.info.isFid)}function R0(e,n){return{once:!0,reduce:n}}var Ni={name:"apodizationDimension1",label:"Apodization / Window functions on Dimension 1",domainUpdateRules:j0,apply:M0,reduce:R0,isApplicable:Ai};import{matrixCreateEmpty as ki,matrixMinMaxZ as Ii}from"ml-spectra-processing";function T(e,n){let t=new Float64Array(e.length);for(let s=0;s<e.length;s++)t[s]=e[s][n];return t}function E(e,n,t){for(let s=0;s<e.length;s++)e[s][t]=n[s];return e}var w0={updateXDomain:!0,updateYDomain:!0};function A0(e,n={}){if(!Ti(e))throw new Error("Apodization on dimension 2 is not applicable on this data");let{re:t,im:s}=e.data,{z:i,minY:o,maxY:a}=t,r=s.z,l=i.length,m=i[0].length,c=ki({nbRows:l,nbColumns:m,ArrayConstructor:Float64Array}),d=ki({nbRows:l,nbColumns:m,ArrayConstructor:Float64Array}),g=se({shapes:n,windowOptions:{length:i.length,dw:(a-o)/(i.length-1)}});for(let y=0;y<m;y++)E(c,z(T(i,y),{windowData:g}),y),E(d,z(T(r,y),{windowData:g}),y);let u=Ii(c),p=Ii(d),C={re:{...t,z:c,minZ:u.min,maxZ:u.max},im:{...s,z:d,minZ:p.min,maxZ:p.max}};Object.assign(e.data,C)}function Ti(e){let{isComplex:n,isFt:t,isFtDimensionOne:s}=e.info;return!!(n&&s&&!t)}function N0(e,n){return{once:!0,reduce:n}}var Ei={name:"apodizationDimension2",label:"Apodization / Window functions on Dimension 2",domainUpdateRules:w0,apply:A0,reduce:N0,isApplicable:Ti};import k0 from"ml-airpls";import{Matrix as I0,MatrixTransposeView as T0}from"ml-matrix";import{createFromToArray as E0,matrixCreateEmpty as z0}from"ml-spectra-processing";function Xi(e,n={}){let{onlyOnRows:t=!1}=n,{minX:s,maxX:i,maxY:o,minY:a}=e.rr,r=Ze({re:e.rr.z,im:e.ri?.z}),l=zi(r,{from:s,to:i}),m=r.re.subtract(l);if(!t){let c=m.transpose(),d=zi({re:c},{from:a,to:o});m.subtract(new T0(d))}return{baseline:Bi(l),corrected:Bi(m)}}function zi(e,n){let{from:t,to:s}=n,i=Ue(e,s-t/(e.re.rows-1)),o=E0({from:t,to:s,length:e.re.columns}),{re:a}=e,r={lambda:1e4,maxIterations:1},l=new I0(a.rows,a.columns);for(let m=0;m<a.rows;m++){let c=i.getRow(m),{baseline:d}=k0(o,a.getRow(m),new Set(c).has(1)?{...r,controlPoints:c}:r);l.setRow(m,d)}return l}function Bi(e){let{rows:n,columns:t}=e,s=z0({nbRows:n,nbColumns:t});for(let i=0;i<n;i++)for(let o=0;o<t;o++)s[i][o]=e.get(i,o);return s}var B0={updateXDomain:!1,updateYDomain:!1};function X0(e){if(!Li(e))throw new Error("Phase correction is not applicable to raw data");let{data:n}=e,{corrected:t}=Xi(n);e.data={...n,rr:{...n.rr,z:t}}}function Li(e){return"rr"in e.data}function L0(e,n){return{once:!0,reduce:n}}var qi={name:"baselineCorrectionTwoDimensions",label:"Baseline correction",domainUpdateRules:B0,apply:X0,reduce:L0,isApplicable:Li};import{matrixMinMaxZ as Yi}from"ml-spectra-processing";var q0={updateXDomain:!0,updateYDomain:!0};function Y0(e,n={}){if(!Wi(e))throw new Error("Backward linear prediction on dimension 1 is not applicable on this data");let{data:{re:t,im:s},info:i}=e,o=t.z,a=s.z,r=o.length,l=o[0].length,m=[],c=[],{lpNumberOfCoefficients:d=[15,15],tdOff:g=[0,0]}=i,{nbCoefficients:u=d[0],nbPoints:p=g[0]/2,nbInputs:C=Math.floor(l-Math.max(p,0)-u)}=n;if(p===0||u===0)return;let y=e.filters.find(D=>D.name==="blpDimension1");y&&(y.value={nbCoefficients:u,nbPoints:p,nbInputs:C});for(let D=0;D<r;D++){let{re:H,im:S}=le({re:o[D],im:a[D]},{nbInputs:C,nbPoints:p,nbCoefficients:u});m.push(H),c.push(S)}let f=Yi(m),b=Yi(c),h={re:{...t,z:m,minZ:f.min,maxZ:f.max},im:{...s,z:c,minZ:b.min,maxZ:b.max}};if(p<0){let D=o[0].length,{minX:H,maxX:S}=t,O=(S-H)/(D-1);h.re.maxX=S+O*Math.abs(p)}Object.assign(e.data,h)}function Wi(e){return!!(e.info.isComplex&&e.info.isFid)}function W0(e,n){return{once:!0,reduce:n}}var Zi={name:"blpDimension1",label:"Backward-LP Dimension 1",domainUpdateRules:q0,apply:Y0,reduce:W0,isApplicable:Wi};import{matrixCreateEmpty as Ui,matrixMinMaxZ as Vi}from"ml-spectra-processing";var Z0={updateXDomain:!0,updateYDomain:!0};function U0(e,n={}){if(!Gi(e))throw new Error("Backward linear prediction on dimension 2 is not applicable on this data");let{info:t,data:{re:s,im:i}}=e,o=s.z,a=i.z,r=o.length,l=o[0].length,{lpNumberOfCoefficients:m=[15,15],tdOff:c=[0,0]}=t,{nbCoefficients:d=m[1],nbPoints:g=c[1]/2,nbInputs:u=Math.floor(r-d-Math.max(g,0))}=n;if(g===0||d===0)return;let p=e.filters.find(H=>H.name==="blpDimension2");p&&(p.value={nbCoefficients:d,nbPoints:g,nbInputs:u});let C=g<0?-1*g:0,y=Ui({nbRows:r+C,nbColumns:l}),f=Ui({nbRows:r+C,nbColumns:l});for(let H=0;H<l;H++){let{re:S,im:O}=le({re:T(o,H),im:T(a,H)},{nbInputs:u,nbPoints:g,nbCoefficients:d});E(y,S,H),E(f,O,H)}let b=Vi(y),h=Vi(f),D={re:{...s,z:y,minZ:b.min,maxZ:b.max},im:{...i,z:f,minZ:h.min,maxZ:h.max}};if(g<0){let{minY:H,maxY:S}=s,O=(S-H)/(r-1),x=S+O*C;D.re.maxY=x,D.im.maxY=x}Object.assign(e.data,D)}function Gi(e){let{isComplex:n,isFt:t,isFtDimensionOne:s}=e.info;return!!(n&&s&&!t)}function V0(e,n){return{once:!0,reduce:n}}var Ji={name:"blpDimension2",label:"Backward-LP Dimension 2",domainUpdateRules:Z0,apply:U0,reduce:V0,isApplicable:Gi};function $i(e,n){let{digitalFilterValue:t=0}=n,s=new Float64Array(e.re),i=new Float64Array(e.im),o=Math.floor(t),a=0;o+=0;let r=new Float64Array(s.length),l=new Float64Array(i.length);return r.set(s.slice(o)),r.set(s.slice(a,o),s.length-o),l.set(i.slice(o)),l.set(i.slice(a,o),i.length-o),{re:r,im:l}}var G0={updateXDomain:!1,updateYDomain:!1};function J0(e,n){if(!_i(e))throw new Error("Digital filter on dimension 1 is not applicable on this data");let{data:{re:t,im:s}}=e,i=t.z,o=s.z,a=i.length,r=[],l=[],{digitalFilterValue:m}=n;if(!(!m||m===0)){for(let c=0;c<a;c++){let{re:d,im:g}=$i({re:i[c],im:o[c]},{digitalFilterValue:m});r.push(d),l.push(g)}Object.assign(e.data.re,{z:r}),Object.assign(e.data.im,{z:l})}}function _i(e){return!!(e.info.isComplex&&e.info.isFid)}function $0(e,n){return{once:!0,reduce:n}}var Ki={name:"digitalFilter2D",label:"Digital filter on Dimension 1",domainUpdateRules:G0,apply:J0,reduce:$0,isApplicable:_i};import{xEnsureFloat64 as ro}from"ml-spectra-processing";import{Matrix as to}from"ml-matrix";import{nextPowerOfTwo as _0,reimFFT as K0,reimPhaseCorrection as no,reimZeroFilling as Q0,xMultiply as eg}from"ml-spectra-processing";import{xMean as Qi}from"ml-spectra-processing";function eo(e,n={}){let{digitalFilterValue:t=0}=n,s=e.re.length,i=new Float64Array(e.re),o=new Float64Array(e.im),a=Math.round(t),r=Qi(e.re.slice(s*.75>>0,s-a)),l=Qi(e.im.slice(s*.75>>0,s-a));for(let m=a;m<s-a;m++)i[m]-=r,o[m]-=l;return{re:i,im:o}}function so(e,n={}){let{re:t,im:s}=e,i=t.length,o=_0(t[0].length),{reverse:a,digitalFilterValue:r=0}=n,l=new to(i,o),m=new to(i,o),{phaseCorrection:c={}}=n,d=o>t[0].length,{ph0:g,ph1:u,mode:p="no"}=c,C=Math.floor(r),y=r*Math.PI*2,f=C%2?180*I:0;for(let b=0;b<i;b++){let h={re:t[b],im:a?eg(s[b],-1):s[b]};Object.assign(h,eo(h,{digitalFilterValue:r})),d&&Object.assign(h,Q0(h,o)),Object.assign(h,K0(h,{applyZeroShift:!0})),y>0&&Object.assign(h,no(h,f,-y,{reverse:!0})),p==="pk"&&g!==void 0&&u!==void 0&&Object.assign(h,no(h,g*Math.PI/180,u*Math.PI/180,{reverse:!0})),l.setRow(b,h.re),m.setRow(b,h.im)}return{re:l,im:m}}import{xAdd as tg,xMultiply as ng,xSubtract as Lt}from"ml-spectra-processing";function io(e){let{re:{z:n},im:{z:t}}=e,s=[],i=[],o=n.length,a=o-o%2;for(let r=0;r<a;r+=2){let l=n[r],m=t[r],c=n[r+1],d=t[r+1];s.push(Lt(ng(d,-1),m),Lt(c,l)),i.push(tg(c,l),Lt(d,m))}return{re:s,im:i}}import{matrixCreateEmpty as oo,nextPowerOfTwo as sg}from"ml-spectra-processing";function ao(e){let{data:n,info:t,meta:s={}}=e,{nuslist:i,NusTD:o}=s,a=t.acquisitionScheme?.toLowerCase(),r=n.re.z[0].length,l=sg(o[1]),m={re:[],im:[]};if(a==="echo-antiecho"){let c=i.map(g=>g*2),d=["re","im"];for(let g of d){let u=n[g].z,p=oo({nbRows:l,nbColumns:r,ArrayConstructor:Float64Array}),C=n.re.z.length/2;for(let y=0;y<C;y++){let f=c[y];p[f].set(u[2*y]),p[f+1].set(u[2*y+1])}m[g]=p}}else{let c=["re","im"];for(let d of c){let g=n[d].z,u=oo({nbRows:l,nbColumns:r,ArrayConstructor:Float64Array}),p=n.re.z.length;for(let C=0;C<p;C++){let y=i[C];u[y].set(g[C])}m[d]=u}}e.data={re:{...n.re,z:m.re},im:{...n.im,z:m.im}}}var ig={updateXDomain:!0,updateYDomain:!0};function og(e,n){if(!lo(e))throw new Error("fft dimension 1 not applicable on this data");let{data:t,info:s,meta:{nuslist:i=[]}={}}=e,{digitalFilter:o=0,reverse:a=[!1,!1]}=s,r=s.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 l=r==="echo-antiecho"?io(t):{re:t.re.z,im:t.im.z},m=so(l,{acquisitionScheme:r,...n,reverse:a[0],digitalFilterValue:o});e.data.re.z=m.re.to2DArray().map(ro),e.data.im.z=m.im.to2DArray().map(ro);let{isFid:c,...d}=s;e.info={...d,isFid:!1,isFtDimensionOne:!0},i.length>0&&ao(e)}function lo(e){return!!(e.info.isComplex&&e.info.isFid)}function ag(e,n){return{once:!0,reduce:n}}var mo={name:"fftDimension1",label:"FFT Dimension 1",domainUpdateRules:ig,apply:og,reduce:ag,isApplicable:lo};import{matrixMinMaxZ as fg}from"ml-spectra-processing";import{Matrix as fe}from"ml-matrix";import{isPowerOfTwo as rg,nextPowerOfTwo as go,reimAbsolute as lg,reimFFT as mg,reimPhaseCorrection as cg,reimZeroFilling as gg,xMultiply as dg}from"ml-spectra-processing";function uo(e,n={}){let t={re:fe.checkMatrix(e.re),im:fe.checkMatrix(e.im)},s=go(t.re.rows),i=t.re.columns,{acquisitionScheme:o,reverse:a}=n,r={...n},l={};if(o==="notPhaseSensitive"){let m=new fe(s,i),c=new fe(s,i);for(let d=0;d<i;d++){let g={re:t.re.getColumn(d),im:dg(t.im.getColumn(d),-1)},{re:u,im:p}=co(g,r);m.setColumn(d,u),c.setColumn(d,p)}l.rr=m,l.ir=c}else for(let m in t){let c=o==="SEQ"?s:s/2,d=new fe(c,i),g=new fe(c,i);for(let u=0;u<i;u++){let p=ug(t[m],{acquisitionScheme:o,index:u,reverse:a}),{re:C,im:y}=co(p,r);d.setColumn(u,C),g.setColumn(u,y)}m==="re"?(l.rr=d,l.ri=g):(l.ir=d,l.ii=g)}return l}function co(e,n){let{acquisitionScheme:t,phaseCorrection:s={}}=n;if(e.re[0]*=.5,e.im[0]*=.5,!rg(e.re.length)){let l=go(e.re.length);Object.assign(e,gg(e,l))}let i=mg(e,{applyZeroShift:t!=="SEQ"}),{mode:o,ph0:a,ph1:r}=s;return(o&&o==="mc"||t==="notPhaseSensitive")&&Object.assign(i,{re:lg(i),im:new Float64Array(e.re.length)}),o==="pk"&&a!==void 0&&r!==void 0&&Object.assign(i,cg(i,a*Math.PI/180,r*Math.PI/180)),i}function ug(e,n){let{index:t,reverse:s}=n,i=(n.acquisitionScheme||"").toLocaleLowerCase();if(i==="seq")return{re:e.getColumn(t),im:new Float64Array(e.rows)};let o=e.rows/2,a=new Float64Array(o),r=new Float64Array(o);if(s)for(let l=0;l<o;l++)a[l]=e.get(2*l,t),r[l]=-e.get(2*l+1,t);else for(let l=0;l<o;l++)a[l]=e.get(2*l,t),r[l]=e.get(2*l+1,t);if(["states-tppi","tppi"].includes(i))for(let l=0;l<o;l+=2)a[l]*=-1,r[l]*=-1;return{re:a,im:r}}function fo(e){let n=[],t=[];for(let s=0;s<e.baseFrequency.length;s++){let i=e.baseFrequency[s],o=e.frequencyOffset[s],a=e.spectralWidth[s],r=o/i;n.push(r-a*.5),t.push(r+a*.5)}return{minX:n[0],maxX:t[0],minY:n[1],maxY:t[1]}}var pg={updateXDomain:!0,updateYDomain:!0};function Cg(e,n){if(!po(e))throw new Error("fft dimension 2 not applicable on this data");let{data:t,info:s}=e,i=s.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]}=s,r=uo({re:o.re,im:o.im},{reverse:a[1],acquisitionScheme:i,...n});e.data={...yg(r,s)},e.info={...s,isFt:!0}}function yg(e,n){let t={},{acquisitionScheme:s}=n,i=fo(n),o=a=>{for(let r of a){let l=Object.values(e[r])[0],{min:m,max:c}=fg(l);t[r]={z:l,maxZ:c,minZ:m,...i}}return t};return o(s==="notPhaseSensitive"?["rr","ir"]:["rr","ir","ri","ii"])}function po(e){let{isComplex:n,isFtDimensionOne:t,isFt:s}=e.info;return!!(n&&t&&!s)}function bg(e,n){return{once:!0,reduce:n}}var Co={name:"fftDimension2",label:"FFT Dimension 2",domainUpdateRules:pg,apply:Cg,reduce:bg,isApplicable:po};import{matrixMinMaxZ as yo}from"ml-spectra-processing";var hg={updateXDomain:!0,updateYDomain:!0};function Dg(e,n={}){if(!bo(e))throw new Error("Forward Linear Prediction on dimension 1 is not applicable on this data");let{info:t,data:{re:s,im:i}}=e,o=s.z,a=i.z,r=o.length,l=o[0].length,m=[],c=[],{lpNumberOfCoefficients:d=[0,0],linearPredictionBin:g=[0,0],spectrumSize:u=[l,r],numberOfPoints:p=[l,r]}=t,{nbPoints:C=ce(u[0],p[0],g[0])/-2,nbCoefficients:y=d[0],nbInputs:f=Math.floor(l-y-Math.max(C,0))}=n,b=e.filters.find(S=>S.name==="flpDimension1");if(b&&(b.value={nbCoefficients:y,nbPoints:C,nbInputs:f}),Math.abs(C)===0||y===0)return;for(let S=0;S<r;S++){let{re:O,im:x}=me({re:o[S].slice(),im:a[S].slice()},{nbCoefficients:y,nbInputs:f,nbPoints:C});m.push(O),c.push(x)}let h=yo(m),D=yo(c),H={re:{...s,z:m,minZ:h.min,maxZ:h.max},im:{...i,z:c,minZ:D.min,maxZ:D.max}};if(C<0){let{minX:S,maxX:O}=s,x=(O-S)/(l-1);H.re.maxX=O+x*Math.abs(C)}Object.assign(e.data,H)}function bo(e){return!!(e.info.isComplex&&e.info.isFid)}function Hg(e,n){return{once:!0,reduce:n}}var ho={name:"flpDimension1",label:"Fordward-LP Dimension 1",domainUpdateRules:hg,apply:Dg,reduce:Hg,isApplicable:bo};import{matrixCreateEmpty as Do,matrixMinMaxZ as Ho}from"ml-spectra-processing";var xg={updateXDomain:!0,updateYDomain:!0};function Og(e,n={}){if(!xo(e))throw new Error("Forward linear prediction on dimension 2 is not applicable on this data");let{info:t,data:{re:s,im:i}}=e,o=s.z,a=i.z,r=o.length,l=o[0].length,{lpNumberOfCoefficients:m=[0,0],linearPredictionBin:c=[0,0],spectrumSize:d=[l,r],numberOfPoints:g=[l,r]}=t,{nbPoints:u=ce(d[1],g[1],c[1])/-2,nbCoefficients:p=m[1],nbInputs:C=Math.floor(r-p-Math.max(u,0))}=n,y=e.filters.find(O=>O.name==="flpDimension2");if(y&&(y.value={nbCoefficients:p,nbPoints:u,nbInputs:C}),Math.abs(u)===0||p===0)return;let f=u<0?-1*u:0,b=Do({nbRows:r+f,nbColumns:l}),h=Do({nbRows:r+f,nbColumns:l});for(let O=0;O<l;O++){let{re:x,im:v}=me({re:T(o,O),im:T(a,O)},{nbPoints:u,nbCoefficients:p,nbInputs:C});E(b,x,O),E(h,v,O)}let D=Ho(b),H=Ho(h),S={re:{...s,z:b,minZ:D.min,maxZ:D.max},im:{...i,z:h,minZ:H.min,maxZ:H.max}};Object.assign(e.data,S)}function xo(e){let{isComplex:n,isFt:t,isFtDimensionOne:s}=e.info;return!!(n&&s&&!t)}function Sg(e,n){return{once:!0,reduce:n}}var Oo={name:"flpDimension2",label:"Fordward-LP Dimension 2",domainUpdateRules:xg,apply:Og,reduce:Sg,isApplicable:xo};import{matrixMinMaxZ as Fo,nextPowerOfTwo as wg,xHilbertTransform as jo}from"ml-spectra-processing";import{matrixCreateEmpty as Je,matrixHilbertTransform as vg,nextPowerOfTwo as Pg,reimMatrixFFT as Po}from"ml-spectra-processing";function Yt(e,n){let{nusLength:t,nusIndices:s}=n,i=Pg(t),o=e.re.z[0].length,a=Math.max(i,Math.min(i*4,1024)),r={re:Je({nbRows:o,nbColumns:a}),im:Je({nbRows:o,nbColumns:a})},l={re:Je({nbRows:o,nbColumns:a}),im:Je({nbRows:o,nbColumns:a})};for(let H=0;H<o;H++){let S=r.re[H],O=r.im[H];for(let x of s)S[x]=e.re.z[x][H],O[x]=-e.im.z[x][H];S[0]*=.5,O[0]*=.5}Po(r,{inPlace:!0});let m=vo(r.re),{maxThreshold:c=.75,increaseFactor:d=7,percentToReachMax:g=1,threshold:u=.5,iterations:p=100,istMaxResolution:C=1}=n;So(r,l,m,u);let y=c-u,f=Math.round(g*p),b=d/f,h=y/Math.tanh(d);for(let H=0;H<=p;H++){Object.assign(r,Fg(r,s));let S=vo(r.re);if(S<=C*m/100)break;So(r,l,S,H>f?c:Math.tanh(H*b)*h+u)}let D=qt(l,{inverse:!0});for(let H=0;H<D.re.length;H++)D.re[H][0]/=.5,D.im[H][0]/=.5;return{re:{...e.re,z:Mg(D.re,i)},im:{...e.im,z:Rg(D.im,i)}}}function So(e,n,t,s){let i=t*s,o=e.re,a=n.re;for(let r=0;r<o.length;r++){let l=o[r],m=a[r];for(let c=0;c<l.length;c++){let d=l[c];if(d>i){let g=d-i;m[c]+=g,l[c]=i}else if(d<-i){let g=d+i;m[c]+=g,l[c]=-i}}}}function Fg(e,n){let t=qt(e,{inverse:!0}),s=t.re.length,i=new Float64Array(n.length),o=new Float64Array(n.length);for(let a=0;a<s;a++){let r=t.re[a],l=t.im[a];for(let m=0;m<n.length;m++){let c=n[m];i[m]=r[c],o[m]=l[c]}r.fill(0),l.fill(0);for(let m=0;m<n.length;m++){let c=n[m];r[c]=i[m],l[c]=o[m]}}return qt(t)}function qt(e,n={}){let{inverse:t=!1}=n,{re:s,im:i}=e;return t&&(vg(s,{output:i}),jg(i)),Po({re:s,im:i},{inverse:t})}function jg(e){for(let n of e)for(let t=0;t<n.length;t++)n[t]=-n[t];return e}function Mg(e,n){let t=e.length,s=[];for(let i=0;i<n;i++){let o=new Float64Array(t);for(let a=0;a<t;a++)o[a]=e[a][i];s.push(o)}return s}function Rg(e,n){let t=e.length,s=[];for(let i=0;i<n;i++){let o=new Float64Array(t);for(let a=0;a<t;a++)o[a]=-e[a][i];s.push(o)}return s}function vo(e){let n=0,t=0,s=e[0].length;for(let i of e)for(let o=0;o<s;o++){let a=i[o];a>t?t=a:a<n&&(n=a)}return Math.max(t,-n)}var Ag={updateXDomain:!0,updateYDomain:!0};function Ng(e){if(!Mo(e))throw new Error("NUS reconstruction requires data with the direct dimension (rows) already FFT-processed (F2 domain).");let{data:n,meta:t={},info:s}=e;if(n.re.z.length!==n.im.z.length||n.re.z[0].length!==n.im.z[0].length)throw new RangeError("real and imaginary data must have the same dimensionality");let i=s.acquisitionScheme?.toLowerCase(),{nuslist:o,NusTD:a}=t,r={re:n.re,im:n.im},l=wg(a[1]),m={re:[],im:[]};if(i==="echo-antiecho"){l/=2;let g=r.re.z,u=g.length/2,p=[],C=[];for(let D=0;D<u;D++)p.push(g[2*D]),C.push(g[2*D+1]);let y={re:{...r.re,z:p},im:{...r.im,z:C}},f=Yt(y,{nusIndices:o,nusLength:l}),b=[],h=f.re.z.length;for(let D=0;D<h;D++)b.push(f.re.z[D],f.im.z[D]);m.re=b;for(let D=0;D<h;D++)m.im.push(jo(f.re.z[D]),jo(f.im.z[D]))}else{let g=Yt(r,{nusIndices:o,nusLength:l});m.re=g.re.z,m.im=g.im.z}let c=Fo(m.re),d=Fo(m.im);e.data={re:{...r.re,z:m.re,minZ:c.min,maxZ:c.max},im:{...r.im,z:m.im,minZ:d.min,maxZ:d.max}}}function Mo(e){let{nuslist:n}=e.meta??{},{isComplex:t,isFtDimensionOne:s,isFt:i}=e.info;return!!(n.length>0&&t&&s&&!i)}function kg(e,n){return{once:!0,reduce:n}}var Ro={name:"nusDimension2",label:"NUS Reconstruction",domainUpdateRules:Ag,apply:Ng,reduce:kg,isApplicable:Mo};import{Matrix as Ke,MatrixTransposeView as No,WrapperMatrix2D as Eg}from"ml-matrix";import{SparseMatrix as Qe}from"ml-sparse-matrix";import{matrixCreateEmpty as zg,xMaxIndex as Bg}from"ml-spectra-processing";function pe(e){if(["rr","ir","ri","ii"].some(n=>!(n in e)))throw new Error("four quadrants should has ir, ri and ii quadrants")}function $e(e){if(["rr","ri"].some(n=>!(n in e)))throw new Error("Two quadrants should has ri quadrant")}import{reimPhaseCorrection as Tg}from"ml-spectra-processing";import{Matrix as wo}from"ml-matrix";import{xEnsureFloat64 as Ig}from"ml-spectra-processing";function Wt(e){return{z:e.to2DArray().map(Ig),maxZ:e.max(),minZ:e.min()}}function Ce(e,n){let{applyPhaseCorrection:t,keys:{re:s,im:i}}=n,o=t({re:wo.checkMatrix(e[s]?.z||[[]]),im:wo.checkMatrix(e[i]?.z||[[]])},n),a={[s]:{...e[s],...Wt(o.re)},[i]:{...e[i],...Wt(o.im)}};return{...e,...a}}function _e(e,n){$e(e);let t=Ce(e,{...n,applyPhaseCorrection:Ao,keys:{re:"rr",im:"ir"}});return"ri"in t&&"ii"in t?(pe(t),Ce(t,{...n,applyPhaseCorrection:Ao,keys:{re:"ri",im:"ii"}})):t}function Ao(e,n){let t=n.ph0*I,s=n.ph1*I,i=e.re.rows;for(let o=0;o<i;o++){let{re:a,im:r}=Tg({re:e.re.getRow(o),im:e.im.getRow(o)},t,s,{reverse:!0});e.re.setRow(o,a),e.im.setRow(o,r)}return e}function Io(e,n={}){$e(e);let t=ko({re:e.rr.z,im:e.ir.z},n),s=_e(e,t);pe(s);let i=ko({re:s.rr.z,im:s.ri.z},{transpose:!0,...n});return{horizontal:t,vertical:i}}function ko(e,n={}){let{absolute:t,phases:s,threshold:i,nonZeros:o}=qg(e,n),a=To(t,s,i),{columns:r,rows:l,values:m}=o,c=Bg(m),d={x:r[c],y:l[c]};return Xg(a,{pivot:d,absolute:t,phases:s,threshold:i})}function Xg(e,n){let t=-30,s=30,i=8,o=Number.MAX_SAFE_INTEGER,a=Number.MAX_SAFE_INTEGER,{pivot:r,absolute:l}=n,{x:m}=r,{columns:c}=l,d=0,g=30,u=Lg(n);for(;i>0&&d!==o;){o=d;for(let C=t;C<=s+1;C+=g){let y=e([u-C*m/c,C]);y<a&&([a,d]=[y,C])}t=u+Math.sign(u)*g,s=t,i--}t=d-g,s=d+g;let p=5;for(i=5,o=Number.MAX_SAFE_INTEGER;i>0;){o=d;let C=(s-t)/(p-1);for(let y=t;y<=s+1;y+=C){let f=e([u-y*m/c,y]);f<a&&([a,d]=[f,y])}t=d-C,s=d+C,i--}return{ph0:u-d*m/c,ph1:d}}function Lg(e){let{pivot:t,absolute:s,phases:i,threshold:o}=e,{rows:a,columns:r}=s,l=new Qe(a,r,{threshold:0}),m=new Qe(a,r,{threshold:0}),{x:c,y:d}=t;for(let x=d-40;x<d+40;x++)for(let v=c-40;v<c+40;v++)l.set(x,v,s.get(x,v)),m.set(x,v,i.get(x,v));let g=To(l,m,o),u=-15,p=15,C=12,y=0,f=Number.MAX_SAFE_INTEGER,b=Number.MAX_SAFE_INTEGER,h=15;for(;C>0&&y!==f;){f=y;for(let x=u;x<p+1;x+=h){let v=g([x,0]);v<=b&&([b,y]=[v,x])}u=y+Math.sign(y)*h,p=u,C--}u=y-15,p=y+15;let D=5;for(C=5;C>0;){let x=(p-u)/(D-1);for(let v=u;v<=p;v+=x){let P=g([v,0]);P<b&&([b,y]=[P,v])}u=y-x,p=y+x,C--}let H=s.get(d,c),S=i.get(d,c);return H*Math.cos(S+y*I)<0?y-Math.sign(y)*180:y}function qg(e,n={}){let{re:t,im:s}=e,{transpose:i=!1}=n,o=i?new No(new Ke(t)):new Ke(t),a=i?new No(new Ke(s)):new Ke(s),{rows:r,columns:l}=o,m=zg({nbRows:r,nbColumns:l});for(let y=0;y<r;y++)for(let f=0;f<l;f++)m[y][f]=Math.hypot(o.get(y,f),a.get(y,f));let{threshold:c=new Eg(m).mean()*2}=n,d=new Qe(m,{threshold:c}),g=new Qe(d.rows,d.columns,{threshold:-1}),u=d.getNonZeros(),{columns:p,rows:C}=u;for(let y=0;y<C.length;y++){let[f,b]=[C[y],p[y]];g.set(f,b,Math.atan2(a.get(f,b),o.get(f,b)))}return{absolute:d,phases:g,threshold:c,nonZeros:u}}function To(e,n,t){let s=e.columns;return i=>{let[o,a]=[...i],r=0;return e.forEachNonZero((l,m,c)=>{let d=o+m*a/s,g=c*Math.cos(n.get(l,m)+d*I);return(g>=t||g<=-t)&&(r+=1),c}),r}}import{reimPhaseCorrection as Yg}from"ml-spectra-processing";function Zt(e,n){pe(e);let{quad:t}=n;return t==="imag"?Ce(e,{...n,applyPhaseCorrection:Eo,keys:{re:"ir",im:"ii"}}):Ce(e,{...n,applyPhaseCorrection:Eo,keys:{re:"rr",im:"ri"}})}function Eo(e,n){let t=n.ph0*I,s=n.ph1*I,i=e.re.columns;for(let o=0;o<i;o++){let{re:a,im:r}=Yg({re:e.re.getColumn(o),im:e.im.getColumn(o)},t,s,{reverse:!0});e.re.setColumn(o,a),e.im.setColumn(o,r)}return e}function Ut(e,n){let t=e,{horizontal:s,vertical:i}=n;return zo(s)&&(t=_e(t,s)),zo(i)&&(t=Zt(t,i),t=Zt(t,{...i,quad:"imag"})),t}function zo(e){return e?e?.ph0!==0||e?.ph1!==0:!1}var Wg={updateXDomain:!1,updateYDomain:!1};function Zg(e,n){if(!Ug(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,...Ut(t,n)};else{let s=Io(t,n.automatic);e.data={...t,...Ut(t,s)};let i=e.filters?.find(o=>o.name==="phaseCorrectionTwoDimensions");i&&(i.value={...i.value,...s})}}function Ug(e,n){return Bo(e,n)}function Bo(e,n){let{horizontal:t,vertical:s}=n||{};if(t&&s)return["rr","ir","ri","ii"].every(i=>i in e.data);if(t)return["rr","ri"].every(i=>!(i in e.data));if(s){let{quad:i}=s;return i==="imag"?["ir","ii"].every(o=>o in e.data):["rr","ir"].every(o=>o in e.data)}return["rr","ir","ri","ii"].every(i=>i in e.data)}function Vg(e,n){return{once:!0,reduce:n}}var Xo={name:"phaseCorrectionTwoDimensions",label:"Phase correction",domainUpdateRules:Wg,apply:Zg,reduce:Vg,isApplicable:Bo};var Gg={updateXDomain:!0,updateYDomain:!1};function Jg(e,n){let{shift:t}=n,s={...e.data};for(let i in s)s[i].minX+=t,s[i].maxX+=t}function $g(){return!0}function _g(e,n){let{shift:t=0}=e,{shift:s}=n;return{once:!0,reduce:{shift:t+s}}}var Lo={name:"shift2DX",label:"Shift 2D X",domainUpdateRules:Gg,apply:Jg,reduce:_g,isApplicable:$g};var Kg={updateXDomain:!1,updateYDomain:!0};function Qg(e,n){let{shift:t}=n,s={...e.data};for(let i in s)s[i].minY+=t,s[i].maxY+=t}function ed(e,n){let{shift:t=0}=e,{shift:s}=n;return{once:!0,reduce:{shift:t+s}}}function td(){return!0}var qo={name:"shift2DY",label:"Shift 2D Y",domainUpdateRules:Kg,apply:Qg,reduce:ed,isApplicable:td};import{matrixMinMaxZ as nd}from"ml-spectra-processing";var sd={updateXDomain:!0,updateYDomain:!0};function id(e){if(!Wo(e))throw new Error("Symmetrization is only applicable to square matrices and FT data");let n={...e.data},t=ad(n.rr.z),s=nd(t);e.data={rr:{...n.rr,z:t,minZ:s.min,maxZ:s.max}},e.info.isComplex=!1}function Wo(e){if(e.info.isFt&&"rr"in e.data){let n=e.data.rr.z;return n[0].length===n.length}return!1}function od(e,n){return{once:!0,reduce:n}}var Yo=Math.abs;function ad(e){let n=e.length,t=e[0].length;for(let s=0;s<n;s++)for(let i=s;i<t;i++){let o=Math.min(Yo(e[s][i]),Yo(e[i][s]));e[s][i]=o,e[i][s]=o}return e}var Zo={name:"symmetrizeCosyLike",label:"Symmetrize COSY-like",domainUpdateRules:sd,apply:id,reduce:od,isApplicable:Wo};import{matrixMinMaxZ as Uo,reimZeroFilling as rd}from"ml-spectra-processing";var ld={updateXDomain:!0,updateYDomain:!0};function md(e,n){if(!Vo(e))throw new Error("Zero filling on dimension 1 is not applicable on this data");let{data:{re:t,im:s}}=e,{z:i}=t,o=s.z,a=i.length,r=i[0].length,l=[],m=[],{nbPoints:c}=n;for(let b=0;b<a;b++){let{re:h,im:D}=rd({re:i[b].slice(),im:o[b].slice()},c);l.push(h),m.push(D)}let d=Uo(l),g=Uo(m),u={re:{...t,z:l,minZ:d.min,maxZ:d.max},im:{...s,z:m,minZ:g.min,maxZ:g.max}},{minX:p,maxX:C}=t,y=(C-p)/(r-1),f=p+y*c;u.re.maxX=f,u.im.maxX=f,Object.assign(e.data,u)}function Vo(e){return!!(e.info.isComplex&&e.info.isFid)}function cd(e,n){return{once:!0,reduce:n}}var Go={name:"zeroFillingDimension1",label:"Zero filling on Dimension 1",domainUpdateRules:ld,apply:md,reduce:cd,isApplicable:Vo};import{matrixCreateEmpty as Jo,matrixMinMaxZ as $o,reimZeroFilling as gd}from"ml-spectra-processing";var dd={updateXDomain:!0,updateYDomain:!0};function ud(e,n){if(!_o(e))throw new Error("Zero filling on dimension 2 is not applicable on this data");let{data:{re:t,im:s}}=e,i=t.z,o=s.z,a=i.length,r=i[0].length,{nbPoints:l}=n,m=Jo({nbRows:l,nbColumns:r}),c=Jo({nbRows:l,nbColumns:r});for(let b=0;b<r;b++){let{re:h,im:D}=gd({re:T(i,b),im:T(o,b)},l);E(m,h,b),E(c,D,b)}let d=$o(m),g=$o(c),u={re:{...t,z:m,minZ:d.min,maxZ:d.max},im:{...s,z:c,minZ:g.min,maxZ:g.max}},{minY:p,maxY:C}=t,y=(C-p)/(a-1),f=p+y*(l-1);u.re.maxY=f,u.im.maxY=f,Object.assign(e.data,u)}function _o(e){let{isComplex:n,isFt:t,isFtDimensionOne:s}=e.info;return!!(n&&s&&!t)}function fd(e,n){return{once:!0,reduce:n}}var Ko={name:"zeroFillingDimension2",label:"Zero filling on Dimension 2",domainUpdateRules:dd,apply:ud,reduce:fd,isApplicable:_o};var te={zeroFillingDimension1:Go,zeroFillingDimension2:Ko,apodizationDimension1:Ni,apodizationDimension2:Ei,phaseCorrectionTwoDimensions:Xo,baselineCorrectionTwoDimensions:qi,digitalFilter2D:Ki,nusDimension2:Ro,symmetrizeCosyLike:Zo,fftDimension1:mo,fftDimension2:Co,blpDimension1:Zi,blpDimension2:Ji,flpDimension1:ho,flpDimension2:Oo,shift2DX:Lo,shift2DY:qo};function Qo(e){let{data:n,info:t}=e,{minX:s,maxX:i,minY:o,maxY:a}=t.isFt?n.rr:n.re,r=Math.abs(i-s)/1e4,l=Math.abs(a-o)/1e4;return{x:r,y:l}}function ea(e,n,t){let s=e.x||{from:0,to:0},i=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(s.from-o.from)<t.x&&Math.abs(s.to-o.to)<t.x&&Math.abs(i.from-a.from)<t.y&&Math.abs(i.to-a.to)<t.y)return!0;return!1}function ta(e){let n={x:0,y:0};if(e?.filters)for(let t of e.filters)t.name===te.shift2DX.name&&(n.x=t?.enabled?t.value.shift:0),t.name===te.shift2DY.name&&(n.y=t?.enabled?t.value.shift:0);return n}function pd(e,n,t){let{x:s,y:i}=e;if(n==="origin")return{...e,x:{...s,originalDelta:s.delta-t.x},y:{...i,originalDelta:i.delta-t.y}};if(s.originalDelta===void 0||i.originalDelta===void 0)throw new TypeError('originalDelta must exist when shiftTarget is "current"');return{...e,x:{...s,originalDelta:s.originalDelta,delta:s.originalDelta+t.x},y:{...i,originalDelta:i.originalDelta,delta:i.originalDelta+t.y}}}function Cd(e,n,t){let{x:s,y:i}=e;return n==="origin"?{x:{...s,originalFrom:s.from-t.x,originalTo:s.to-t.x},y:{...i,originalFrom:i.from-t.y,originalTo:i.to-t.y}}:{x:{...s,from:(s?.originalFrom||0)+t.x,to:(s?.originalTo||0)+t.x},y:{...i,from:(i?.originalFrom||0)+t.y,to:(i?.originalTo||0)+t.y}}}function yd(e,n,t){let{x:s,y:i,originalX:o=0,originalY:a=0}=e;return n==="origin"?{...e,originalX:s-t.x,originalY:i-t.y}:{...e,x:o+t.x,y:a+t.y}}function na(e,n,t={}){let{checkIsExisting:s=!0,shiftTarget:i="origin"}=t,o=ta(n),a=Qo(n);return s&&(e=e.filter(r=>!ea(r,n,a))),e.map(r=>{r.x=r.x||{from:0,to:0},r.y=r.y||{from:0,to:0};let l=r.signals.map(m=>{let{id:c,kind:d}=m,g;return m.peaks&&(g=m.peaks.map(u=>{let p=yd(u,i,o);return{...u,...p,id:u.id||crypto.randomUUID()}})),{...pd(m,i,o),peaks:g,id:c||crypto.randomUUID(),kind:ee(d)}});return{...r,id:r.id||crypto.randomUUID(),...Cd(r,i,o),signals:l,kind:ee(r.kind??l[0]?.kind)}})}import{WrapperMatrix2D as Hd}from"ml-matrix";import{xBoxPlot as sa}from"ml-spectra-processing";import{color as bd}from"d3-color";import{interpolateRgbBasis as hd}from"d3-interpolate";import{xMinMaxValues as Dd}from"ml-spectra-processing";function et(e,n){let{minMax:t=Dd(e),colors:s=["blue","cyan","yellow","red"]}=n,{min:i,max:o}=t,a=1/(o-i),r=[],l=hd(s);for(let m of e)r.push(bd(l((m-i)*a))?.formatHex());return r}function p6(e,n={}){let t=new Hd(e),s=xd(t),i=Object.keys(s);for(let o=1;o<t.columns;o++){let a=sa(t.getColumn(o));for(let r of i)s[r][o]=a[r]}return{...s,color:et(t.standardDeviation("column"),n)}}function xd(e){let n=sa(e.getColumn(0)),t={},s=Object.keys(n);for(let i of s)if(!t[i]){let o=new Float64Array(e.columns);o[0]=n[i],t[i]=o}return t}import{WrapperMatrix2D as Od}from"ml-matrix";import{xCorrelation as Sd}from"ml-spectra-processing";function D6(e,n,t={}){if(e.length===0||n<0||n>=e[0].length)throw new RangeError("Index should be between 0 and nbColumns - 1");let s=new Od(e);s.mean("column");let i=e.length,o=e[0].length,a=new Float64Array(i),r=new Float64Array(i),l=new Float64Array(o);for(let c=0;c<i;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 g=0;g<i;g++)r[g]=e[g][c];let d=Sd(a,r);d<m.min&&(m.min=d),d>m.max&&(m.max=d),l[c]=d}return{y:s.mean("column"),correlations:l,color:et(l,{minMax:m,...t})}}function O6(e,n=[]){let t=re(e);return!n.some(s=>t.some(i=>i.value===s))}function ia(e){let n=re(e);if(n.length===1)return n[0]}function j6(e){let n=ia(e);if(!n)throw new Error(`multiplet ${e} is not supported`);let{value:t,label:s}=n;return e===s?t:s}import{addMissingShape as jd}from"ml-gsd";import{getShape1D as Md}from"ml-peak-shape-generator";import{generateSpectrum as Pd}from"spectrum-generator";function oa(e,n){return n in e}function tt(e,n){let{frequency:t,convertTo:s,output:i=structuredClone(e)}=n,o=vd(s,t);for(let a of i)if(a.width=o(a.width),oa(a,"shape")){let r=a.shape;r.fwhm&&(r.fwhm=o(r.fwhm))}return i}function vd(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 nt(e,n){return tt(e,{...n,convertTo:"ppm"})}function aa(e,n){let{frequency:t,nbPoints:s=1024,shape:i}=n;if(!t)throw new Error("frequency is mandatory");let o=nt(e,{frequency:t});return Pd(o,{generator:{...Fd(o,n),nbPoints:s,shape:i}})}function Fd(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],s=e.at(-1),{from:i=t.x-t.width*2/n.frequency,to:o=s.x+s.width*2/n.frequency}=n;return{from:i,to:o}}function L6(e,n){let t=jd([e])[0],s=Md(t.shape).getFactor(),{from:i=t.x-e.width*s/n.frequency,to:o=t.x+e.width*s/n.frequency}=n;return aa([e],{...n,from:i,to:o})}import{xSequentialFillFromTo as Rd}from"ml-spectra-processing";function ra(e,n){let{from:t=0,to:s=10,nbPoints:i=1024,frequency:o=400,t2Relaxation:a=new Float64Array(e.length).fill(100)}=n,r=new Float64Array(i),l=new Float64Array(i),m=(s+t)/2,c=Math.abs(s-t),d=i/(c*o),g=Rd({size:i,from:0,to:d}),u=Math.PI*2;for(let p=0;p<e.length;p++){let{x:C,y}=e[p],f=a[p]*.001,b=u*o*(C-m);for(let h=0;h<i;h++)r[h]+=y*Math.exp(-g[h]/f)*Math.cos(b*g[h]),l[h]+=y*Math.exp(-g[h]/f)*Math.sin(b*g[h])}return{re:r,im:l}}import{linearSumAssignment as ca}from"linear-sum-assignment";import{Matrix as wd}from"ml-matrix";import{gaussianFct as Ad}from"ml-peak-shape-generator";import{xFindClosestIndex as la,xMaxValue as ga}from"ml-spectra-processing";function da(e,n,t={}){let s=structuredClone(e);s.sort((r,l)=>r.x-l.x);let i=s.map(r=>r.x),{markSolventPeaks:o=!1,solventZoneExtension:a=1.2}=t;for(let r of n){let l=r.peaks||Nd(r);l.sort((v,P)=>v.x-P.x);let m=la(i,l.at(-1).x+a),c=la(i,l[0].x-a),d=s.filter((v,P)=>P>=c&&P<=m),g=[],u=[],p=[];for(let v of d){let{peaks:P,delta:M}=ma(v,r,l),F=kd(P,d),R=0,w=0,j=0;for(let A=0;A<F.length;A++)w+=Math.abs(P[A].y-F[A].y),R+=Math.abs(P[A].x-F[A].x);F.length===0?(R=Number.MAX_SAFE_INTEGER,w=Number.MAX_SAFE_INTEGER,j=Number.MAX_SAFE_INTEGER):j=Ad(Math.abs(r.delta-M),.5),g.push(w),u.push(R),p.push(j)}let[C,y,f]=[g,u,p].map(v=>{let P=ga(v);return P===0?1:P}),b=-1,h=Number.MAX_SAFE_INTEGER,D=[];for(let v=0;v<u.length;v++){let P=(g[v]/C+u[v]/y+1-p[v]/f)/3;D.push(P),h>P&&(b=v,h=P)}if(h<0||b<0)return s;let{peaks:H}=ma(d[b],r,l),S=ua(H,d),{rowAssignments:O,gain:x}=ca(S,{maximaze:!1});if(x<0)return s;if(o)for(let v of O)s[v+c].kind="residualSolvent";else{O.sort((v,P)=>P-v);for(let v of O)s.splice(v+c,1)}}return s}function Nd(e,n={}){let t=oe([e]),s=Z(t),{frequency:i=400,maxClusterSize:o=8}=n;return s.clusters=V(s,{frequency:i,maxClusterSize:o}),U(s).filter(r=>r.x<1e3)}function ma(e,n,t){let s=structuredClone(t),i=e.x-n.delta;t.length>1&&t.length%2===0&&(i+=t[0].x);let o=ga(s.map(r=>r.y)),a=0;for(let r of s)r.x+=i,r.y/=o,a+=r.x;return{peaks:s,delta:a/s.length}}function kd(e,n){let t=ua(e,n),{rowAssignments:s,gain:i}=ca(t,{maximaze:!1});if(i===-1)return[];let o=[],a=Number.NEGATIVE_INFINITY;for(let r of s)a<n[r].y&&(a=n[r].y),o.push({...n[r]});for(let r of o)r.y/=a;return o}function ua(e,n){let t=n.length,s=e.length,i=new wd(s,t);for(let o=0;o<s;o++)for(let a=0;a<t;a++)i.set(o,a,Math.abs(e[o].x-n[a].x));return i}import{xyObjectCheck as Id,xyObjectMinMaxValues as Td}from"ml-spectra-processing";function fa(e,n){Id(e,{minLength:1});let{minX:t,maxX:s,thresholdFactor:i=.2}=n,{minY:o,maxY:a}=Td(e),r=Ed(o,a)*i,l=e[0],m=Number.MAX_SAFE_INTEGER;for(let c of e)if(Math.abs(c.y)>=r){let d=Math.min(c.x-t,s-c.x);d<m&&(m=d,l=c)}return l}function Ed(e,n){return Math.max(Math.abs(e),Math.abs(n))}function pa(e){return e.getAllAtoms()<1}import{Molecule as zd}from"openchemlib";function o8(e){return e?.match(/V[23]0/)?!pa(zd.fromMolfile(e)):!1}import{xyIntegration as Bd}from"ml-spectra-processing";function ve(e,n){return Math.abs(e.intensity*e.width/n*1.57)}function st(e,n){let t=0,s=0;for(let i of e)s+=Math.abs(Math.round(i.integralData.value));if(s!==n){t=n/s;for(let i of e)i.integralData.value*=t}}function ne(e,n,t={}){let{frequencyCluster:s=16,integrationSum:i=100,integralType:o="sum",frequency:a=400,nucleus:r="1H"}=t;if(n.length===0)return[];let l=Xd(n),m=Ca(l[0],a,r),c,d=[],g={x:Number.MIN_SAFE_INTEGER},u=s/a;for(let p of l){if(Math.abs(p.x-g.x)>u)m=Ca(p,a,r),p.kind&&(m.kind=p.kind),d.push(m);else{let C=p.x+p.width/a;m.stopX=Math.max(m.stopX,C),m.startX=Math.min(m.startX,C),m.nbPeaks++,m.peaks.push({x:p.x,intensity:p.y,width:p.width}),m.integralData.from=Math.min(m.integralData.from,p.x-p.width*3/a),m.integralData.to=Math.max(m.integralData.to,p.x+p.width*3/a)}g=p}for(let p of d){c=p.peaks;let C=p.integralData,y=0,f=0;for(let b of c){let h=ve(b,a);y+=b.x*h,f+=h}p.delta=y/f,o==="sum"?C.value=Bd(e,{from:C.from,to:C.to}):C.value=f}return i>0&&st(d,i),d}function Xd(e){let n={};for(let t of e)(n[t.kind??"signal"]??=[]).push(t);for(let t in n)n[t].sort((s,i)=>s.x-i.x);return Object.values(n).flat()}function Ca(e,n,t){return{id:crypto.randomUUID(),delta:Number.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 C8(e,n,t={}){let{frequency:s=400}=t,i=Te(structuredClone(e)),o=[];for(let l of i){let m=l.id;for(let c of l.signals||[]){let d=c.id;for(let g of c.peaks||[])o.push({...g,rangeID:m,signalID:d})}}let a=da(o,n,{markSolventPeaks:!0}),r=Ld(a);for(let l of i)if(l.signals)for(let m of l.signals){if(!r.includes(m.id))continue;let c=[],d=[];for(let y of a)if(y.signalID===m.id){let{signalID:f,rangeID:b,...h}=y;y.kind==="residualSolvent"?d.push(h):c.push(h)}let g=c.length>0?ne({x:[],y:[]},c,{integralType:"peak",frequency:s}):[];d.sort((y,f)=>y.x-f.x);let u=d[0].x,p=d.at(-1).x,C=ne({x:[],y:[]},d,{integralType:"peak",frequencyCluster:(p-u)*s,frequency:s});l.signals=[...ya(g),...ya(C),...l.signals.filter(y=>y.id!==m.id)]}return i}function Ld(e){let n=new Set;for(let t of e)t.kind==="residualSolvent"&&n.add(t.signalID);return Array.from(n)}function ya(e){return e.map(n=>({id:crypto.randomUUID(),delta:n.delta,kind:n.kind||"signal",multiplicity:n.multiplicity,integration:n.integralData.value,peaks:n.peaks.map(t=>{let{intensity:s,...i}=t;return{y:s,...i}}),js:n.nmrJs||[]}))}import{isAnyArray as Ud}from"is-any-array";import B from"numeral";import{xSum as qd}from"ml-spectra-processing";function ba(e,n){let t=e.reduce((s,i)=>{if(Number.isNaN(L[i]))throw new Error(`pattern ${i} is not in ${Object.keys(L).join(" ")}`);return s+L[i]},0);if(!Mt[t])throw new Error(`The joined pattern from ${e.join(",")} doesn't exist`);return n?.acsFormat?ze[t]:Mt[t]}var Vt=(e,n)=>e.localeCompare(n),Yd=(e,n)=>Vt(e.diaIDs.toSorted(Vt).join(" "),n.diaIDs.toSorted(Vt).join(" ")),Da=(e,n,t)=>Math.abs(e.coupling-n.coupling)<t,Wd=(e,n,t)=>Yd(e,n)===0&&Da(e,n,t);function ot(e,n={}){let{tolerance:t=.05,ignoreDiaIDs:s=!1,acsFormat:i=!1}=n;return!e.js||e.js.length<2?e:s?(Ha(e),ha(e,Da,{tolerance:t,acsFormat:i})):(Zd(e),ha(e,Wd,{tolerance:t,acsFormat:i}))}function ha(e,n,t){let{tolerance:s,acsFormat:i}=t;e.js.sort((r,l)=>l.coupling-r.coupling);let o=[e.js[0]],a=[o];for(let r=1;r<e.js.length;r++){let l=e.js[r],m=o.length-1;n(o[m],l,s)?o.push(l):(o=[l],a.push(o))}e.js=[];for(let r of a){let l="";try{l=ba(r.filter(C=>C.multiplicity).map(C=>C.multiplicity),{acsFormat:i})}catch{e.js.push(...r);continue}let m=qd(r.map(C=>C.coupling))/r.length,c=it(r.filter(C=>C.atoms).flatMap(C=>C.atoms)),d=it(r.filter(C=>C.assignment).flatMap(C=>C.assignment)).join(" "),g=it(r.filter(C=>C.diaIDs).flatMap(C=>C.diaIDs)),u=it(r.map(C=>C.pathLength)),p={coupling:m,multiplicity:l};g.length===1&&(p.diaIDs=g),u.length===1&&u[0]&&(p.pathLength=u[0]),d&&(p.assignment=d),c.length>0&&(p.atoms=c),e.js.push(p)}return e}function it(e){return Array.from(new Set(e))}function Zd(e){Ha(e);for(let n of e.js)if(!n.diaIDs)throw new Error("Missing diaIDs in coupling")}function Ha(e){if(!e.js)throw new Error("Missing JS data")}var Vd={h:{nucleus:"1H",deltaFormat:"0.00",couplingFormat:"0.0",observedFrequency:400},c:{nucleus:"13C",deltaFormat:"0.0",couplingFormat:"0.0",observedFrequency:100},f:{nucleus:"19F",deltaFormat:"0.00",couplingFormat:"0.0",observedFrequency:400}};function j8(e,n={}){let{nucleus:t="1H"}=n,s=t.toLowerCase().replaceAll(/[0-9]/g,""),i={...Vd[s],nucleus:t,ascending:!1,format:"IMJA",...n},o=Gd(e,n.ascending),a=Jd(o,{...i});return a.length>0?`${a}.`:a}var xa=e=>Math.min(e.from,e.to);function Gd(e,n=!1){let t=n?1:-1,s=structuredClone(e);s.sort((i,o)=>t*(xa(i)-xa(o)));for(let i of s)i.signals?.sort((o,a)=>t*(o.delta-a.delta));return s}function Jd(e,n){let t=$d(n);t.length===0&&(t="\u03B4 ");let s=[];for(let i of e)au(i,n.filter)||_d(i,s,n);return s.length>0?t+s.join(", "):""}function $d(e){let n=[],t=`${tu(e.nucleus)} NMR`;return e.solvent&&n.push(eu(e.solvent)),e.observedFrequency&&n.push(`${B(e.observedFrequency*1).format("0")} MHz`),n.length>0?t+=` (${n.join(", ")}): \u03B4 `:t+=": \u03B4 ",t}function _d(e,n,t){let s="",i=[],o=[e.from,e.to];if(e.signals&&(e.signals=e.signals.filter(a=>!t.filter||Sa(a))),e.signals&&e.signals.length>0){let a=e.signals;if(a.length>1){let r=B(Math.max(...o)),l=B(Math.min(...o));if(s+=`${l.format(t.deltaFormat)}-${r.format(t.deltaFormat)}`,s+=` (${Oa(e,t)}`,a.some(m=>m.multiplicity||m.js&&m.js.length>0))for(let m of a){i=[],m.delta!==void 0&&(s=nu(s),s+=B(m.delta).format(t.deltaFormat));let c={from:Number.MIN_SAFE_INTEGER,to:Number.MAX_SAFE_INTEGER};at(c,m,i,t),i.length>0&&(s+=` (${i.join(", ")})`)}s+=")"}else if(i=[],a[0].delta!==void 0)s+=B(a[0].delta).format(t.deltaFormat),at(e,a[0],i,t),i.length>0&&(s+=` (${i.join(", ")})`);else{let r=B(Math.max(...o)),l=B(Math.min(...o));s+=`${l.format(t.deltaFormat)}-${r.format(t.deltaFormat)}`,at(e,a[0],i,t),i.length>0&&(s+=` (${i})`)}}else{let a=B(Math.max(...o)),r=B(Math.min(...o));s+=`${r.format(t.deltaFormat)}-${a.format(t.deltaFormat)}`,at(e,{},i,t),i.length>0&&(s+=` (${i.join(", ")})`)}n.push(s)}function Oa(e,n){let t="";if(e.pubIntegral)t=String(e.pubIntegral);else if(e.integration){let{nucleus:s}=n;t=B(e.integration).format("0")+s.replaceAll(/[^a-zA-Z]/g,"")}return t}function Kd(e,n,t){let s=Oa(e,t);s.length>0&&n.push(s)}function Qd(e,n){let t=e.multiplicity;if(!t){let s=ot(e,{acsFormat:!0,tolerance:.05,ignoreDiaIDs:!0});t=Ve(s)}t.length>0&&n.push(t)}function at(e,n,t,s){for(let i of s.format)switch(i.toUpperCase()){case"I":Kd(e,t,s);break;case"M":Qd(n,t);break;case"A":ou(n,t);break;case"J":iu(n,t,s);break;default:throw new Error(`Unknow format letter: ${i}`)}}function eu(e){return e.replaceAll(/(?<num>[0-9]+)/g,"<sub>$<num></sub>")}function tu(e){return e.replaceAll(/(?<num>[0-9]+)/g,"<sup>$<num></sup>")}function nu(e){return e.length>0&&!/ $/.exec(e)&&!/\($/.exec(e)&&(e+=", "),e}function su(e){return e=e.replaceAll(/(?<atom>[A-Z][a-z]?)(?<num>[0-9]+)/g,"$<atom><sub>$<num></sub>"),e=e.replaceAll(/"(?<i>[^"]*)"/g,"<i>$<i></i>"),e}function iu(e,n,t){if(Ud(e.js)&&e.js.length>0){e.js.sort((i,o)=>o.coupling-i.coupling);let s=[];for(let i of e.js)i.coupling!==void 0&&s.push(B(i.coupling).format(t.couplingFormat));s.length>0&&n.push(`<i>J</i> = ${s.join(", ")} Hz`)}}function ou(e,n){e.assignment&&n.push(su(e.assignment))}function au(e,n=!0){return!(!n||!e.signals||e.signals.length===0||e.signals.some(t=>Sa(t)))}function Sa(e){return e?.kind==="signal"||!e?.kind}function R8(e){let n=[],t=["From","To","Integration","Delta","Assignment","Multiplicity"];for(let s=1;s<10;s++)t.push(`J Multiplicity ${s}`,`J Coupling ${s}`);n.push(t.join("	"));for(let s of e){let i=[s.from,s.to,s.integration||""];if(s.signals)for(let o of s.signals){let a=i.slice(0);if(a.push(o.delta,o.assignment||"",o.multiplicity||""),o.js)for(let r of o.js)a.push(r.multiplicity||"",r.coupling);n.push(a.join("	"))}else n.push(i.join("	"))}return n.join(`
-`)}import{xSequentialFillFromTo as ru,xSum as lu}from"ml-spectra-processing";import{SpectrumGenerator as mu}from"spectrum-generator";function cu(e){for(let n of e)if(!n.signals)throw new Error("range has not signals")}var gu=(e="")=>e.toUpperCase()==="13C"?{from:-5,to:206}:{from:-.5,to:10.5};function I8(e,n={}){cu(e);let{frequency:t=400,lineWidth:s=1,nbPoints:i=16*1024,shape:o={kind:"gaussian"}}=n,a=(d,g)=>{for(let u=0;u<i;u++)d[u]+=g[u]},{from:r,to:l}=pu(e,n),m={to:l,from:r,nbPoints:i,shape:o,lineWidth:s,frequency:t},c=new Float64Array(i);for(let d of e){let{integration:g,signals:u=[]}=d,{multiplicity:p=""}=d;if(p==="m"&&u.length===0){let{from:y,to:f}=d;u.push({delta:(y+f)/2,multiplicity:"m"})}let C=new Float64Array(i);for(let y of u){let{multiplicity:f}=y,b=f==="m"||f==="b"||f==="br s"?du([y],m).y:ke([y],m).y;va(b,[y]),a(C,b)}d.integration&&va(C,u,{integration:g}),a(c,C)}return{x:ru({from:r,to:l,size:i}),y:c}}function du(e,n){let{lineWidth:t,frequency:s,...i}=n,o=new mu(i),a=t*3/s;for(let r of e){let{multiplicity:l,delta:m,integration:c=1}=r;if(l==="b"||l==="br s")o.addPeak({x:m,y:c,width:a});else{let d=uu(m,{lineWidth:t,frequency:s});o.addPeaks(d)}}return o.getSpectrum()}function uu(e,n){let{frequency:t,lineWidth:s,intensities:i=[1,2,5,4,5,7,5,4,5,2,1]}=n,o=s/t,a=o*1.5,r=[],l=e-a*i.length/2;for(let m=0;m<i.length;m++)r.push({x:l+a*m,y:i[m],width:o});return r}function fu(e){return e.reduce((n,t)=>n+(t.integration??1),0)}function va(e,n,t={}){let{integration:s=fu(n)}=t,i=lu(e);if(i!==0){let o=s/i*1e6;for(let a=0;a<e.length;a++)e[a]*=o}}function pu(e,n){let{from:t,to:s}=gu(n.nucleus),i=Number.MAX_SAFE_INTEGER,o=Number.MIN_SAFE_INTEGER;for(let l of e)for(let m of l.signals||[])i>m.delta&&(i=m.delta),o<m.delta&&(o=m.delta);let{from:a=Math.min(i-.5,t),to:r=Math.max(o+.5,s)}=n;return{from:a,to:r}}import{levenbergMarquardt as Su}from"ml-levenberg-marquardt";import{getShape1D as vu}from"ml-peak-shape-generator";import{xMinMaxValues as Pu}from"ml-spectra-processing";import Cu from"ml-direct";function Pa(e,n,t){let{minValues:s,maxValues:i,directOptions:o={}}=t,a=yu(e,n),r=Cu(a,s,i,o),{optima:l}=r;return{error:r.minFunctionValue,iterations:r.iterations,parameterValues:l[0]}}function yu(e,n){let{x:t,y:s}=e,i=t.length;return o=>{let a=n(o),r=0;for(let l=0;l<i;l++)r+=(s[l]-a(t[l]))**2;return r}}import{getShape1D as hu}from"ml-peak-shape-generator";import{xyFindClosestPoint as Du}from"ml-spectra-processing";var Pe={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}};import{xMaxValue as bu}from"ml-spectra-processing";function ye(e,n){let{frequency:t,maxClusterSize:s=1}=n,i=oe(e),o=Z(i);o.clusters=V(o,{frequency:t,maxClusterSize:s});let a=U(o,n).filter(l=>l.x<1e3),r=bu(a.map(l=>l.y));for(let l of a)l.y/=r;return a}var Fa=["init","min","max","gradientDifference"];function ja(e,n,t,s){let i=0,o=[],{shape:a={kind:"gaussian"},baseline:r=t.min,lineWidth:l=1,frequency:m}=s,c=Hu({signals:n,data:e,shiftValue:r,frequency:m,range:t.range});for(let d of c){let{shape:g={...a}}=d;g.fwhm||(g.fwhm=l),g.fwhm/=m;let u=hu(g),p=["delta","intensity",...u.getParameters()],C={min:[],max:[],init:[],gradientDifference:[]};for(let D of p)for(let H of Fa)C[H].push(xu({signal:d,frequency:m,parameter:D,property:H,minMaxY:t,shapeFct:u}));for(let D of d.js||[])for(let H of Fa){let S="coupling",O=s?.parameters?.[S]?.[H];if(O)if(typeof O=="number")C[H].push(Fe(O,S,H,t,m,s.baseline));else{let v=O({jCoupling:D});C[H].push(Fe(v,S,H,t,m,s.baseline))}if(!Pe[S])throw new Error(`No default parameter for ${S}`);let x=Pe[S][H];C[H].push(x({jCoupling:D}))}let y=i,f=y+p.length-1,b=f+1,h=b+d.js.length-1;i+=h-y+1,o.push({shape:g,shapeFct:u,signal:d,parameters:p,propertiesValues:C,fromIndex:y,toIndex:f,fromIndexCoupling:b,toIndexCoupling:h})}return o}function Hu(e){let{signals:n,data:t,frequency:s,shiftValue:i,range:o}=e,a=r=>{let l=ye([r],{frequency:s,maxClusterSize:1}),m=l.reduce((d,g)=>g.y>d.y?g:d,l[0]),{y:c}=Du(t,m.x);return c};return n.map(r=>{let{intensity:l=a(r)}=r;return{...r,js:r.js||[],intensity:(l-i)/o}})}function xu(e){let{signal:n,frequency:t,parameter:s,property:i,minMaxY:o,shapeFct:a}=e,r=n?.parameters?.[s]?.[i];if(r)return Fe(r,s,i,o,t,e.baseline);let l=e?.parameters?.[s]?.[i];if(l){if(typeof l=="number")return Fe(l,s,i,o,t,e.baseline);{let c=l(n);return Fe(c,s,i,o,t,e.baseline)}}if(!Pe[s])throw new Error(`No default parameter for ${s}`);let m=Pe[s][i];return m({signal:n,shape:a})}function Fe(e,n,t,s,i,o){return n==="intensity"?t==="gradientDifference"?e:o!==void 0?(e-o)/s.range:(e-s.min)/s.range:n==="fwhm"?e/i:e}var Ou={maxClusterSize:1};function Ma(e,n){let t={...Ou,...n};return function(i){let o=[];for(let a of e){let r=i[a.fromIndex],l=i[a.fromIndex+1];for(let d=2;d<a.parameters.length;d++)a.shapeFct[a.parameters[d]]=i[a.fromIndex+d];let m=a.signal.js;for(let d=0;d<m.length;d++)m[d].coupling=i[a.fromIndexCoupling+d];let c=ye([{delta:r,js:m}],t);o.push(...c.map(d=>({intensity:l,shape:a.shapeFct,...d})))}return a=>{let r=0;for(let l of o){let{x:m,y:c,intensity:d,shape:g}=l;r+=c*d*g.fct(a-m)}return r}}}var Fu={damping:1.5,maxIterations:100,errorTolerance:1e-8},ju={iterations:25};function a7(e,n,t){let{optimization:s,simulation:i,...o}=t,a=Pu(e.y),r={...a,range:a.max-a.min},l=ja(e,n,r,{frequency:i.frequency,...o}),{baseline:m=r.min}=t,c=new Float64Array(e.y.length);for(let v=0;v<e.y.length;v++)c[v]=(e.y[v]-m)/r.range;let d=l.at(-1).toIndexCoupling+1,g=new Float64Array(d),u=new Float64Array(d),p=new Float64Array(d),C=new Float64Array(d),y=0;for(let v of l){for(let P=0;P<v.parameters.length;P++)g[y]=v.propertiesValues.min[P],u[y]=v.propertiesValues.max[P],p[y]=v.propertiesValues.init[P],C[y++]=v.propertiesValues.gradientDifference[P];for(let P=v.parameters.length;P<v.parameters.length+v.signal.js.length;P++)g[y]=v.propertiesValues.min[P],u[y]=v.propertiesValues.max[P],p[y]=v.propertiesValues.init[P],C[y++]=v.propertiesValues.gradientDifference[P]}let f=Ma(l,i),{kind:b,options:h}=s??{},[D,H]=b==="direct"?[Pa,ju]:[Su,Fu],O=D({x:e.x,y:c},f,{minValues:g,maxValues:u,initialValues:p,gradientDifference:C,...H,...h}).parameterValues,x=[];for(let v of l){let{fromIndexCoupling:P}=v,M=v.signal.js.map((A,N)=>(A.coupling=O[P+N],A)),F=O[v.fromIndex],R=ye([{delta:F,js:M}],i),w=O[v.fromIndex+1]*r.range+m,j=[];for(let{x:A,y:N}of R){let k={id:crypto.randomUUID(),x:A,y:w*N,width:0,shape:{...v.shape}};for(let X=2;X<v.parameters.length;X++)k.shape[v.parameters[X]]=O[v.fromIndex+X];k.shape.fwhm*=i.frequency,k.width=vu(k.shape).fwhmToWidth(k.shape.fwhm),j.push(k)}x.push({delta:F,js:M,shape:{...j[0].shape},intensity:w,peaks:j})}return x}import{xMean as Mu}from"ml-spectra-processing";var Ra=(e,n)=>e.localeCompare(n),Ru=(e,n)=>{let t=`${e.diaIDs.join(" ")}${e.pathLength}`,s=`${n.diaIDs.join(" ")}${n.pathLength}`;return Ra(t,s)};function wu(e){for(let n of e){if(!n.js)throw new Error("there is not js");if(!n.diaIDs)throw new Error("there is not diaIDs");for(let t of n.js){if(!t.diaIDs)throw new Error("there is not diaIDs");if(!t.pathLength)throw new Error("there is not pathLength")}}}function c7(e,n={}){wu(e);let{joinCouplings:t={}}=n,{tolerance:s,ignoreDiaIDs:i}=t,o=structuredClone(e),a={};for(let l of o){l.js.sort(Ru);let m=l.js.map(d=>`${d.diaIDs.join(" ")} ${d.pathLength}`);m.sort(Ra);let c=`${l.diaIDs.join(" ")} ${m.join(" ")}`;a[c]||(a[c]=[]),a[c].push(l)}let r=[];for(let l of Object.values(a)){let m=[];for(let p=0;p<l[0].js.length;p++){let C=l[0].js[p];m.push({diaIDs:C.diaIDs,pathLength:C.pathLength,multiplicity:C.multiplicity,coupling:Mu(l.map(y=>y.js[p].coupling))})}let c=0,d=0;for(let{delta:p,nbAtoms:C}of l)c+=p,d+=C||0;let g={id:crypto.randomUUID(),nbAtoms:d,delta:c/l.length,diaIDs:l[0].diaIDs,atoms:l.flatMap(p=>p.atoms||[]),js:m},u=l.map(p=>p.assignment).filter(Boolean).join(" ");u.length>0&&(g.assignment=u),r.push(g)}return r=r.map(l=>{let m=ot(l,{tolerance:s,ignoreDiaIDs:i});return m.js&&(m.multiplicity=m.js.length>0?m.js.map(c=>c.multiplicity).join(""):"s"),m}),r.sort((l,m)=>l.delta-m.delta),r}function C7(e,n){let{lineBroadening:t=1,from:s=0,to:i=10,nbPoints:o=1024,frequency:a=400,maxClusterSize:r=8}=n,l=Z(e);l.clusters=V(l,{frequency:a,maxClusterSize:r});let m=U(l,{frequency:a});return ra(m,{lineBroadening:t,from:s,to:i,nbPoints:o,frequency:a})}function Au(e){for(let n of e)if(!n.nbAtoms)throw new Error("nbAtoms is mandatory")}function h7(e,n={}){Au(e);let{tolerance:t=.05,frequency:s=400}=n,i=e.map(r=>({original:r}));for(let r of i){let l=Be(r.original,{frequency:s,tolerance:t});r.from=l.from,r.to=l.to}i.sort((r,l)=>r.from-l.from);let o=[],a={};for(let r of i)a.from===void 0||r.from>a.to?(a={id:crypto.randomUUID(),from:r.from,to:r.to,integration:r.original.nbAtoms,signals:[r.original]},o.push(a)):(a.integration+=r.original.nbAtoms,r.to>a.to&&(a.to=r.to),a.signals.push(r.original));return o}import{gyromagneticRatio as wa}from"gyromagnetic-ratio";function x7(e){if(e in wa)return e;if(e.toLowerCase()==="proton")return"1H";let n=e.replaceAll(/[^0-9]/g,"");if(!n)return e;for(let t in wa)if(t.includes(n))return t;return e}function P7(e,n={}){let{logger:t}=n,s={info:{dimension:1},ranges:[],acsString:e,normalized:e.replace(/\.\s*$/,"").replaceAll(/[\r\n\t]/g," ").replaceAll(/[;:]/g,",").replaceAll("}",")").replaceAll("{","(").replaceAll(/[\u2011\u2012\u2013\u2014\u2015\u2212]/g,"-")};return Iu(s),Nu(s,n),t?.info(`Found: ${s.ranges.length} ranges`),s}function Nu(e,n={}){let{logger:t}=n;for(let s of e.parts)if(s.toLowerCase().includes("nmr"))ku(e,s);else{e.info.frequency||(e.info.frequency=400,t?.warn("Frequency not defined, assuming 400 MHz")),e.info.nucleus||(e.info.nucleus="1H",t?.warn("Nucleus not defined, assuming 1H"));let i=Le(s,{...e.info,logger:t});i&&e.ranges.push(i)}}function ku(e,n){let t=Xe(n),s=t.before.replace(/[ -]*nmr[ -]*/i,"").replaceAll(/[ -]/g,"");if(/^[0-9]+[A-Z][a-z]?$/.exec(s)&&(e.info.nucleus=s),/^[A-Z][a-z]?[0-9]+$/.exec(s)&&(e.info.nucleus=s.replace(/^([A-Z][a-z]?)([0-9]+)$/,"$2$1")),t.inside){let i=t.inside.split(/[,]/),o=i.filter(r=>/[0-9]{2}/.exec(r));if(o.length>0){let r=o[0].replaceAll(/[^0-9]/g,"");r.length>1&&(e.info.frequency=Number(r))}let a=i.filter(r=>!r.match(/[0-9]{2}/));a.length>0&&(e.info.solvent=a[0].trim())}}function Iu(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 s=[],i="",o=0;for(let a of n)i+=a,o+=(a.match(/\(/g)||[]).length,o-=(a.match(/\)/g)||[]).length,o===0&&(s.push(i),i="");i&&s.push(i),s=s.filter(a=>!a.match(/^[,; ]*$/));for(let a=0;a<s.length;a++)s[a]=s[a].replace(/ *[,;]+$/,"").replaceAll(/  +/g," ").trim();e.parts=s}import{Matrix as Tu,SVD as Eu}from"ml-matrix";function M7(e,n){let{nbCoefficients:t,nbInputs:s,nbPoints:i}=n;if(e.length<s+t+i)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=[];for(let c=0;c<s;c++){let d=new Float64Array(t);for(let g=0;g<t;g++)d[g]=e[c+g+i+1];o.push(d)}let a=new Eu(o),r=new Float64Array(s);for(let c=0;c<s;c++)r[c]=e[c+i];let l=a.solve(Tu.from1DArray(r.length,1,r)).to1DArray(),{output:m=Float64Array.from(e)}=n;for(let c=0;c<i;c++){let d=0;for(let g=0;g<l.length;g++)d+=l[g]*m[g+i-c];m[i-c-1]=d}return{output:m,predicted:m.slice(0,i)}}import{reimPhaseCorrection as Ia,xMinValue as zu,xSubtract as Aa}from"ml-spectra-processing";import{analyseMultiplet as Na}from"multiplet-analysis";var ka={minimalResolution:.1,critFoundJ:.75,maxTestedJ:17,minTestedJ:1,takeBestPartMultiplet:!0,correctVerticalOffset:!0,symmetrizeEachStep:!1,decreasingJvalues:!0,makeShortCutForSpeed:!0};function N7(e,n){let{x:t}=e,{re:s,im:i}=structuredClone(e),{autoPhase:o,analyzer:a={}}=n;if(o&&i){let l=zu(s);l>0&&(s=Aa(s,l),i&&(i=Aa(i,l)));let m=Bu(s,i);s=Ia({re:s,im:i},Ta(m),0).re}let r={x:t,y:s};return a.debug?Na(r,{...ka,...a}):Na(r,{...ka,...a})}function Bu(e,n){let t=-180,s=180,i=6,o=10,a=0,r=Number.MAX_SAFE_INTEGER;for(;o>0;){let l=(s-t)/(i+1);for(let m=t;m<=s;m+=l){let c=Ia({re:e,im:n},Ta(m),0),d=Xu(c.re);d<r&&([r,a]=[d,m])}t=a-l,s=a+l,o--}return a}function Ta(e){return e*Math.PI/180}function Xu(e){let n=0;for(let t of e)t<0&&(n-=t);return n}import{gsd as Lu,joinBroadPeaks as qu,optimizePeaks as Yu,setShape as Wu}from"ml-gsd";import{savitzkyGolay as Zu}from"ml-signal-processing";import{xAbsoluteMedian as Uu,xMaxAbsoluteValue as Ba,xNoiseSanPlot as Vu,xWhittakerSmoother as Gu,xyExtract as Ju}from"ml-spectra-processing";function rt(e,n){return tt(e,{...n,convertTo:"hz"})}function _(e,n){let{from:t,to:s,frequency:i,noiseLevel:o,thresholdFactor:a=3,minMaxRatio:r=.05,broadRatio:l=25e-5,useSanPlot:m=!1,smoothY:c=!0,optimize:d=!1,groupingFactor:g=2,factorLimits:u=2,realTopDetection:p=!0,shape:C={kind:"gaussian"},optimization:y={kind:"lm"},broadWidth:f=.25,sgOptions:b={},direction:h="positive",peakDetectionAlgorithm:D="auto",sensitivity:H=100}=n,S=1/i/(e.x[1]-e.x[0]),O=Math.max(Math.round(S/2),5),{windowSize:x=O-O%2+1,polynomial:v=3}=b;if(!x)throw new $t({windowSize:x,ws:O,pointsPerHz:S,frequency:i,x:e.x.slice(0,2),sgOptions:b,autoWindowSizeFormula:"ws - (ws % 2) + 1",pointsPerHzFormula:"1 / frequency / (x[1] - x[0])"});if(e.x.length<x)return[];let P,{maxAbsDdY:M}=n;if(t!==void 0&&s!==void 0){if(!("maxAbsDdY"in n)){let j=Zu(e,{windowSize:x,polynomial:v,derivative:2});M=Ba(j.data.y)}P=Ju(e,{zones:[{from:t,to:s}]})}else P=e;Ku(H);let F=H!==100?Gu(P.y,{lambda:50.1-H/2,maxIterations:1}):P.y,R=_u(P.y,{noiseLevel:o,useSanPlot:m,thresholdFactor:a}),w={shape:C,smoothedY:F,maxAbsDdY:M,frequency:i,broadWidth:f,optimize:d,factorLimits:u,groupingFactor:g,maxCriteria:!0,peakDetectionAlgorithm:D,sgOptions:{windowSize:x,polynomial:v},minMaxRatio:r,broadRatio:l,noiseLevel:R.positive,smoothY:c,optimization:y,realTopDetection:p};switch(h){case"positive":return Jt(P,w);case"negative":return Ea(P,R,w);case"both":return[...Jt(P,w),...Ea(P,R,w)];default:{let j=h;throw new Error(`Unknown distribution ${j}`)}}}function Ea(e,n,t){return t.noiseLevel=n.negative,t.maxCriteria=!1,Jt(e,t)}function Jt(e,n){let{shape:t,maxAbsDdY:s,smoothedY:i,frequency:o,broadWidth:a,optimize:r,maxCriteria:l,groupingFactor:m,factorLimits:c,sgOptions:d,minMaxRatio:g,broadRatio:u,noiseLevel:p,smoothY:C,optimization:y,realTopDetection:f,peakDetectionAlgorithm:b}=n,h=Lu({...e,y:i},{sgOptions:d,maxCriteria:l,minMaxRatio:g,noiseLevel:p,smoothY:C,realTopDetection:f,peakDetectionAlgorithm:b}),D=Wu(h,{output:h,shape:t}),H=a?qu(D,{shape:t,broadWidth:a,optimization:y,broadRatio:$u(h,{maxAbsDdY:s,broadRatio:u})}).map(Gt):D.map(Gt);return rt(r?Yu(e,H,{shape:t,groupingFactor:m,factorLimits:c,optimization:y}).map(Gt):H,{frequency:o})}function $u(e,n={}){let{maxAbsDdY:t,broadRatio:s=.0025}=n;if(t&&e.length>0){let i=Ba(e.map(o=>o.ddY));return s*t/i}return s}function za(e){return{positive:e,negative:-e}}function _u(e,n){let{noiseLevel:t,useSanPlot:s,thresholdFactor:i}=n;return t?za(t):s?Vu(e,{factorStd:i}):za(Uu(e)*i)}function Gt(e){let{id:n,shape:t,x:s,y:i,width:o}=e;return{id:n,x:s,y:i,width:o,shape:t}}var $t=class extends Error{data;constructor(n){super("windowSize must be an odd integer >= 5, check data property of this error for contextual information"),this.data=n}};function Ku(e){if(e<1||e>100)throw new RangeError("The value of sensitivity should lie between (1, 100)")}import{xGetFromToIndex as Sf,xyMaxYPoint as vf}from"ml-spectra-processing";function Xa(e){e.sort((n,t)=>n.from-t.from);for(let n=0;n<e.length-1;n++){let t=e[n],s=e[n+1];t.to>s.from&&(t.id=crypto.randomUUID(),t.to=Math.max(s.to,t.to),t.signals&&s.signals&&(t.signals=t.signals.concat(s.signals)),t.integration!==void 0&&(t.integration+=s.integration||0),e.splice(n+1,1),n--)}return e}var lt=["s","d","t","q","quint","h","sept","o","n"];var Qu={jAxis:"x",intensity:"intensity"};function ef(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 Wa={compilePattern:(e,n={})=>{let{jAxisKey:t=Qu,symRatio:s=2.5}=n,i=rf(e,{...n,symRatio:s,maxError:2.5,iteration:1,jAxisKey:t});if(i.multiplicity="m",i.asymmetric=!0,ef(i),i.symRank>=.95&&i.peaksComp.length<32){i.asymmetric=!1;let o,a,r,l=1,m=[];for(let c=0;c<9;c++){let d=lf(i,c),g=!1;if(d.length===1&&c===0)g=!0;else if(d.length<=1)continue;let u=af(d);a=2**c;let p=null,C=1;for(;!g&&(p=of(u,a))!==null&&C<400;){let y=new Array(p.length);l=1;for(let D=0;D<p.length;D++){y[D]=new Array(p[D]);for(let H=0;H<p[D];H++)y[D][H]=l++}m=[];let f=1;m.push(d[1].x-d[0].x),o=d[0].x,y[0].splice(0,1),y[1].splice(0,1),l=1;let b=2;for(r=2**c-1;m.length<c&&b<r&&l<d.length;){for(C+=1,f++;l<d.length&&y[l].length===0;)l++;if(l<d.length){m.push(d[l].x-d[0].x),y[l].splice(0,1),b++;for(let D=2;D<=f;D++){let H=0;for(let S=0;S<D;S++)H+=m[S];for(let S=1;S<y.length;S++)if(Math.abs(d[S].x-(o+H))<.25){y[S].splice(0,1),b++;break}}}}let h=sf(m);g=!0;for(let D=0;D<h.length;D++)h[D].intensity!==p[D]&&(g=!1)}g&&tf(i,m)}}for(let o of i.peaksComp)o.x/=i.observe,o.width*=i.observe;return i}};function tf(e,n){let t=e.peaksComp,s=t.length;e.startX=t[0].x/e.observe-t[0].width,e.stopX=t[s-1].x/e.observe+t[s-1].width,e.integralData.from=t[0].x/e.observe-t[0].width*3,e.integralData.to=t[s-1].x/e.observe+t[s-1].width*3,e.maskPattern=e.mask2,e.multiplicity=nf(e,n),e.pattern=e.multiplicity}function nf(e,n){let s="",i=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?i++:(o.push({coupling:Math.abs(n[r]),multiplicity:lt[i]}),s+=lt[i],i=1);let a=n.length-1;o.push({coupling:Math.abs(n[a]),multiplicity:lt[i]}),s+=lt[i],e.nmrJs=o}else s="s",Math.abs(e.startX-e.stopX)*e.observe>16&&(s="br s");return s}function sf(e){let t=[{x:0,intensity:2**e.length}];for(let s of e)for(let i=t.length-1;i>=0;i--)t.push({x:t[i].x+s/2,intensity:t[i].intensity/2}),t[i].x=t[i].x-s/2,t[i].intensity=t[i].intensity/2;t.sort((s,i)=>s.x-i.x);for(let s=t.length-2;s>=0;s--)Math.abs(t[s].x-t[s+1].x)<.1&&(t[s].intensity+=t[s+1].intensity,t.splice(s+1,1));return t}function of(e,n){let t=Math.ceil(e.values.length*.5),s=e.values.length,i=0,o;for(;i!==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;i=0;for(let a=0;a<t;a++)i+=e.values[a][e.currentIndex[a]]*2;e.values.length%2!==0&&(i-=e.values[t-1][e.currentIndex[t-1]])}if(i===n){let a=new Array(s);for(let r=0;r<t;r++)a[r]=e.values[r][e.currentIndex[r]],a[s-r-1]=e.values[r][e.currentIndex[r]];return a}return null}function af(e){let n=new Array(e.length),t=new Array(e.length),s,i;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++){s=Math.round(e[o].intensity*.85),i=Math.round(e[o].intensity*1.15),n[o]=[];for(let a=s;a<=i;a++)n[o].push(a);t[o]=0}return{values:n,currentIndex:t,active:0}}function rf(e,n){let t=_t(e,n);if(!t.peaksComp)throw new Error("internal peaksComp was not created");let s=t.peaksComp,i=t.mask,o=e.delta;e.delta=(e.peaks[0].x+e.peaks.at(-1).x)/2;let a=_t(e,n);if(!a.peaksComp)throw new Error("internal peaksComp was not created");return a.peaksComp.length>s.length?a:(e.delta=o,e.peaksComp=s,e.mask=i,t)}function _t(e,n){let{symRatio:t,iteration:s,jAxisKey:{jAxis:i,intensity:o}}=n,a=structuredClone(e),r,l,m,c,d,g=new Array(a.peaks.length);for(let x=0;x<g.length;x++){let v=a.peaks[x];g[x]={x:v[i]*a.observe,intensity:v[o],width:v.width/a.observe}}for(let x=g.length-2;x>=0;x--)Math.abs(g[x].x-g[x+1].x)<.25&&(g[x].x=g[x].x*g[x].intensity+g[x+1].x*g[x+1].intensity,g[x].intensity=g[x].intensity+g[x+1].intensity,g[x].x/=g[x].intensity,g[x].intensity/=2,g[x].width+=g[x+1].width,g.splice(x+1,1));a.peaksComp=g;let u=g.length,p=new Array(u);a.mask=p;let C=0,y=g.length-1,f=a.delta*a.observe,b=[(g[0].x+g[u-1].x)/2,1],h=Math.min(La(Math.abs(f-b[0])),n.maxError),D=0;for(let x=0;x<u;x++)p[x]=!0,D+=g[x].intensity;for(;C<=y;){if(p[C]=!0,p[y]=!0,C===y)u>2&&Math.abs(g[C].x-f)>h&&(p[C]=!1);else if(r=Math.max(g[C].intensity,g[y].intensity),l=Math.min(g[C].intensity,g[y].intensity),c=r/l,c>t)g[C].intensity===l?(p[C]=!1,y++):(p[y]=!1,C--);else{let x=Math.abs(g[C].x-f),v=Math.abs(g[y].x-f);Math.abs(x-v)<h?(m=Math.min(g[C].intensity,g[y].intensity),d=Math.min(g[C].width,g[y].width),g[C].intensity=m,g[y].intensity=m,g[C].width=d,g[y].width=d,b=[b[0]+(g[y].x+g[C].x)/2,b[1]+1]):Math.max(x,v)===v?(p[y]=!1,C--):(p[C]=!1,y++)}if(C++,y--,s===1&&(f=qa(g,p),Number.isNaN(f)))return a.symRank=0,a;h=La(Math.abs(f-b[0]/b[1]))}for(let x=u-1;x>=0;x--)p[x]===!1&&g.splice(x,1);if(f=qa(g),Number.isNaN(f))return a.symRank=0,a;a.delta=f/a.observe;let H=0,S=0;if(g.length>1){for(let x=Math.ceil(g.length/2)-1;x>=0;x--)H+=(3+Math.min(Math.abs(g[x].x-f),Math.abs(g[g.length-1-x].x-f)))/(3+Math.max(Math.abs(g[x].x-f),Math.abs(g[g.length-1-x].x-f)))*g[x].intensity,S+=g[x].intensity;H/=S}else g.length===1&&(H=1);let O=0;for(let x of g)O+=x.intensity;if(H-=(D-O)/D*.12,H>.8&&H<.97&&s<2)return _t(a,{...n,maxError:1,iteration:2});if(g.length>1){let x;for(let v=Math.ceil(g.length/2)-1;v>=0;v--)x=(g[v].x-g[g.length-1-v].x)/2,g[v].x=f+x,g[g.length-1-v].x=f-x}return a.symRank=H,a}function La(e){let n=e*2.5;return n<.75&&(n=.75),n>3&&(n=3),n}function lf(e,n){let t=structuredClone(e.peaksComp),s=0,i=0;for(let a of t)s+=a.intensity;s=2**n/s,e.mask2=e.mask.slice();let o=e.mask2.length-1;for(let a=t.length-1;a>=0;a--){for(t[a].intensity*=s;o>=0&&!e.mask2[o];)o--;t[a].intensity<.75?(t.splice(a,1),e.mask2[o]=!1):i+=t[a].intensity,o--}i=2**n/i;for(let a=t.length-1;a>=0;a--)t[a].intensity*=i;return t}function qa(e,n=[]){let t=0,s=0,i;if(n.length>0)for(let o=0;o<e.length;o++)n[o]&&(i=Ya(e[o]),t+=i,s+=i*e[o].x);else for(let o of e)i=Ya(o),t+=i,s+=i*o.x;return s/t}function Ya(e){return Math.abs(e.intensity*e.width*1.57)}function mf(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")}function be(e,n,t={}){let{solvent:s,symRatio:i=1.5,integrationSum:o=100,joinOverlapRanges:a=!0,clean:r=.4,compile:l=!1,integralType:m="sum",frequency:c=400,frequencyCluster:d=16,keepPeaks:g=!1,nucleus:u="1H"}=t,p={solvent:s,integrationSum:o,integralType:m,frequencyCluster:d,frequency:c,nucleus:u};if(n.length===0)return[];e.x[0]>e.x[1]&&(e.x=e.x.toReversed(),e.y=e.y.toReversed());let{peaks:C,solventSignals:y}=cf(e,n,p),f=ne(e,C,p);if(r)for(let h=0;h<f.length;h++)Math.abs(f[h].integralData.value)<r&&f.splice(h,1);if(l){let h,D;for(let H=0;H<f.length;H++){f[H]=Wa.compilePattern(f[H],{symRatio:i});let S=f[H];if(S.maskPattern&&S.multiplicity!=="m"&&S.multiplicity!==""){mf(S),h=0,D=0;let O=[];for(let x=S.maskPattern.length-1;x>=0;x--)if(D+=ve(S.peaks[x],c),!S.maskPattern[x]){let v=S.peaks.splice(x,1)[0];O.push({x:v.x,y:v.intensity,width:v.width}),S.mask.splice(x,1),S.mask2.splice(x,1),S.maskPattern.splice(x,1),S.nbPeaks--,h+=ve(v,c)}if(O.length>0){h=h*S.integralData.value/D,S.integralData.value-=h;let x=[];for(let P=O.length-1;P>=0;P--)x.push(O[P]);p.integrationSum=Math.abs(h);let v=ne(e,x,p);for(let P of v)f.push(P)}}}st(f,o)}if(f.push(...y),f.sort((h,D)=>h.delta-D.delta),r)for(let h=f.length-1;h>=0;h--)Math.abs(f[h].integralData.value)<r&&f.splice(h,1);let b=[];for(let h=0;h<f.length;h++){let D=f[h],H={id:crypto.randomUUID(),from:D.integralData.from,to:D.integralData.to,integration:D.integralData.value},S={delta:D.delta,kind:D.kind||"signal",multiplicity:D.multiplicity,assignment:D.assignment};g&&(S.peaks=D.peaks.map(O=>{let{intensity:x,...v}=O;return{y:x,...v}})),D.nmrJs&&(S.js=D.nmrJs),H.signals=[S],b[h]=H}return a&&(b=Xa(b)),b}function cf(e,n,t){let s=[],i=[];for(let c of n)["nmrSolvent","residualSolvent"].includes(c.kind||"")?s.push(c):i.push(c);if(s.length===0)return{peaks:i,solventSignals:[]};let{solvent:a,...r}=t,m=ne(e,s,{...r,frequencyCluster:50}).map(c=>({...c,assignment:a}));return{peaks:i,solventSignals:m}}import{xMaxValue as gf}from"ml-spectra-processing";var Za=[{names:["CD2Cl2"],smiles:"[2H]C([2H])(Cl)Cl",ranges:[{signals:[{delta:53.5,assignment:"CD2",js:[{spin:1,nbCouplings:2,coupling:27.6}]}],from:53.73,to:54.73}],nucleus:"13C",solvent:"cd2cl2"},{names:["CDCl3"],smiles:"[2H]C(Cl)(Cl)Cl",ranges:[{signals:[{delta:77,assignment:"CD",js:[{spin:1,nbCouplings:1,coupling:32.2}]}],from:76.58,to:77.45}],nucleus:"13C",solvent:"cdcl3"},{names:["DMSO-d6"],smiles:"C([2H])([2H])([2H])S(=O)C([2H])([2H])[2H]",ranges:[{signals:[{delta:40,assignment:"CD3",js:[{spin:1,nbCouplings:3,coupling:21}]}],from:39.15,to:40.78}],nucleus:"13C",solvent:"dmso"},{names:["C6H6","Benzene"],smiles:"",ranges:[{signals:[{delta:127.7,assignment:"CD",js:[{spin:1,nbCouplings:1,coupling:24.26}]}],from:127.45,to:127.92}],nucleus:"13C",solvent:"c6h6"}];function df(e,n){let{frequency:t,solventFeatures:s,tolerance:i=.1,minScore:o=.99}=n,{delta:a,js:r}=s.ranges[0].signals[0],l=bf(r[0],t),m=e.map(pf),c=ff(m,l,{delta:a,minScore:o,tolerance:i});if(c.length>0)for(let d of c[0].peaks){let g=m.findIndex(u=>u.id===d.id);m[g].kind="nmrSolvent"}return m}function Ua(e,n){let{solvent:t="",logger:s,...i}=n,o=uf(t);return o?df(e,{...i,solventFeatures:o}):(s&&s.error(`There is not support for solvent: ${t}`),e)}function uf(e){let n=e.toLocaleLowerCase();return n==="(cd3)2so"&&(n="dmso"),Za.find(s=>s.solvent===n)}function ff(e,n,t){let s=[],{delta:i,minScore:o=.7,tolerance:a=.1}=t,[r,l=r]=[n[0],n.at(-1)],m=i+r.x-1,c=i+l.x+1,d=e.filter(g=>g.x>=m&&g.x<=c).toSorted((g,u)=>g.x-u.x);for(let g of d){let u=n.map(b=>b.x).toSorted((b,h)=>b-h),p=u.indexOf(0);if(p===-1)continue;let C=[];for(let b=p-1;b>=0;b--){let h=u[b],D=g.x+h,H=[];for(let S of d){if(S.id===g.id||H.includes(S))continue;Math.abs(S.x-D)<a&&H.push(S)}C.push(H)}let y=[];for(let b=p+1;b<u.length;b++){let h=u[b],D=g.x+h,H=[];for(let S of d){if(S.id===g.id||H.includes(S))continue;Math.abs(S.x-D)<a&&H.push(S)}y.push(H)}let f=yf([...C.toReversed(),[g],...y]);for(let b of f){let h=Cf(b,n,g);h>=o&&s.push({peaks:b,centerPeak:g,score:h})}}return s.toSorted((g,u)=>u.score-g.score)}function pf(e){return{id:crypto.randomUUID(),...e}}function Cf(e,n,t){let s=Math.max(...e.map(a=>a.y)),i=e.map(a=>({x:a.x-t.x,y:a.y/s*100}));i.toSorted((a,r)=>a.x-r.x);let o=[...n].toSorted((a,r)=>a.x-r.x);if(i.length!==o.length){let a=Math.min(i.length,o.length),r=0;for(let l=0;l<a;l++){let m=Math.abs(i[l].x-o[l].x),c=Math.abs(i[l].y-o[l].y),d=Math.max(0,1-m),g=Math.max(0,1-c/100);r+=d*.4+g*.6}return r/a}else{let a=0;for(let r=0;r<i.length;r++){let l=Math.abs(i[r].x-o[r].x),m=Math.abs(i[r].y-o[r].y),c=Math.max(0,1-l),d=Math.max(0,1-m/100);a+=(c+d)/2}return a/i.length}}function yf(e){let n=[[]];for(let t of e){let s=[];for(let i of n)for(let o of t)s.push([...i,o]);n=s}return n}function bf(e,n){let{spin:t,nbCouplings:s,coupling:i}=e,o=hf(s,t),a=i/n,r=-(o.length-1)/2*a,l=[],m=gf(o);for(let c=0;c<o.length;c++)l.push({y:o[c]/m*100,x:r+a*c});return l}function hf(e,n=1){if(e===0)return[1];let t=2*n+1,s;if(t===2){s=[1];for(let i=0;i<e-0;i++)s.push(s[i]*(e-i-0)/(i+1));return s}else{if(s=[1],e===0)return s;for(let o=0;o<t-1;o++)s.push(1);let i=s;for(let o=0;o<e-1;o++){s=[];for(let a=0;a<t;a++)if(a===0)for(let r of i)s.push(r);else{for(let r=0;r<i.length-1;r++)s[r+a]+=i[r];s.push(1)}i=s}return s}}function Va(e,n){let{impurities:t={},peakPicking:s,ranges:i={},identifyNMRSolvent:o=!0}=n,{frequency:a}=s,{solvent:r}=t,l=_(e,s);return o&&(l=Ua(l,{solvent:r,frequency:a,tolerance:1})),be(e,l,{solvent:r,...{frequencyCluster:0,joinOverlapRanges:!1},...i})}function Ga(e,n){let{peakPicking:t,ranges:s}=n,i=_(e,t);return be(e,i,s)}var Df={"\u2080":"0","\u2081":"1","\u2082":"2","\u2083":"3","\u2084":"4","\u2085":"5","\u2086":"6","\u2087":"7","\u2088":"8","\u2089":"9"};function Kt(e){return e.replaceAll(/[₀₁₂₃₄₅₆₇₈₉]/g,t=>Df[t])}var he={};for(let e of ds){let{names:n=[],ranges:t}=e,s=Kt(e.solvent).toLocaleLowerCase();he[s]||(he[s]={});let i=he[s],o=n.map(Kt);for(let a of o){i[a]||(i[a]=[]);let r=i[a];for(let{signals:l=[]}of t)for(let m of l){let{delta:c,assignment:d="",js:g=[],multiplicity:u=""}=m;r.push({shift:c,proton:d,coupling:g.length>0?g[0].coupling:0,multiplicity:u})}}}var Hf=["water"];function Ja(e,n={}){let{error:t=.025,solvent:s,frequency:i=400}=n,o=structuredClone(e),a=Of(s);if(!a)return o;for(let r=o.length-1;r>=0;r--){let l=o[r];xf({...l,width:l.width/i},a,t)&&(o[r].kind="impurity")}return o}function xf(e,n,t){let s=t+e.width;for(let i of Hf){let o=n[i];for(let a of o)if(Math.abs(a.shift-e.x)<s)return!0}return!1}function Of(e=""){if(!e)return null;let n=e.toLocaleLowerCase();return n==="(cd3)2so"&&(n="dmso"),n==="meod"&&(n="cd3od"),he[n]?he[n]:null}function $a(e,n){let{impurities:t={},peakPicking:s,ranges:i={},identifyImpurities:o=!1}=n,{frequency:a}=s,{solvent:r}=t,l=_(e,s);return o&&(l=Ja(l,{...t,frequency:a})),be(e,l,{compile:!0,solvent:r,...i})}function Hh(e,n){let{from:t,to:s}=n.peakPicking,{fromIndex:i,toIndex:o}=Sf(e.x,{from:t,to:s}),a=n.peakPicking.sgOptions?.windowSize??7;if(o-i<=a)return n.logger?.info("Too small window for accurate multiplicity determination"),[{from:e.x[i],to:e.x[o],signals:[{delta:vf(e,{fromIndex:i,toIndex:o}).x,multiplicity:"",js:[]}]}];let{ranges:r={}}=n,{nucleus:l=""}=r;switch(l){case"1H":return $a(e,n);case"13C":return Va(e,n);default:return Ga(e,n)}}import{BaseRegression as Pf}from"ml-regression-base";import{SimpleLinearRegression as Ff}from"ml-regression-simple-linear";import{xyCheck as jf}from"ml-spectra-processing";function Ph(e,n){jf(e,{minLength:2});let{x:t,y:s}=e,{gyromagneticRatio:i,gradientPulseDuration:o,timeCorrection:a}=n,r=new Float64Array(t.length),l=new Float64Array(t.length);for(let p=0;p<t.length;p++)r[p]=Math.log(s[p]),l[p]=t[p]**2;let m=new Ff(l,r),{slope:c,intercept:d}=m.toJSON(),g=-c/a/(i*o)**2,u=Math.exp(d);return{regression:new Qt(g,u,n),coefficient:g,signalAbsenseDiffussion:u}}var Qt=class extends Pf{coefficient;signalAbsenseDiffussion;gyromagneticRatio;gradientPulseDuration;timeCorrection;constructor(n,t,s){let{gyromagneticRatio:i,gradientPulseDuration:o,timeCorrection:a}=s;super(),this.coefficient=n,this.signalAbsenseDiffussion=t,this.gyromagneticRatio=i,this.gradientPulseDuration=o,this.timeCorrection=a}_predict(n){return this.signalAbsenseDiffussion*Math.exp(-this.timeCorrection*this.coefficient*(n*this.gyromagneticRatio*this.gradientPulseDuration)**2)}};import{levenbergMarquardt as Mf}from"ml-levenberg-marquardt";import{BaseRegression as Rf}from"ml-regression-base";import{xyCheck as wf}from"ml-spectra-processing";var Af={damping:1.5,maxIterations:100,errorTolerance:1e-8};function wh(e,n={}){wf(e,{minLength:2});let{optimization:t={}}=n,{options:s={},shapeFunc:i=Nf}=t,{x:o,y:a}=e,r=o.length-1,l=o[r],m=a[r],c=[a[0]-a[0]*.5,0],d=[m+m*.5,l],g=[m,(c[1]+d[1])*.5],u=Mf(e,i,{initialValues:g,minValues:c,maxValues:d,...Af,...s}),[p,C]=u.parameterValues;return{relaxationT1:C,fullMagnetization:p,regression:new en(p,C)}}function Nf(e){let[n,t]=e;return s=>n*(1-2*Math.exp(-s/t))}var en=class extends Rf{fullMagnetization;relaxationT1;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 kf}from"ml-regression-exponential";import{xyCheck as If}from"ml-spectra-processing";function Ih(e){If(e,{minLength:2});let{x:n,y:t}=e,s=new kf(n,t),{A:i,B:o}=s.toJSON();return{regression:s,rateConstant:i,initialConcentration:o}}import{optimizePeaks as Tf}from"ml-gsd";function Xh(e,n,t){let{frequency:s}=t,i=nt(n,{frequency:s}),o=Tf(e,i,t);return rt(o,{frequency:s,output:o})}function Wh(e,n={}){let{thresholdFactor:t=.2,frequency:s=600}=n,i=_(e,{frequency:s,direction:"both"});return fa(i,{thresholdFactor:t,minX:e.x[0],maxX:e.x.at(-1)})}import{isAnyArray as Gf}from"is-any-array";import*as ct from"ml-matrix-convolution";import*as ar from"ml-matrix-peaks-finder";import{simpleClustering as Jf}from"ml-simple-clustering";function _a(e,n={}){let{output:t=structuredClone(e)}=n;for(let s of t)"id"in s||(s.id=crypto.randomUUID());return t}import{levenbergMarquardt as Ef}from"ml-levenberg-marquardt";import{Gaussian2D as zf}from"ml-peak-shape-generator";var mt=[-1,-1,-1,0,0,1,1,1],tn=[-1,0,1,-1,1,-1,0,1],Bf=[-2,-2,-2,-2,-2,-1,-1,0,0,1,1,2,2,2,2,2],Xf=[-2,-1,0,1,2,-2,2,-2,2,-2,2,-2,-1,0,1,2];function Qa(e,n){let{nCols:t,absoluteData:s,originalData:i,minX:o,maxX:a,minY:r,maxY:l}=n,m=[];for(let c of e){let d=Math.round(c.x),g=Math.round(c.y),u=d+g*t,{index:p,isMax:C}=Ka(s,{xIndex:d,yIndex:g,nCols:t,shell:1});u=C?p:Ka(s,{xIndex:d,yIndex:g,nCols:t,shell:2}).index;let y=Lf(i,{nCols:t,index:u,minY:r,maxY:l,minX:o,maxX:a});m.push(y)}return m}function Ka(e,n){let{xIndex:t,yIndex:s,shell:i,nCols:o}=n,a=t+s*o,[r,l]=i>1?[Bf,Xf]:[mt,tn],m=!1;for(let c=0;c<r.length;c++){let d=t+r[c],g=s+l[c];if(e[d+g*o]>=e[a]){m=!0;let u=d+g*o;for(let p=0;p<tn.length;p++){let C=d+mt[p],y=g+tn[p];if(e[C+y*o]>e[u]){m=!1;break}}m&&(a=u)}}return{index:a,isMax:m}}function Lf(e,n){let{nCols:t,index:s,minY:i,maxY:o,minX:a,maxX:r}=n,l=e.length/t,m=(r-a)/(t-1),c=(o-i)/(l-1),d=s%t,g=(s-d)/t,u=1,p=1,C=Number.MIN_SAFE_INTEGER,y=new Array(mt.length+1),f=new Array(mt.length+1);for(let x=-1,v=0;x<2;x++)for(let P=-1;P<2;P++,f[v]=v++){let M=e[d+P+(g+x)*t];C<M&&(C=M),y[u+P+(p+x)*3]=M}for(let x=0;x<y.length;x++)y[x]/=C;let b=[u+1,p+1,1.5,1,1],h=[u-1,p-1,-1.5,.001,.001],D=[u,p,y[u+p*3],.2,.2],H=[1e-4,1e-4,.001,.001,.001],S=qf(m,c,3),O=Ef({x:f,y},S,{damping:1.5,maxIterations:100,errorTolerance:1e-8,initialValues:D,gradientDifference:H,maxValues:b,minValues:h}).parameterValues;return{x:O[0]+d-1,y:O[1]+g-1,z:O[2]*C}}function qf(e,n,t){let s=new zf;return i=>o=>{let a=i.length/5,r=0,l=o%t,m=(o-l)/t;for(let c=0;c<a;c++)s.fwhm={x:i[c+3*a],y:i[c+4*a]},r+=i[c+2*a]*s.fct((l-i[c])*e,(m-i[c+a])*n);return r}}function tr(e={}){let{sigma:n=1.4,xLength:t=9,yLength:s=9}=e,i=-40/er(0,0,n),o=(t-1)/2,a=(s-1)/2,r=[];for(let l=0;l<t;l++){let m=[];for(let c=0;c<s;c++)m.push(er(l-o,c-a,n)*i);r.push(m)}return r}var er=(e,n,t)=>{let s=-(e**2+n**2)/2/t**2;return-(1/Math.PI/t**4)*(1+s)*Math.exp(s)};function nr(e,n){let t=Number.NEGATIVE_INFINITY;for(let s=e.length-1;s>=0;s--)Math.abs(e[s].z)>t&&(t=Math.abs(e[s].z));t*=n;for(let s=e.length-1;s>=0;s--)Math.abs(e[s].z)<t&&e.splice(s,1);return e}function sr(e){let n=Zf(e),t=e.slice(),s;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=ir(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&&(s=Wf(t,n,r,!0),n[a][1]+=s)}let i=0;for(let a=t.length-1;a>=0;a--)n[a][0]!==0&&n[a][1]>2&&(i++,i+=Yf(t,n,t[a],n[a])),n[a][1]>=2&&n[a][0]===0&&i++;let o=new Array(i);i--;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[i--]=t[a]);return o}function Yf(e,n,t,s){let i=ir(e,n,t,-s[0],!0),o=0,a,r=null;if(i<0){let d=t.y.delta,g=t.x.delta;a={x:{nucleus:t.x.nucleus,resolution:t.x.resolution,delta:d},y:{nucleus:t.y.nucleus,resolution:t.y.resolution,delta:g},peaks:[{x:d,y:g,z:1,maxX:g,minX:g,maxY:d,minY:d}]},e.push(a),r=[-s[0],s[1]],n.push(r),o++}let l,m=!1,c=!1;for(let d=e.length-1;d>=0;d--)l=e[d],n[d][0]===0&&(Math.abs(l.x.delta-t.x.delta)<.05&&(m=!0),Math.abs(l.y.delta-t.y.delta)<.05&&(c=!0));if(!m){let d=t.y.delta,g=t.x.delta;a={x:{delta:d,nucleus:t.x.nucleus,resolution:t.x.resolution},y:{delta:g,nucleus:t.y.nucleus,resolution:t.y.resolution},peaks:[{x:g,y:g,z:1,maxX:g,minX:g,maxY:g,minY:g}]},e.push(a),r=[0,s[1]],n.push(r),o++}if(!c){let d=t.y.delta;a={x:{delta:d,nucleus:t.x.nucleus,resolution:t.x.resolution},y:{delta:d,nucleus:t.y.nucleus,resolution:t.y.resolution},peaks:[{x:d,y:d,z:1,maxX:d,minX:d,maxY:d,minY:d}]},e.push(a),r=[0,s[1]],n.push(r),o++}return o}function Wf(e,n,t,s){let i=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?(i++,s&&n[m][1]++,a.push(m),o+=l.x.delta):Math.abs(l.y.delta-t.y.delta)<.05&&(i++,s&&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,i}function ir(e,n,t,s,i){for(let o=e.length-1;o>=0;o--)if(n[o][0]===s&&Uf(t,e[o],i)<.05){if(i){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 Zf(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 s=(e[t].x.delta*2+e[t].y.delta)/3;e[t].x.delta=s,e[t].y.delta=s}else e[t].x.delta-e[t].y.delta>0?n[t][0]=1:n[t][0]=-1;return n}function Uf(e,n,t){return t?Math.hypot(e.x.delta-n.y.delta,e.y.delta-n.x.delta):Math.hypot(e.x.delta-n.x.delta,e.y.delta-n.y.delta)}function or(e,n){let{minX:t,maxX:s,minY:i,maxY:o}=e,a=n.width,r=e.z[0].length,l=e.z.length,m=(o-i)/(l-1),c=(s-t)/(r-1),d=a-l,g=Math.max(a-r,0);g%2&&g++,d%2&&d++;let u=g/2,p=d/2,C=[];for(let y=0;y<l+d;y++)C.push(new Float64Array(r+g));for(let y=0;y<l;y++)for(let f=0;f<r;f++)C[y+p].set(e.z[y],u);return{...e,z:C,minX:t-u*c,maxX:s+u*c,minY:i-p*m,maxY:o+p*m}}var $f=[[0,0,1,2,2,2,1,0,0],[0,1,4,7,7,7,4,1,0],[1,4,5,3,0,3,5,4,1],[2,7,3,-12,-23,-12,3,7,2],[2,7,0,-23,-40,-23,0,7,2],[2,7,3,-12,-23,-12,3,7,2],[1,4,5,3,0,3,5,4,1],[0,1,3,7,7,7,3,1,0],[0,0,1,2,2,2,1,0,0]];function rr(e,n){let{sizeToPad:t=14,realTopDetection:s=!0,nuclei:i=["1H","1H"],observedFrequencies:o,enhanceSymmetry:a=!1,clean:r=!0,maxPercentCutOff:l=.03,tolerances:m=[24,24],convolutionByFFT:c=!0,kernel:d}=n,{thresholdFactor:g=.5}=n;if(!Gf(o))throw new Error("observedFrequencies is mandatory");g=g===0?1:Math.abs(g);let u=e.z[0].length,p=e.z.length;p<t&&(e=or(e,{width:t}),u=e.z[0].length,p=e.z.length);let C=new Float64Array(u*p),y=new Float64Array(u*p);for(let H=0;H<p;H++){let S=e.z[H];for(let O=0;O<u;O++){let x=H*u+O;C[x]=Math.abs(S[O]),y[x]=S[O]}}let f=d?tr(d):$f,b=c?ct.fft(C,f,{rows:p,cols:u}):ct.direct(C,f,{rows:p,cols:u}),h=ar.findPeaks2DRegion(C,{originalData:y,filteredData:b,rows:p,cols:u,nStdDev:g});r&&(h=nr(h,l));let D=_f(_a(h),{nRows:p,nCols:u,minX:e.minX,maxX:e.maxX,minY:e.minY,maxY:e.maxY,absoluteData:C,originalData:y,tolerances:m,nuclei:i,observedFrequencies:o,realTopDetection:s});return a&&(D=sr(D)),D}function _f(e,n){let{nCols:t,nRows:s,absoluteData:i,originalData:o,observedFrequencies:a,tolerances:r,nuclei:l,realTopDetection:m,minY:c,maxY:d,minX:g,maxX:u}=n,[p,C]=l,[y,f]=r,[b,h]=a,D=(d-c)/(s-1),H=(u-g)/(t-1);if(m){let v=Qa(e,{nCols:t,absoluteData:i,originalData:o,minX:g,maxX:u,minY:c,maxY:d});for(let P=0;P<e.length;P++)Object.assign(e[P],v[P])}for(let v=e.length-1;v>=0;v--){let{x:P,y:M}=e[v];e[v].x=g+H*P,e[v].y=c+D*M,e[v].minX=g+H*e[v].minX,e[v].minY=c+D*e[v].minY,e[v].maxX=g+H*e[v].maxX,e[v].maxY=c+D*e[v].maxY}let S=[];for(let v=0;v<e.length;v++)for(let P=v;P<e.length;P++)Math.abs(e[v].x-e[P].x)*b<y&&Math.abs(e[v].y-e[P].y)*h<f?S.push(1):S.push(0);let O=Jf(S),x=[];if(O)for(let v of O){let P={id:crypto.randomUUID(),x:{delta:0,nucleus:p,resolution:H},y:{delta:0,nucleus:C,resolution:D},peaks:[]},M=[],F=0;for(let R=0;R<v.length;R++)v[R]===1&&(M.push(e[R]),P.x.delta+=e[R].x*e[R].z,P.y.delta+=e[R].y*e[R].z,F+=e[R].z);P.x.delta/=F,P.y.delta/=F,P.peaks=M,x.push(P)}return x}function lr(e){let n=[];for(let t of e){let s=[Number.MAX_VALUE,0],i=[Number.MAX_VALUE,0];for(let o of t.peaks||[])o.minX<s[0]&&(s[0]=o.minX),o.maxX>s[1]&&(s[1]=o.maxX),o.minY<i[0]&&(i[0]=o.minY),o.maxY>i[1]&&(i[1]=o.maxY);n.push({id:crypto.randomUUID(),x:{from:s[0],to:s[1]},y:{from:i[0],to:i[1]},signals:[t]})}return n}function gt(e,n,t={}){let{z:s,minX:i,minY:o,maxX:a,maxY:r}=e,l=s.length,m=s[0].length,c=(r-o)/(l-1),d=(a-i)/(m-1),g={delta:c,min:o,size:l},u={delta:d,min:i,size:m},p=0,C=[];for(let f of n){let b=mr(f.x,u),h=mr(f.y,g),D=0;for(let S=h.fromIndex;S<=h.toIndex;S++){let O=s[S];for(let x=b.fromIndex;x<=b.toIndex;x++)D+=O[x]}let H=D*Math.abs(d*c);H>p?p=H:-H>p&&(p=-H),C.push({...f,absolute:H,integration:H})}let{maxIntegrationValue:y=100}=t;if(y!==0){let f=y/p;for(let b of C)b.integration*=f}return C}function mr(e,{min:n,delta:t,size:s}){let{from:i,to:o}=e,a=Math.round((i-n)/t),r=Math.round((o-n)/t);return{fromIndex:Math.max(0,Math.min(a,r)),toIndex:Math.min(s-1,Math.max(a,r))}}function cD(e,n){let t=rr(e,n),s=lr(t);return gt(e,s)}function uD(e,n){return gt(e,[n],{maxIntegrationValue:0})[0]}var pr={};yt(pr,{applyFilter:()=>ft,applyFilters:()=>Qf,deleteFilter:()=>t9,enableFilter:()=>e9,reapplyFilters:()=>je});function cr(e){let{x:n,re:t,im:s}=e||{x:[],re:[],im:[]};return{x:n.slice(),re:t.slice(),im:s?.slice()}}function dt(e,n){let t=e.filters.findIndex(s=>s.name===n);return e.filters.length===t+1}function ut(e,n){let t=e.filters.findIndex(s=>s.name===n.name);e.filters[t]={...e.filters[t],...n}}function gr(e){e.integrals.values=Oi(e.integrals.values,e,"current"),Fi(e,!0)}function dr(e){e.peaks.values=Si(e.peaks.values,e,{checkIsExisting:!1,shiftTarget:"current"})}function Kf(e){if(!e.originalData)throw new Error("Not original data available");e.data=cr(e.originalData);let{originalInfo:n}=e;n&&(e.info={...n})}function fr(e){dr(e),Ri(e),gr(e)}function Qf(e,n=[],t={}){let{forceReapply:s=!1,filterIndex:i,logger:o}=t,a=!1;for(let r of n){let l=n9(e,r.name);if(l){let{once:m,reduce:c}=ge[r.name].reduce(l.value,r.value);m?(a||(a=!0),r.value=c,c!=null&&c!==void 0&&ut(e,r)):ur(e,r,{filterIndex:i})}else ur(e,r,{filterIndex:i})}if(s)je(e,{logger:o});else if(a)n.length===1&&dt(e,n[0].name)?ft(e,n[0],o):je(e,{logger:o});else for(let r of n)ft(e,r,o);fr(e)}function je(e,n={}){let{filters:t=e.filters}=n;Kf(e);for(let s=0;s<t.length;s++){let i=e.filters[s];if(delete i.error,i.enabled)try{ft(e,i,n.logger)}catch(o){e.filters[s]={...i,error:o.message}}}fr(e)}function e9(e,n){let{id:t,enabled:s,logger:i}=n;e.filters=e.filters.slice(0).map(o=>({...o,enabled:o.id===t?s??!o.enabled:o.enabled})),je(e,{logger:i})}function t9(e,n,t){let s=e.filters.find(i=>i.id===n);e.filters=e.filters.slice(0).filter(i=>i.id!==n),!(s&&!s.enabled)&&je(e,{logger:t})}function n9(e,n){return e.filters.find(t=>t.name===n)}function ur(e,n,t={}){let{filterIndex:s}=t,i=crypto.randomUUID(),o={...n,id:i,enabled:!0};typeof s=="number"&&s!==-1?e.filters=[...e.filters.slice(0,s+1),o,...e.filters.slice(s+1)]:e.filters.push(o)}function ft(e,n,t){let{name:s,value:i}=n,o=Date.now();ge[s].apply(e,i);let a=Date.now()-o;t?.debug(`Filter: ${s} takes ${a} ms`)}var Hr={};yt(Hr,{applyFilter:()=>pt,applyFilters:()=>o9,deleteFilter:()=>r9,enableFilter:()=>a9,reapplyFilters:()=>Me});function yr(e){let n={};if(s9(e))for(let t in e)Cr(n,t,e[t]);else for(let t in e)Cr(n,t,e[t]);return n}function s9(e){return"rr"in e}function Cr(e,n,t){if(t){let{z:s,...i}=t;e[n]={z:s.slice(),...i}}}function br(e){e.zones.values=na(e.zones.values,e,{checkIsExisting:!1,shiftTarget:"current"})}function i9(e){if(!e.originalData)throw new Error("Not original data available");e.data=yr(e.originalData);let{originalInfo:n}=e;n&&(e.info={...n})}function Dr(e){br(e)}function o9(e,n=[],t={}){let{forceReapply:s=!1,filterIndex:i,logger:o}=t,a=!1;for(let r of n){let l=e.filters.find(m=>m.name===r.name);if(l){let{once:m,reduce:c}=te[r.name].reduce(l.value,r.value);r.value=c,m?(a||(a=!0),c!=null&&c!==void 0&&ut(e,r)):hr(e,r,{filterIndex:i})}else hr(e,r,{filterIndex:i})}if(s)Me(e,{logger:o});else if(a)n.length===1&&dt(e,n[0].name)?pt(e,n[0]):Me(e,{logger:o});else for(let r of n)pt(e,r,o);Dr(e)}function Me(e,n={}){let{filters:t=e.filters}=n;i9(e);for(let s=0;s<t.length;s++){let i=e.filters[s];if(delete i.error,!!i.enabled)try{pt(e,i,n.logger)}catch(o){e.filters[s]={...i,error:o.message}}}Dr(e)}function a9(e,n){let{enabled:t,id:s,logger:i}=n;e.filters=e.filters.slice(0).map(o=>({...o,enabled:o.id===s?t??!o.enabled:o.enabled})),Me(e,{logger:i})}function r9(e,n,t){let s=e.filters.find(i=>i.id===n);e.filters=e.filters.slice(0).filter(i=>i.id!==n),!(s&&!s.enabled)&&Me(e,{logger:t})}function hr(e,n,t={}){let{filterIndex:s}=t,i=crypto.randomUUID(),o={...n,id:i,enabled:!0};typeof s=="number"&&s!==-1?e.filters=[...e.filters.slice(0,s+1),o,...e.filters.slice(s+1)]:e.filters.push(o)}function pt(e,n,t){let{name:s,value:i}=n,o=Date.now();te[s].apply(e,i);let a=Date.now()-o;t?.debug(`Filter: ${s} takes ${a} ms`)}export{ge as Filters1D,pr as Filters1DManager,te as Filters2D,Hr as Filters2DManager,K as MultiplicityPatterns,ji as RangeUtilities,$t as XYAutoPeaksPickingWindowSizeError,wt as apodizationXReIm,z as apodize,kn as calculateRelativeFrequency,o5 as carbonImpurities,Et as checkIntegralKind,O6 as checkMultiplicity,ze as couplingACSPatterns,Mt as couplingPatterns,se as createApodizationWindowData,vm as default1DApodization,ee as ensureValidSignalKind,so as fftDirectDimension,uo as fftIndirectDimension,ia as findMultiplet,fa as findPivot,Zp as get13CAssignments,Ye as get1DErrorFactor,Lp as get1HAssignments,Qo as get2DErrorFactor,FC as getAssignments,W4 as getBaselineAnchors,O4 as getBaselineZones,Di as getBaselineZonesByDietrich,ug as getColumnFrom,y5 as getDatabase,op as getFrequency,zt as getPeakDelta,Oe as getRelativeFrequency,de as getShiftX,pa as isEmptyMolecule,o8 as isMolfileNotEmpty,xi as isRangeExists,ea as isZoneExists,Oi as mapIntegrals,Si as mapPeaks,Pi as mapRanges,na as mapZones,C8 as markSolventPeaks,p6 as matrixToBoxPlot,D6 as matrixToStocsy,x7 as normalizeNucleus,a7 as optimizeSignals,s5 as parseCT,L6 as peakToXY,ra as peaksToFID,aa as peaksToXY,W as predict,Sp as predictSpectra,ds as protonImpurities,Be as rangeFromSignal,j8 as rangesToACS,R8 as rangesToTSV,I8 as rangesToXY,le as reimComplexBackwardLinearPrediction,P7 as resurrect,ot as signalJoinCouplings,em as signalKindLabelMapping,Ee as signalKindsToInclude,Ve as signalMultiplicityPattern,Nn as signals2DToZ,c7 as signalsJoin,C7 as signalsToFID,h7 as signalsToRanges,ke as signalsToXY,Mn as simulate1D,da as solventSuppression,re as splitPatterns,j6 as translateMultiplet,Fi as updateIntegralsRelativeValues,Ri as updateRanges,Mi as updateRangesRelativeValues,M7 as xBackwardLinearPrediction,Js as xForwardLinearPrediction,N7 as xreimMultipletAnalysis,li as xreimTrim,_ as xyAutoPeaksPicking,Hh as xyAutoRangesPicking,ks as xyBaselineCalculation,Ph as xyCalculateDiffussionCoefficient,wh as xyCalculateT1,Wh as xyGetPivot,Ih as xyKineticFirstOrder,Xh as xyPeaksOptimization,Io as xyzAutoPhaseCorrection,rr as xyzAutoSignalsPicking,cD as xyzAutoZonesPicking,Ut as xyzPhaseCorrection,uD as xyzZoneIntegration,gt as xyzZonesIntegration};
+var xr=Object.defineProperty;var yt=(e,n)=>{for(var t in n)xr(e,t,{get:n[t],enumerable:!0})};export*from"gyromagnetic-ratio";import{xEnsureFloat64 as Or}from"ml-spectra-processing";function z(e,n){let{windowData:t,output:s=new Float64Array(e)}=n,i=s.length;if(i!==t.length)throw new RangeError("window function and data should have the same length");for(let o=0;o<i;o++)s[o]*=t[o];return Or(s)}import{xDivide as Sr,xMaxValue as vr}from"ml-spectra-processing";function on(e,n){let t=new Float64Array(n);for(let s=0;s<n;s++)t[s]=e(s);return t}function an(e,n){let{dw:t}=n,{lineBroadening:s}=e,i=-s*Math.PI*t;return o=>Math.exp(i*o)}function rn(e,n){let{dw:t,length:s}=n,{lineBroadening:i,lineBroadeningCenter:o}=e;if(o>1||o<0)throw new Error("The lineBroadeningCenter of gaussian shape should be inside of the window function: 0 - 1");let a=Math.PI*i*t,r=o*(s-1);return m=>Math.exp(-1*((r-m)*a)**2)}function ln(e,n){return bt({exponent:1,...e},n)}function bt(e,n){let{length:t}=n,{exponent:s,offset:i}=e;if(t===void 0)throw new Error("length options should exists for sineBell shape");let o=Math.PI*i,a=Math.PI*(1-i)/(t-1);return r=>Math.sin(o+a*r)**s}function mn(e,n){return bt({...e,exponent:2},n)}function cn(e,n){let{length:t,dw:s}=n,i=-s/e.lineBroadening;return o=>{let a=Math.exp(i*o);return a/(a**2+Math.exp(-i*(o-t))**2)}}function gn(e,n){let{kind:t,options:s}=e;switch(t){case"exponential":return an(s,n);case"gaussian":return rn(s,n);case"sineBell":return ln(s,n);case"sineSquare":return mn(s,n);case"traf":return cn(s,n);default:throw new Error(`Unknown distribution ${t}`)}}function ne(e){let{shapes:n,windowOptions:t}=e,s=new Float64Array(t.length).fill(1);for(let[i,o]of Object.entries(n)){let{options:a,apply:r=!0}=o;if(!r)continue;let m=on(gn({kind:i,options:a},t),t.length);z(s,{windowData:m,output:s})}return Sr(s,vr(s),{output:s})}import{TopicMolecule as Er}from"openchemlib-utils";import{Molecule as Ir}from"openchemlib";import{agnes as Fr}from"ml-hclust";import{Matrix as jr}from"ml-matrix";import{Molecule as fn}from"openchemlib";function dn(e,n={}){let t=n.output||structuredClone(e);for(let s of t)s.id=crypto.randomUUID();return t}var Pr={h:"1H",c:"13C"};function un(e){return Object.values(e).map(n=>Pr[n.toLowerCase()])}function Mr(e){if(!e.from||!e.to)throw new Error("options from and to are mandatory")}async function se(e,n){Mr(n);let{from:t,to:s,minLength:i=0,maxLength:o,predictions:a,includeDiagonal:r=!1}=n,m={...n.joinDistance,H:.05,C:.5},{correlationPaths:l=wr(e,{fromLabel:t,toLabel:s,minLength:i,maxLength:o})}=n,c=e.getGroupedDiastereotopicAtomIDs()||[],g=[];for(let h of c||[])g.push({...h,pathInfo:structuredClone(l[h.atoms[0]])});let d=a[s],u=a[t];if(!u||!d)throw new Error("predictions are not availaible");let p={x:u,y:d},C={x:{},y:{}};for(let h in C)for(let D of p[h].joinedSignals){if(!D.diaIDs)throw new Error("Signal has not diaIDs");C[h][D.diaIDs[0]]=D}let y={};for(let h of g){let D=h.pathInfo;if(D.paths.length===0||!C.x[D.oclID])continue;let x=D.paths;for(let v of x){if(!C.y[l[v.to].oclID])continue;let O={x:D,y:l[v.to]},H=`${O.x.oclID}-${O.y.oclID}`;if(H===`${D.oclID}-${D.oclID}`||y[H])continue;let S={id:crypto.randomUUID(),x:0,y:0,z:100},P={id:crypto.randomUUID(),x:{delta:0,diaIDs:[],atoms:[]},y:{delta:0,diaIDs:[],atoms:[]},peaks:[]};for(let M of["x","y"]){let F=O[M].oclID;S[M]=C[M][F].delta,P[M].delta=C[M][F].delta,P[M].diaIDs=[F];let{atoms:w}=C[M][F];w&&(P[M].atoms=w)}P.peaks=[S],y[H]=P}}r&&Ar(y,{paths:l,signalsByDiaID:C});let f=Object.values(y),b=Nr(f,{joinDistance:m,from:t,to:s});return{nuclei:un({from:t,to:s}),joinedSignals:f,signals:Rr(f),zones:b}}function wr(e,n){let{fromLabel:t,toLabel:s,minLength:i,maxLength:o=Number.MAX_SAFE_INTEGER}=n,a=e.diaIDs,r=e.moleculeWithH,m=e.distanceMatrix,l=fn.getAtomicNoFromLabel(t),c=fn.getAtomicNoFromLabel(s),g=[];for(let d=0;d<r.getAllAtoms();d++){let u={oclID:a[d],paths:[]};for(let p=0;p<r.getAllAtoms();p++){if(d===p||r.getAtomicNo(p)!==c||r.getAtomicNo(d)!==l)continue;let C=m[d][p];C>=i&&C<=o&&u.paths.push({from:d,to:p})}g.push(u)}return g}function Rr(e){let n=[];for(let t of e)for(let s of t.x.atoms||[])for(let i of t.y.atoms||[]){let o=structuredClone(t);o.x.atoms=[s],o.y.atoms=[i],n.push(o)}return dn(n)}function Ar(e,n){let{paths:t=[],signalsByDiaID:s}=n;for(let i of t){let o=i.oclID;if(!s.x[o]||e[`${o}-${o}`])continue;let a=s.x[o].delta,r=s.y[o].delta,m={id:crypto.randomUUID(),x:{delta:a,diaIDs:[o],atoms:s.x[o].atoms},y:{delta:r,diaIDs:[o],atoms:s.y[o].atoms},peaks:[{id:crypto.randomUUID(),x:a,y:r,z:1,minX:a,maxX:a,minY:r,maxY:r}]};e[`${i.oclID}-${i.oclID}`]=m}}function Nr(e,n){if(e.length===0)return[];let{joinDistance:t,from:s,to:i}=n,o=new jr(e.map(p=>[p.x.delta,p.y.delta])),a=o.minColumn(0),r=o.maxColumn(0),m=o.minColumn(1),l=o.maxColumn(1);o.mulColumn(0,1/(r-a)),o.mulColumn(1,1/(l-m));let c=Math.hypot(t[s]/(r-a),t[i]/(l-m)),g=Fr(o.to2DArray(),{method:"centroid"}),d=pn([g],c),u=[];for(let p of d){let C=[];p.isLeaf&&C.push(e[p.index]);for(let y of p.children)for(let f of y.indices())C.push(e[f]);u.push({id:crypto.randomUUID(),...kr(C,{joinDistance:t,from:s,to:i}),signals:C})}return u}function kr(e,n){let{joinDistance:t,from:s,to:i}=n,o=Number.MAX_SAFE_INTEGER,a=Number.MAX_SAFE_INTEGER,r=Number.MIN_SAFE_INTEGER,m=Number.MIN_SAFE_INTEGER;for(let l of e)l.x.delta<o&&(o=l.x.delta),l.x.delta>r&&(r=l.x.delta),l.y.delta<a&&(a=l.y.delta),l.y.delta>m&&(m=l.y.delta);return{x:{from:o-t[s],to:r+t[s]},y:{from:a-t[i],to:m+t[i]}}}function pn(e,n){let t=e.length;for(let s=0;s<e.length;s++){let i=e[s];i.height>n&&(e.push(...i.children),e.splice(s--,1))}return e.length<t?pn(e,n):e}async function Cn(e,n){let{minLength:t,maxLength:s,predictions:{H:i},includeDiagonal:o=!0,minCoupling:a=1.5}=n;if(!i)throw new Error("prediction is not availaible");let r={...n,from:"H",to:"H",includeDiagonal:o};return(!t||!s)&&(r.correlationPaths=Tr(e,i,a)),se(e,r)}function Tr(e,n,t){let s=e.diaIDs,i=[],o={},a=n.signals;for(let l of a){let c=l.diaIDs[0];o[c]??={};for(let g of l.js){if(!g.diaIDs||g.diaIDs.length===0)throw new Error("should contains assigned coupling by atoms");let d=g.diaIDs[0];o[c][d]=Math.max(g.coupling,o[c][d]??Number.MIN_SAFE_INTEGER)}}let r=e.moleculeWithH,m=Ir.getAtomicNoFromLabel("H");for(let l=0;l<r.getAllAtoms();l++){let c={oclID:s[l],paths:[]};for(let g=0;g<r.getAllAtoms();g++)l!==g&&r.getAtomicNo(g)===m&&r.getAtomicNo(l)===m&&o[s[l]]?.[s[g]]>=t&&c.paths.push({from:l,to:g});i.push(c)}return i}function yn(e,n){async function t(s){let i=await fetch(n,{headers:{accept:"application/json","content-type":"application/json"},method:"POST",body:JSON.stringify({molfile:s.toMolfile({version:3})})});if(i.status!==200){let a=await i.text();throw new Error(`${i.statusText}: ${a}`)}let{data:o}=await i.json();return{nucleus:o.nucleus,joinedSignals:o.joinedSignals??[],signals:o.signals??[],ranges:o.ranges??[]}}return Object.defineProperty(t,"name",{value:`default${e[0].toUpperCase()}${e.slice(1)}Predictor`}),t}var bn=yn("proton","https://nmr-prediction.service.zakodium.com/v1/predict/proton"),hn=yn("carbon","https://nmr-prediction.service.zakodium.com/v1/predict/carbon");async function we(e,n,t){let{cache:s,predictorOptions:i}=t;if(typeof s=="function"){let a=await s(e);if(a)return a}let o=await n(e,i);return typeof s=="function"&&await s(e,o),o}async function Dn(e,n={}){let{predictor:t=hn,predictorOptions:s={},cache:i}=n;return e.molecule.getAllAtoms()===0?{nucleus:"13C",joinedSignals:[],signals:[],ranges:[]}:we(e,t,{cache:i,predictorOptions:s})}async function Hn(e,n){let{minLength:t=2,maxLength:s=3,joinDistance:i}=n;return se(e,{...n,from:"H",to:"C",minLength:t,maxLength:s,joinDistance:i})}async function xn(e,n){let{minLength:t=1,maxLength:s=1,joinDistance:i}=n;return se(e,{...n,from:"H",to:"C",minLength:t,maxLength:s,joinDistance:i})}async function On(e,n={}){let{predictor:t=bn,cache:s,predictorOptions:i={}}=n;return e.molecule.getAllAtoms()===0?{nucleus:"1H",joinedSignals:[],signals:[],ranges:[]}:we(e,t,{cache:s,predictorOptions:i})}function ht(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 zr={cosy:{predictor:Cn,required:["H"],message:"Proton prediction is missing so COSY could not be generated."},hsqc:{predictor:xn,required:["H","C"],message:"Carbon and / or proton prediction is missing so HSQC could not be generated."},hmbc:{predictor:Hn,required:["H","C"],message:"Carbon and / or proton prediction is missing so HMBC could not be generated."}};async function Y(e,n={}){let{logger:t,joinDistance:s={H:.05,C:.5},predictOptions:i={H:{},C:{},hsqc:{},hmbc:{},cosy:{}}}=n,o=new Er(e),a=ht("H",i)?await On(o,{...i?.H}):void 0,r=ht("C",i)?await Dn(o,i?.C):void 0,m={},l=o.diaIDs,c={};Sn(a,l)&&(c.H=a,"H"in i&&(m.proton=a)),Sn(r,l)&&(c.C=r,"C"in i&&(m.carbon=r));let d=["cosy","hsqc","hmbc"].filter(p=>p in i).map(async p=>{let{predictor:C,required:y,message:f}=zr[p];if(y.every(b=>b in c)){let b=await C(o,{predictions:c,...i[p],joinDistance:s});return{key:p,result:b}}else t&&t.warn(f);return{key:p,result:void 0}}),u=await Promise.all(d);for(let{key:p,result:C}of u)C&&(m[p]=C);return{diaIDs:o.diaIDs,hoses:o.hoseCodes,distanceMatrix:o.distanceMatrix,moleculeWithHydrogens:o.moleculeWithH,groupedDiaIDs:o.getGroupedDiastereotopicAtomIDs()||[],molfile:o.toMolfile(),molfileWithH:o.toMolfileWithH(),spectra:m}}function Sn(e,n=[]){if(!e||e.ranges.length===0)return!1;let{signals:t}=e;for(let s of t)if(!s.diaIDs?.every(o=>n.includes(o)))return!1;return!0}import{xIsMonotonic as gl,xRescale as dl,xSequentialFillFromTo as ul}from"ml-spectra-processing";var _=[{label:"singlet",value:"s",multiplicity:1,names:[]},{label:"doublet",value:"d",multiplicity:2,names:[]},{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:"multiplet",value:"m",multiplicity:null,names:["massive"]}];var Dt={};for(let{value:e,multiplicity:n,names:t}of _){n&&(Dt[e]=n-1);for(let s of t)n&&(Dt[s]=n-1)}var X=Dt;function ie(e){let n=structuredClone(e),t=e.reduce((s,i)=>{let{atoms:o=[]}=i;return Math.max(...o,s)},0)+1;for(let[s,i]of e.entries()){let{js:o=[],atoms:a=[t++]}=i,{newCouplings:r,tempSignals:m}=Br(o,a,t+e.length);m.length>0&&n.push(...m),n[s].js=r,n[s].atoms=a}return n.sort((s,i)=>s.delta-i.delta),n}function Br(e,n,t){let s=[];return{newCouplings:e.reduce((o,a)=>{let{atoms:r=[],multiplicity:m,coupling:l}=a;if(r.length===0&&l&&m){let c=[],g=X[m];for(let d=0;d<g;d++)t++,c.push({coupling:l,multiplicity:"d",atoms:[t]}),s.push(Xr(l,[t],n));o.push(...c)}else o.push(a);return o},[]),tempSignals:s}}function Xr(e,n,t){return{delta:1e5,atoms:n,js:[{coupling:e,atoms:t}]}}import{Matrix as Yr}from"ml-matrix";import{Matrix as Ht}from"ml-matrix";import{simpleClustering as Lr}from"ml-simple-clustering";function L(e){let{couplingConstants:n,connectivity:t}=e,s=Ht.checkMatrix(n),i=t?Ht.checkMatrix(t):qr(s),{levels:o=Array.from({length:i.rows},()=>2),clusters:a=Lr(i.to2DArray(),{out:"indexes"})}=e;return{...e,levels:o,clusters:a,connectivity:i,couplingConstants:s}}function qr(e){let n=Ht.ones(e.rows,e.rows);for(let t=0;t<e.rows;t++)for(let s=t;s<e.columns;s++)e.get(t,s)===0&&(n.set(t,s,0),n.set(s,t,0));return n}function Wr(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 W(e){Wr(e);let n=e.length,t=[],s=Yr.zeros(n,n),i={};for(let o=0;o<n;o++){t.push(e[o].delta);let a=e[o].atoms[0];i[a]=o}for(let o=0;o<n;o++){let{atoms:a,js:r}=e[o],m=a[0];for(let l of r){let{coupling:c,atoms:g}=l,d=g[0];s.set(i[m],i[d],c),s.set(i[d],i[m],c)}}return L({couplingConstants:s,chemicalShifts:t})}import{generateSpectrum as al}from"spectrum-generator";import Jr from"binary-search";import{EVD as $r,Matrix as _r}from"ml-matrix";import{SparseMatrix as Ae}from"ml-sparse-matrix";import{SparseMatrix as Zr}from"ml-sparse-matrix";function vn(e,n){let t=2*e*n,s=new Zr(t,t,{initialCapacity:2*e*n});for(let i=0;i<e;i++){let o=2*i*n,a=2*i*n;for(let r=0;r<n;r++)s.set(o+n+r,a+r,1)}return s}import{SparseMatrix as Ur}from"ml-sparse-matrix";function xt(e,n){let t=2*e*n,s=new Ur(t,t,{initialCapacity:2*e*n});for(let i=0;i<e;i++){let o=2*i*n,a=2*i*n;for(let r=0;r<n;r++)s.set(o+r,a+n+r,.5),s.set(o+n+r,a+r,.5)}return s}import{SparseMatrix as Vr}from"ml-sparse-matrix";function Ot(e,n){let t=2*e*n,s=new Vr(t,t,{initialCapacity:2*e*n});for(let i=0;i<e;i++){let o=2*i*n,a=2*i*n;for(let r=0;r<n;r++)s.set(o+r,a+n+r,-.5),s.set(o+n+r,a+r,.5)}return s}import{SparseMatrix as Gr}from"ml-sparse-matrix";function Re(e,n){let t=2*e*n,s=new Gr(t,t,{initialCapacity:2*e*n});for(let i=0;i<e;i++){let o=2*i*n,a=o+n;for(let r=0;r<n;r++)s.set(o+r,o+r,.5),s.set(a+r,a+r,-.5)}return s}var St=.01;function Pn(e,n={}){let{lineWidth:t=1,maxClusterSize:s=8,frequency:i=400}=n,o=L(e),a=o.chemicalShifts.slice();for(let l=0;l<a.length;l++)a[l]=a[l]*i;let r=o.levels,m=[];for(let l of o.clusters){let c=l.map(y=>y<0?-y-1:y),g=1,d=0,u=[],p=[];if(l.length>s){let y=0;for(;l[y++]<0;);y=l[y-1],u.push(-a[y]);for(let f=0;f<l.length;f++)if(l[f]<0){let b=o.couplingConstants.get(y,c[f])/2,h=u.length;for(let D=0;D<h;D++)u.push(u[D]+b),u[D]-=b}u.sort((f,b)=>f-b),d=u.length,g=1;for(let f=0;f<d;f++)p.push(1)}else{let y=Qr(a,o.couplingConstants,r,o.connectivity,c),f=y.rows,b=new $r(y),h=b.eigenvectorMatrix,D=b.realEigenvalues,x=new Ae(f,f),v=l.length;g=0;for(let F=0;F<v;F++){let w={rows:2**F},R={rows:2**(v-F-1)},j=vn(w.rows,R.rows);l[F]>=0?(x.add(j.mul(l[F]+1)),g++):x.add(j.mul(l[F]))}let O=_r.zeros(f,f);x.forEachNonZero((F,w,R)=>{if(R>0)for(let j=0;j<h.columns;j++){let A=h.get(w,j);A!==0&&O.set(F,j,O.get(F,j)+A)}return R});let H=O.clone();x.forEachNonZero((F,w,R)=>{if(R<0)for(let j=0;j<h.columns;j++){let A=h.get(w,j);A!==0&&H.set(F,j,H.get(F,j)+A)}return R});let S=h.transpose();O=S.mmul(O);let P=new Ae(O.to2DArray(),{threshold:St});H=S.mmul(H);let M=new Ae(H.to2DArray(),{threshold:St});M.forEachNonZero((F,w,R)=>R),Kr(M,St),M.forEachNonZero((F,w,R)=>{let j=P.get(F,w);j=Math.min(Math.abs(j),Math.abs(R)),j*=j,d+=j;let A=D[F]-D[w],N=Jr(u,A,(k,he)=>k-he);return N<0?(u.splice(-1-N,0,A),p.splice(-1-N,0,j)):p[N]+=j,R})}let C=u.length;if(C>0){g/=d;let y=t/64,f=u[0],b=p[0],h=1;for(let D=1;D<C;D++)Math.abs(u[D]-f/h)<y?(b+=p[D],f+=u[D],h++):(m.push({x:-f/h/i,y:b*g}),f=u[D],b=p[D],h=1);m.push({x:-f/h/i,y:b*g})}}return m.filter(l=>l.x<1e3)}function Kr(e,n){e.forEachNonZero((t,s,i)=>Math.abs(i)<=n?0:i)}function Qr(e,n,t,s,i){let o=1;for(let r of i)o*=t[r];let a=new Ae(o,o);for(let r=0;r<i.length;r++){let m=i[r],l={rows:2**r},c={rows:2**(i.length-r-1)},g=e[m],d=Re(l.rows,c.rows);a.add(d.mul(g));for(let u=0;u<i.length;u++){let p=i[u];if(s.get(m,p)===1){let C={rows:2**u},y={rows:2**(i.length-u-1)},f=xt(l.rows,c.rows).mmul(xt(C.rows,y.rows));f.add(Ot(l.rows,c.rows).mul(-1).mmul(Ot(C.rows,y.rows))),f.add(Re(l.rows,c.rows).mmul(Re(C.rows,y.rows))),a.add(f.mul(n.get(m,p)/2))}}}return a}import nl from"binary-search";import{EVD as sl,Matrix as il}from"ml-matrix";import{SparseMatrix as q}from"ml-sparse-matrix";import{SparseMatrix as el}from"ml-sparse-matrix";function Fn(e){let n=(e-1)/2,t=[],s=[];for(let l=0;l<e;l++)t.push(e-1-l-n),s.push(Math.sqrt(n*(n+1)-t[l]*(t[l]+1)));let i=vt(s,1,e,e);for(let l=0;l<e;l++)s[l]=Math.sqrt(n*(n+1)-t[l]*(t[l]-1));let o=vt(s,-1,e,e),a=i.clone().add(o).mul(.5),r=o.clone().mul(-1).add(i).mul(-.5),m=vt(t,0,e,e);return{x:a,y:r,z:m,m:o,p:i}}function vt(e,n,t,s){let i=new el(t,s,{initialCapacity:20});for(let o=0;o<e.length;o++)o-n>=0&&o-n<t&&o<s&&i.set(o-n,o,e[o]);return i}var tl=Fn(2);function xe(e){return e===2?tl:Fn(e)}var Ne=.01;function Z(e,n={}){let{lineWidth:t=1,maxClusterSize:s=8,frequency:i=400}=n,o=L(e),a=o.chemicalShifts.slice();for(let l=0;l<a.length;l++)a[l]=a[l]*i;let r=o.levels,m=[];for(let l of o.clusters){let c=l.map(y=>y<0?-y-1:y),g=1,d=0,u=[],p=[];if(l.length>s){let y=0;for(;l[y++]<0;);y=l[y-1],u.push(-a[y]);for(let f=0;f<l.length;f++)if(l[f]<0){let b=o.couplingConstants.get(y,c[f])/2,h=u.length;for(let D=0;D<h;D++)u.push(u[D]+b),u[D]-=b}u.sort((f,b)=>f-b),d=u.length,g=1;for(let f=0;f<d;f++)p.push(1)}else{let y=ol(a,o.couplingConstants,r,o.connectivity,c),f=y.rows,b=new sl(y),h=b.eigenvectorMatrix,D=b.realEigenvalues,x=new q(f,f),v=l.length;g=0;for(let F=0;F<v;F++){let w=xe(r[c[F]]),R=1;for(let k=0;k<F;k++)R*=r[c[k]];let j=q.eye(R);R=1;for(let k=F+1;k<v;k++)R*=r[c[k]];let A=q.eye(R),N=j.kroneckerProduct(w.m).kroneckerProduct(A);l[F]>=0?(x.add(N.mul(l[F]+1)),g++):x.add(N.mul(l[F]))}let O=il.zeros(f,f);x.forEachNonZero((F,w,R)=>{if(R>0)for(let j=0;j<h.columns;j++){let A=h.get(w,j);A!==0&&O.set(F,j,O.get(F,j)+A)}return R});let H=O.clone();x.forEachNonZero((F,w,R)=>{if(R<0)for(let j=0;j<h.columns;j++){let A=h.get(w,j);A!==0&&H.set(F,j,H.get(F,j)+A)}return R});let S=h.transpose();O=S.mmul(O);let P=new q(O.to2DArray(),{threshold:Ne});jn(P,Ne),H=S.mmul(H);let M=new q(H.to2DArray(),{threshold:Ne});M.forEachNonZero((F,w,R)=>R),jn(M,Ne),M.forEachNonZero((F,w,R)=>{let j=O.get(F,w);j=Math.min(Math.abs(j),Math.abs(R)),j*=j,d+=j;let A=D[F]-D[w],N=nl(u,A,(k,he)=>k-he);return N<0?(u.splice(-1-N,0,A),p.splice(-1-N,0,j)):p[N]+=j,R})}let C=u.length;if(C>0){g/=d;let y=t/64,f=u[0],b=p[0],h=1;for(let D=1;D<C;D++)Math.abs(u[D]-f/h)<y?(b+=p[D],f+=u[D],h++):(m.push({x:-f/h/i,y:b*g}),f=u[D],b=p[D],h=1);m.push({x:-f/h/i,y:b*g})}}return m.filter(l=>l.x<1e3)}function jn(e,n){e.forEachNonZero((t,s,i)=>Math.abs(i)<=n?0:i)}function ol(e,n,t,s,i){let o=1;for(let r of i)o*=t[r];let a=new q(o,o);for(let r=0;r<i.length;r++){let m=i[r],l=xe(t[m]),c=1;for(let C=0;C<r;C++)c*=t[i[C]];let g=q.eye(c);c=1;for(let C=r+1;C<i.length;C++)c*=t[i[C]];let d=q.eye(c),u=e[m],p=g.kroneckerProduct(l.z).kroneckerProduct(d);a.add(p.mul(u));for(let C=0;C<i.length;C++){let y=i[C];if(s.get(m,y)===1){let f=xe(t[y]),b=1;for(let v=0;v<C;v++)b*=t[i[v]];let h=q.eye(b);b=1;for(let v=C+1;v<i.length;v++)b*=t[i[v]];let D=q.eye(b),x=g.kroneckerProduct(l.x).kroneckerProduct(d).mmul(h.kroneckerProduct(f.x).kroneckerProduct(D));x.add(g.kroneckerProduct(l.y).kroneckerProduct(d).mul(-1).mmul(h.kroneckerProduct(f.y).kroneckerProduct(D))),x.add(g.kroneckerProduct(l.z).kroneckerProduct(d).mmul(h.kroneckerProduct(f.z).kroneckerProduct(D))),a.add(x.mul(n.get(m,y)/2))}}}return a}function Mn(e,n={}){let t=L(e),{lineWidth:s=1,frequency:i=400,from:o=0,to:a=10,nbPoints:r=16*1024,noise:m,baseline:l,shape:c={kind:"gaussian"},isProton:g=t.levels.every(u=>u===2)}=n,d=g?Pn(t,n):Z(t,n);return al(d,{generator:{from:o,to:a,nbPoints:r},peakOptions:{shape:c,width:s/i},noise:m,baseline:l})}import{agnes as rl}from"ml-hclust";import{Matrix as ll}from"ml-matrix";function U(e,n={}){let t=L(e),{chemicalShifts:s,couplingConstants:i,connectivity:o}=t,{frequency:a=400,maxClusterSize:r=8}=n,m=ml(s,i,a),l=rl(m,{method:"single",isDistanceMatrix:!0}),c=[],g=s.length;Pt(l,c,{maxClusterSize:r,force:!1,nSpins:g,connectivity:o});let d=cl(c,r),u=d.length,p=[];for(let C=0;C<u;C++){let y=[];for(let f=0;f<g;f++){let b=d[C][f];b!==0&&y.push(b<0?-(f+1):f)}p.push(y)}return p}function Pt(e,n,t){let{maxClusterSize:s,force:i,nSpins:o,connectivity:a}=t;if(!i&&e.size<=s)n.push(wn(e.indices(),o));else for(let r of e.children)if(r.size<=s){let m=wn(r.indices(),o),l=0;for(let c=0;c<o;c++)if(m[c]===1){for(let g=0;g<o;g++)a.get(c,g)===1&&m[g]===0&&(m[g]=-1,l++);l++}l<=s?n.push(m):r.index<0?Pt(r,n,{maxClusterSize:s,force:!0,nSpins:o,connectivity:a}):(m[r.index]=2,n.push(m))}else Pt(r,n,{maxClusterSize:s,force:!1,nSpins:o,connectivity:a})}function ml(e,n,t){let s=n.rows,i=n.columns,o=ll.zeros(s,s);for(let a=0;a<s;a++)for(let r=a;r<i;r++){let m=n.get(a,r);if(e[a]-e[r]!==0){let l=1-Math.abs(m/((e[a]-e[r])*t));o.set(a,r,l),o.set(r,a,l)}else a===r||m!==0||(o.set(a,r,1),o.set(r,a,1))}return o.to2DArray()}function cl(e,n){for(let t=e.length-1;t>=0;t--){let s=e[t],i=s.length,o=0;for(;o<i&&s[o++]!==-1;);if(!(o>=i))for(let a=e.length-1;a>=t+1;a--){let r=e[a],m=0,l=0;for(let c=0;c<i;c++)s[c]*r[c]===-1&&l++,(s[c]!==0||r[c]!==0)&&m++;if(l>0&&m<=n){for(let c=0;c<i;c++)r[c]===1?s[c]=1:r[c]===-1&&s[c]!==1&&(s[c]=-1);e.splice(a,1)}}}return e}function wn(e,n){let t=new Int16Array(n);for(let s of e)t[s]=1;return t}function fl(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 ke(e,n={}){let t=ie(e);fl(t);let{frequency:s=400,shape:i={kind:"gaussian"},from:o=0,to:a=10,lineWidth:r=1,nbPoints:m=16*1024,maxValue:l=1e8,maxClusterSize:c=8,...g}=n;if(t.length===0)return{x:ul({from:o,to:a,size:m}),y:new Float64Array(m)};let d=W(t);d.clusters=U(d,{frequency:s,maxClusterSize:c});let u=Mn(d,{frequency:s,from:o,to:a,nbPoints:m,lineWidth:r,shape:i,maxClusterSize:c,...g});return l&&gl(u.y)===0&&(u.y=dl(u.y,{max:l})),u}import{getGyromagneticRatio as Rn}from"gyromagnetic-ratio";function Oe(e,n){let{nucleus:t,frequency:s}=n,i=Rn(e),o=Rn(t);if(!o||!i)throw new Error(`${e} or ${t} is not supported`);return s*i/o}var op=Oe;function An(e,n){let{nbPoints:t,lineWidth:s,frequency:i}=n,o=[];for(let a in e)if(a==="proton"||a==="carbon"){let r=e[a];if(!r)continue;o.push(pl(r,{nbPoints:t,lineWidth:s,...n[a],experiment:a,frequency:i}))}return o}function pl(e,n){let{frequency:t=400,experiment:s}=n,i=Oe(e.nucleus,{nucleus:"1H",frequency:t}),{x:o,y:a}=ke(e.signals,{...n,frequency:i});return{data:{x:o,re:a,im:null},info:{nucleus:e.nucleus,dimension:1,isComplex:!1,originFrequency:i,baseFrequency:i,pulseSequence:"prediction",experiment:s,isFt:!0},ranges:{values:e.ranges}}}import{xEnsureFloat64 as Cl}from"ml-spectra-processing";import{generateSpectrum2D as yl}from"spectrum-generator";function K(e){return typeof e!="object"?{x:e,y:e}:{...e}}function Nn(e,n={}){let{from:t=-1,to:s=12,nbPoints:i=512,factor:o=3}=n,{width:a=.02}=n,r={x:[],y:[],z:[]};for(let c of e)r.x.push(c.x.delta),r.y.push(c.y.delta),r.z.push(1e6);let{z:m,...l}=yl(bl(r),{generator:{from:K(t),to:K(s),nbPoints:K(i)},peaks:{width:K(a),factor:o}});return{z:m.map(Cl),...l}}function bl(e){let n=structuredClone(e);for(let t=0;t<n.x.length;t++)for(let s=t+1;s<n.x.length;s++)n.x[t]===n.x[s]&&n.y[t]===n.y[s]&&(n.z[t]+=n.z[s],n.x.splice(s,1),n.y.splice(s,1),n.z.splice(s,1),s--);return n}function kn(e,n){let t=Oe(e[1],{nucleus:e[0],frequency:n});return[n,t]}function Tn(e,n){let t=[];for(let s in e){if(!Dl(s)||!e[s])continue;let i=e[s];t.push(hl(i,{experiment:s,...n}))}return t}function hl(e,n){let{signals:t,zones:s,nuclei:i}=e,{experiment:o,frequency:a,width:r=Hl(i),nbPoints:m,fromTo:l}=n,c=kn(i,a),g=l[In(i[0])],d=l[In(i[1])],u=xl(r,c),p=Nn(t,{from:{x:g.from,y:d.from},to:{x:g.to,y:d.to},nbPoints:m,factor:3,width:u}),C=c.join(",");return{data:{rr:{...p,noise:.01}},info:{nucleus:i,originFrequency:C,baseFrequency:C,pulseSequence:o,experiment:"2d"},zones:{values:s}}}function Dl(e){return["cosy","hsqc","hmbc"].includes(e)}function Hl(e){return{x:8,y:e[0]===e[1]?8:24}}function xl(e,n){let t=K(e);return{x:t.x/n[0],y:t.y/n[1]}}function In(e){return e.includes("H")?"proton":"carbon"}async function Sp(e,n={}){let{logger:t,simulation:s={oneD:{},twoD:{}},prediction:i={}}=n,{spectra:o}=await Y(e,{logger:t,...i});!("frequency"in s)&&t&&t.warn("Frequency is settled to 400 MHz");let{frequency:a=400,oneD:r,twoD:m}=s,l={proton:{from:-1,to:12},carbon:{from:-10,to:220},nbPoints:65536,lineWidth:1,...r},c={frequency:a,fromTo:{proton:l.proton,carbon:l.carbon},nbPoints:{x:1024,y:1024},...m},g=An(o,{frequency:a,...l}),d=Tn(o,c);return{spectra:[...g,...d],molecules:[{molfile:e.toMolfile()}]}}import{TreeSet as Pl}from"ml-tree-set";function En(e){let{restrictionByCS:n,predictions:t,targets:s,useIntegrationRestriction:i}=e,{tolerance:o,chemicalShiftRestriction:a}=n,r=Math.abs(o),m={};for(let l in t){let c=t[l];if(c.error&&(c.error=Math.abs(c.error)),m[l]=[],s)for(let g in s){let d=s[g];if(i&&d.integration>0?c.nbAtoms-d.integration<1:!0)if(!a||c.delta===void 0)m[l].push(g);else{let p=r;c.error&&(p=Math.max(p,c.error));let C=d.signals&&d.signals.length>0?d.signals[0].delta:(d.to+d.from)/2;Math.abs(c.delta-C-r)<4*r&&m[l].push(g)}}m[l].push("*")}return m}function zn(e,n){let{useIntegrationRestriction:t,diaIDPeerPossibleAssignment:s,nbAllowedUnAssigned:i,restrictionByCS:o,predictions:a,targets:r}=n,{useChemicalShiftScore:m}=o,l=0,c=e.length,g={},d=[];for(let y=0;y<e.length;y++){let f=e[y];f&&f!=="*"&&(d.push(y),g[f]||(g[f]=[]),g[f].push(s[y])),f==="*"&&l++}if(l>i)return 0;let u=Object.keys(g);if(u.length===0)return 0;if(t)for(let y of u){let f=g[y],b=0;for(let D of f){let x=a[D];b+=x.allHydrogens}let{integration:h}=r[y];if(b-h>=.5)return 0}let p=m?Ol(e,n):1,C=l/c;return p-C}function Ol(e,n){let{tolerance:t}=n.restrictionByCS,{diaIDPeerPossibleAssignment:s,predictions:i,targets:o}=n,a=0,r=0;for(let m=0;m<e.length;m++){let l=e[m];if(l&&l!=="*"){r++;let c=s[m],g=i[c],d=o[l],u=t;if(g.error&&(u=Math.max(g.error,t)),g.delta===void 0)a+=1;else{let p=d.signals&&d.signals.length>0?d.signals[0].delta:(d.to+d.from)/2,C=Math.abs(g.delta-p);C<u?a+=1:(C=Math.abs(C-u),a+=-.25/u*C+1)}}}return r>0&&(a/=r),a}function Ft(e,n,t,s){let{nSources:i,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:m,targets:l,predictions:c,lowerBoundScore:g,nbAllowedUnAssigned:d,possibleAssignmentMap:u,useIntegrationRestriction:p,diaIDPeerPossibleAssignment:C}=e;if(Date.now()-r>a)return;let y=C[n],f=u[y];for(let b of f){t[n]=b;let h=zn(t,{useIntegrationRestriction:p,diaIDPeerPossibleAssignment:C,nbAllowedUnAssigned:d,restrictionByCS:o,predictions:c,targets:l});if(h===0){b==="*"&&(t[n]=null);continue}n===i-1&&h>=g?Sl(s,{predictions:c,partial:t,score:h,maxSolutions:m}):n<i-1&&Ft({nSources:i,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:m,targets:l,predictions:c,lowerBoundScore:g,nbAllowedUnAssigned:d,possibleAssignmentMap:u,useIntegrationRestriction:p,diaIDPeerPossibleAssignment:C},n+1,structuredClone(t),s)}}function Sl(e,n){let{score:t,maxSolutions:s,partial:i,predictions:o}=n;e.nSolutions++;let a={assignment:structuredClone(i),score:t/vl(i,o)};if(e.nSolutions>=s){let r=e.solutions.last();a.score>r.score&&(e.solutions.pollLast(),e.solutions.add(a))}else e.solutions.add(a),e.nSolutions++}function vl(e,n){let t=Object.keys(n).length,s=new Set(e),i=t-s.size;return i>0?2*i:1}var Fl=(e,n)=>n.score-e.score;async function Ie(e){let{restrictionByCS:n={},useIntegrationRestriction:t,timeout:s,minScore:i,nbAllowedUnAssigned:o,maxSolutions:a,targets:r,joinedSignals:m}=e,{tolerance:l=1,useChemicalShiftScore:c=!1,chemicalShiftRestriction:g=!0}=n,d=m.length,u={};for(let D of m){let x=D.diaIDs[0],v=D.atoms[0];u[x]={...D,diaIDIndex:v,allHydrogens:D.nbAtoms}}let p=En({restrictionByCS:{tolerance:l,useChemicalShiftScore:c,chemicalShiftRestriction:g},useIntegrationRestriction:t,predictions:u,targets:r}),C=Object.keys(p),y=new Array(d).fill(null),f={solutions:new Pl(Fl),nSolutions:0},b=Date.now();Ft({nSources:d,restrictionByCS:{tolerance:l,useChemicalShiftScore:c,chemicalShiftRestriction:g},timeout:s,timeStart:b,targets:r,predictions:u,maxSolutions:a,lowerBoundScore:i,nbAllowedUnAssigned:o,possibleAssignmentMap:p,diaIDPeerPossibleAssignment:C,useIntegrationRestriction:t},0,y,f);let h=[];for(let D of f.solutions.elements){let{assignment:x,score:v}=D,O=structuredClone(r);for(let H=0;H<x.length;H++){let S=x[H];if(typeof S!="string")continue;let P=O[S];(!P.signals||P.signals.length===0)&&(P.signals=[{delta:(P.to+P.from)/2}]);let M=P.signals[0];M.diaIDs||(M.diaIDs=[]),S&&M.diaIDs.push(C[H])}h.push({score:v,assignment:Object.values(O)})}return h}function jl(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 Ml(e){for(let n of e)if(n.integration===void 0)throw new Error("ranges has not integration property")}async function Lp(e,n,t={}){let{restrictionByCS:s,minScore:i=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:r=6e3,predictionOptions:m={}}=t;if(!n)throw new Error("It is needed a OCL molecule instance to assign");let{spectra:l}=await Y(n,{predictOptions:{H:m}}),c=l.proton?.joinedSignals||[];Ml(e),jl(c);let g={};for(let d of e){let{id:u=crypto.randomUUID()}=d;g[u]=structuredClone(d)}return Ie({restrictionByCS:s,timeout:r,minScore:i,nbAllowedUnAssigned:a,maxSolutions:o,targets:g,joinedSignals:c,useIntegrationRestriction:!0})}function wl(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 Rl(e){let n=structuredClone(e);for(let t of n)t.integration===void 0&&(t.integration=0);return n}async function Zp(e,n,t={}){let{restrictionByCS:s={},minScore:i=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:r=6e3,predictionOptions:m={}}=t,{spectra:l}=await Y(n,{predictOptions:{C:m}}),c=l.carbon?.joinedSignals||[];wl(c);let g=Rl(e),d={};for(let u of g){let{id:p=crypto.randomUUID()}=u;d[p]=structuredClone(u)}return Ie({restrictionByCS:s,timeout:r,minScore:i,nbAllowedUnAssigned:a,maxSolutions:o,targets:d,joinedSignals:c,useIntegrationRestriction:!1})}import{ensureHeterotopicChiralBonds as Ql}from"openchemlib-utils";import{TreeSet as Yn}from"ml-tree-set";import{getConnectivityMatrix as Ll}from"openchemlib-utils";import{getCorrelationDelta as Al}from"nmr-correlation";function Bn(e,n){let{restrictionByCS:t,predictions:s,targets:i}=n,{tolerance:o,chemicalShiftRestriction:a}=t,r=Object.keys(s);for(let m of r){let l=o[m],c=s[m],g=i[m];e[m]||(e[m]={});for(let d in c){let u=c[d];if(e[m][d]=[],g)for(let p in g){let C=g[p],{integration:y,protonsCount:f}=C;if(y?m==="H"?u.nbAtoms-y<1:f.length>0?f.includes(u.protonsCount):!0:!0)if(!a||u.delta===void 0)e[m][d].push(p);else{let h=Al(C);if(h===void 0)throw new Error("Correlation has not delta");Math.abs(u.delta-h-l)<4*l&&e[m][d].push(p)}}e[m][d].push("*")}}return e}import{getCorrelationDelta as kl}from"nmr-correlation";function Nl(e,n,t){let s=e[0],{H:i=[]}=n[s].attachment,o=[{targetIDs:[s],attachments:new Set(i)}];for(let a=1;a<e.length;a++){let r=e[a],m=n[r],{H:l=[]}=m.attachment,c=!0;for(let g of o)if(l.some(u=>g.attachments.has(u))){c=!1,g.targetIDs.push(r);for(let u of l)g.attachments.add(u);break}c&&o.push({targetIDs:[r],attachments:new Set(l)})}return o.map(a=>({atomType:"C",targetIDs:a.targetIDs,integration:t?Array.from(a.attachments).reduce((r,m)=>t[m].integration+r,0):0}))}var Xn=Nl;function Ln(e,n){let{diaIDPeerPossibleAssignment:t,infoByAtomTypes:s,restrictionByCS:i,predictions:o,targets:a,correlations:r}=n,{tolerance:m,useChemicalShiftScore:l}=i,c=0,g=0,d={},u={},p=Object.keys(e);for(let O of p){let H=0,{nbAllowedUnAssigned:S}=s[O],P={},M=e[O]||[];d[O]=P,u[O]=[],g+=M.length;for(let F=0;F<M.length;F++){let w=M[F];w&&w!=="*"&&(u[O].push(F),P[w]||(P[w]=[]),P[w].push(t[O][F])),w==="*"&&H++}if(H>S)return 0;c+=H}let C={};for(let O in d)C[O]=Object.keys(d[O]);if(Object.values(C).every(O=>O.length===0))return 0;let f=Tl.bind({},o),b=[];for(let O in e)if(O==="C"&&C[O].length>0)b.push(...Xn(C[O],a[O],r));else for(let H of C[O])b.push({atomType:O,targetIDs:[H],integration:a.H[H].integration});for(let O of b){let{integration:H,atomType:S,targetIDs:P}=O;if(H===void 0||Number.isNaN(H))continue;let M=0;for(let F of P){let w=d[S][F];for(let R of w){let{prediction:j,atomType:A}=f(R);S===A&&(M+=j.allHydrogens)}}if(M-H>=5)return 0}let h=1,D=1;if(l){D=0,h=0;for(let O of Object.keys(e)){let H=e[O],S=a[O];for(let P=0;P<H.length;P++){let M=H[P];if(M&&M!=="*"){h++;let F=t[O][P],w=o[O][F],R=S[M],j=m[O];if(w.delta===void 0)D+=1;else{let A=kl(R);if(A===void 0)throw new Error("correlation has not delta");let N=Math.abs(w.delta-A);N<j?D+=1:(N=Math.abs(N-j),D+=-.25/j*N+1)}}}}h>0&&(D/=h)}let x=0;if(El(C)>1){let O={},H=[];for(let P of Object.keys(u))H=H.concat(u[P].map(M=>({index:M,atomType:P})));for(let P=0;P<H.length;P++){let{atomType:M,index:F}=H[P],w=o[M][t[M][F]];for(let R=P+1;R<H.length;R++){let{atomType:j,index:A}=H[R],N=o[j][t[j][A]],he=w.pathLength[N.diaIDIndex]<5,De=e[M][F],He=e[j][A];if(!De||!He)continue;let Ct=De>He?`${He} ${De}`:`${De} ${He}`,nn=Il({from:{targetID:De,atomType:M},to:{targetID:He,atomType:j}},a),sn=he?nn?1:0:nn?0:1;O[Ct]=O[Ct]?Math.max(O[Ct],sn):sn}}let S=0;for(let P in O)S+=O[P];x=S/(H.length*(H.length-1)/2)}let v=c/g;return D===0?x-v:x===0?D-v:(D+x)/2-v}function Il(e,n){let{from:t,to:s}=e;if(t.targetID===s.targetID)return!0;let i=n[t.atomType][t.targetID],o=n[s.atomType][s.targetID];for(let a of o.link)for(let r of i.link)if(r.signal.id===a.signal.id)return!0;return!1}function Tl(e,n){let t=Object.keys(e);for(let s of t){let i=e[s];if(!i)throw new Error(`prediction by ${s}`);if(i[n])return{atomType:s,prediction:i[n]}}throw new Error(`There is not prediction for ${n}`)}function El(e){let n=0;for(let t in e)n+=e[t].length;return n}function jt(e,n,t,s){let{currentAtomTypes:i,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:m,targets:l,predictions:c,correlations:g,lowerBoundScore:d,possibleAssignmentMap:u,diaIDPeerPossibleAssignment:p}=e;if(!(Date.now()-r>a))for(let C of i){let{currentIndex:y,nSources:f}=n[C];if(y>=f-1&&t[C][y]!==null)continue;let b=p[C][y],h=u[C][b];for(let D of h){t[C][y]=D;let x=Ln(t,{diaIDPeerPossibleAssignment:p,infoByAtomTypes:n,restrictionByCS:o,predictions:c,correlations:g,targets:l});if(x!==0)if(Bl(i,n)&&x>=d)zl(s,{predictions:c,partial:t,score:x,maxSolutions:m});else{let v=structuredClone(n);v[C].currentIndex+=1,jt({currentAtomTypes:i,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:m,targets:l,predictions:c,correlations:g,lowerBoundScore:d,possibleAssignmentMap:u,diaIDPeerPossibleAssignment:p},v,structuredClone(t),s)}}}}function zl(e,n){let{score:t,maxSolutions:s,partial:i,predictions:o}=n,a={assignment:structuredClone(i),score:t/Xl(i,o)};if(e.nSolutions>=s){let r=e.solutions.last();a.score>r.score&&(e.solutions.pollLast(),e.solutions.add(a))}else e.solutions.add(a),e.nSolutions++}function Bl(e,n){let t=!0;for(let s of e){let{currentIndex:i,nSources:o}=n[s];t=t&&i>=o-1}return t}function Xl(e,n){let t=0;for(let s in n){let i=Object.keys(n[s]).length,o=new Set(e[s]);t+=i-o.size}return t>0?2*t:1}function V(e){return"ranges"in e}function qn(e,n){for(let t=0;t<n.length;t++){let s=n[t],i=V(s)?s.ranges:s.zones;for(let o=0;o<i.length;o++){let a=i[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 Wn=(e,n)=>n.score-e.score;function ql(e){let n=["nbAtoms","diaIDs","atoms"];for(let t of e)for(let s of n)if(!t[s])throw new Error(`property ${s} does not exist`)}var Yl={C:(e,n)=>e.getAllHydrogens(n),H:()=>1};async function Zn(e){let{spectra:n,molecule:t,restrictionByCS:s,timeout:i,minScore:o,nbAllowedUnAssigned:a={},maxSolutions:r,correlations:m,assignmentOrder:l,predictionOptions:c,predictions:g={},targets:d}=e,u=o,p={solutions:new Yn(Wn),nSolutions:0},C=Ll(t,{pathLength:!0}),y={},f={},b={},h={};for(let D of l){for(let O of D){let H={[O]:c[O]},S=g[O],P=await Vl({molecule:t,predictedSignals:S,options:H,atomType:O});ql(P),f[O]||(f[O]={});let M=0;for(let F of P){let w=F.diaIDs[0],R=F.atoms[0],j=Yl[O](t,R);M+=F.nbAtoms*j,f[O][w]={...F,diaIDIndex:R,allHydrogens:F.nbAtoms*j,protonsCount:j,pathLength:C[R]}}for(let F in f[O])f[O][F].allHydrogens*=100/M;y[O]={nSources:P.length,currentIndex:0,nbAllowedUnAssigned:a[O]||0}}b=Bn(b,{restrictionByCS:s,predictions:f,targets:d}),h={};for(let O in b)h[O]=Object.keys(b[O]);let x=Zl(p,y,D);p={solutions:new Yn(Wn),nSolutions:0};let v=Date.now();for(let O of x)jt({currentAtomTypes:D,restrictionByCS:s,timeout:i,timeStart:v,targets:d,predictions:f,correlations:m,maxSolutions:r,lowerBoundScore:u,possibleAssignmentMap:b,diaIDPeerPossibleAssignment:h},y,O,p)}return Wl({store:p,spectra:n,diaIDPeerPossibleAssignment:h,targets:d})}function Wl(e){let{store:n,spectra:t,diaIDPeerPossibleAssignment:s,targets:i}=e,{solutions:o}=n,a={},r=Object.keys(i);for(let l of r){let c=i[l];for(let g in c){let d=c[g];for(let u of d.link){let p=u.signal.id;a[p]||(a[u.signal.id]=qn(p,t))}}}let m=[];for(let l of o.elements){let c=structuredClone(t),{assignment:g,score:d}=l,u=Object.keys(g);for(let p of u){let C=i[p],y=g[p];for(let f=0;f<y.length;f++){let b=y[f];if(b==="*"||!b)continue;let h=C[b],D=s[p][f];for(let x of h.link){let{spectrumIndex:v,elementIndex:O,signalIndex:H}=a[x.signal.id],S=c[v];if(V(S)){let{ranges:P}=S,F=P[O].signals[H];if(F.diaIDs||(F.diaIDs=[]),F.diaIDs.includes(D))continue;F.diaIDs.push(D)}else{let P=x.axis,M=S.zones[O].signals[H];if(M[P].diaIDs||(M[P].diaIDs=[]),M[P].diaIDs?.includes(D))continue;M[P].diaIDs?.push(D)}}}}m.push({score:d,assignment:c})}return m}function Zl(e,n,t){return e.nSolutions>0?e.solutions.elements.map(s=>{let i=s.assignment;for(let o of t)i[o]=Un(n[o].nSources);return i}):Ul(n,t)}function Ul(e,n){let t={},s=Object.keys(e);for(let i of s){let o=n.includes(i)?null:"*";t[i]=Un(e[i].nSources,o)}return[t]}function Un(e,n=null){let t=new Array(e);for(let s=0;s<e;s++)t[s]=n;return t}async function Vl(e){let{molecule:n,predictedSignals:t,options:s,atomType:i}=e;if(t)return t;let{spectra:o}=await Y(n,{predictOptions:s});return o[i==="C"?"carbon":"proton"]?.joinedSignals||[]}function Vn(e=[]){let n=structuredClone(e),t=[];for(let s of n){if(!("info"in s))throw new Error("each spectrum should contain info properties with nucleus information");if(V(s)){let{info:i,id:o}=s,a=Te(s.ranges);t.push({id:o,info:i,ranges:a})}else{let{info:i,id:o,zones:a}=s,r=Te(a);t.push({id:o,info:i,zones:r})}}return t}function Gl(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 Te(e){for(let n of e){n.id||(n.id=crypto.randomUUID());for(let t of n.signals||[])t.id||(t.id=crypto.randomUUID())}return Gl(e),e}import{buildCorrelationData as $l}from"nmr-correlation";function Gn(e=[]){let n=structuredClone(e),t=[];for(let s of n)if(V(s)){let{id:i,info:o}=s,a=Jl({id:i,info:o,ranges:s.ranges});t.push({id:i,info:o,ranges:{values:a}})}else{let{id:i,info:o,zones:a}=s;t.push({id:i,info:o,zones:{values:a}})}return t}function Jl(e){if(e.info.nucleus!=="1H")return e.ranges;let n=e.ranges.reduce((t,s)=>t+(s.integration??0),0);for(let t of e.ranges)if(t.integration&&(t.integration*=100/n,t.signals)){let s=t.signals.reduce((i,o)=>i+(o.integration??0),0);for(let i of t.signals)i.integration?i.integration*=t.integration/s:i.integration=t.integration}return e.ranges}function Jn(e,n){let{H:t=[]}=e,s=0;for(let i of t){let o=n[i];s+=Number(o.link[0].signal.integration)}return s}function $n(e,n={}){let{tolerance:t={C:.25,H:.05}}=n,s=Gn(e),o=$l(s,{tolerance:t}).values.map(r=>({...r,integration:0})),a={H:{},C:{}};for(let r of o){if(r.pseudo)continue;let{id:m,atomType:l,link:c,attachment:g}=r;(l==="H"||l==="C")&&(a[l][m]=r,l==="H"?a[l][m].integration=c[0].signal.integration||0:a[l][m].integration=Jn(g,o),a[l][m]=r)}return{targets:a,correlations:o}}function _l(e,n=[]){let t=Kl(e),{hasHSQC:s,types:i}=t;if(n.length>0)return{assignmentOrder:n,experimentTypes:t};let o=[];return s?o.push(["C"],["H"]):o.push(i.filter(a=>a==="H"||a==="C")),{assignmentOrder:o,experimentTypes:t}}var _n=_l;function Kl(e){let n=new Set;for(let t of e)for(let s of t.link){let i=s.experimentType;i==="1d"&&(i=s.atomType[0].toUpperCase()),n.add(i)}return{types:Array.from(n),hasProton:n.has("H"),hasCarbon:n.has("C"),hasHSQC:n.has("hsqc")}}async function FC(e,n={}){let{restrictionByCS:t={},justAssign:s,minScore:i=.01,maxSolutions:o=10,nbAllowedUnAssigned:a,timeout:r=6e3,predictionOptions:m={},predictions:l={},correlation:c={}}=n,{tolerance:g={H:.2,C:1},useChemicalShiftScore:d=!1,chemicalShiftRestriction:u=!0}=t,p=e.molecule;if(!p)throw new Error("It is needed a molecule to assign");p.addImplicitHydrogens(),Ql(p);let C=Vn(e.spectra),{targets:y,correlations:f}=$n(C,c),{assignmentOrder:b}=_n(f,s);return await Zn({restrictionByCS:{tolerance:g,useChemicalShiftScore:d,chemicalShiftRestriction:u},spectra:C,molecule:p,timeout:r,minScore:i,maxSolutions:o,assignmentOrder:b,nbAllowedUnAssigned:a,correlations:f,targets:y,predictionOptions:m,predictions:l})}var em={unspecified:"Unspecified",unknown:"Unknown",signal:"Signal",residualSolvent:"Residual solvent",reference:"Reference",nmrSolvent:"NMR Solvent",impurity:"Impurity",standard:"Standard",artifact:"Artifact",p1:"Product 1",p2:"Product 2",p3:"Product 3"};function tm(e){return typeof e=="string"&&em[e]!==void 0}function Q(e){return e===void 0?"signal":tm(e)?e:"unspecified"}var Ee=new Set(["signal"]);var Kn=_.toSorted((e,n)=>e.multiplicity===null&&n.multiplicity===null?0:e.multiplicity===null?1:n.multiplicity===null?-1:e.multiplicity-n.multiplicity),Mt=Kn.map(e=>e.value),ze=Kn.map(e=>e.acs||e.value);import{Molecule as nm}from"openchemlib";import{TopicMolecule as sm}from"openchemlib-utils";function Se(e,n,t){let{name:s}=e,i=t[s],{idCode:o}=n[i];if(i===void 0)throw new Error("atom map does not exists");return{...e,idCode:o,atom:i}}function Qn(e,n,t){let s=[];for(let i of e){let{from:o,to:a}=i;s.push({...i,from:o.map(r=>Se(r,n,t)),to:a.map(r=>Se(r,n,t))})}return s}function es(e,n,t){let s=[];for(let i of e){let{atoms:o}=i;s.push({...i,atoms:o.map(a=>Se(a,n,t))})}return s}function ns(e,n){let t=[],s=wt(n),i=n[0].nucleusType.atomicNumber;for(let o of e){let a=wt(o.from),r=ts(s,a),l=o[r?"to":"from"],c=r?a:wt(o.to),{nucleusType:{atomicNumber:g},idCode:d}=l[0];!ts(s,c)||g!==i||t.push({coupling:o.value,atoms:l.map(u=>u.atom),diaIDs:[d]})}return t}function ts(e,n){for(let t of e)if(n.has(t))return!0;return!1}function wt(e){let n=e.filter(t=>t.shift!==null).map(t=>t.shift);return new Set(n)}function ss(e,n,t){let s=new Set,i=[];for(let o of e){let{name:a}=o,r=n[a],{idCode:m}=t[r];if(!r)throw new Error("atom mapping does not exists");s.add(m),i.push(r)}return{diaIDs:Array.from(s),atoms:i}}function is(e){let n=[];for(let t of e){let{atoms:s=[],...i}=t;if(s.length>1)for(let o of s)n.push({...i,atoms:[o]});else n.push(t)}return n}function os(e){let n=[];for(let t of e){let s=is(t.js);for(let i of t.atoms){let o={...t,atoms:[i],nbAtoms:1,js:s};n.push(o)}}return n}function as(e,n){let{atomicNumber:t=1,atomMap:s,molfile:i}=n,o=[],a=nm.fromMolfile(i),m=new sm(a).diaIDsAndInfo,l=Qn(e.couplings,m,s),c=es(e.shifts,m,s);for(let g of c){let{atoms:d,value:u}=g;if(!d.some(C=>C.nucleusType.atomicNumber===t))continue;let p={delta:u,nbAtoms:d.length,...ss(d,s,m),js:ns(l,d)};o.push(p)}return os(o)}function rs(e){return{molarFraction:{value:e.v,low:e.vl,high:e.vh},fieldStrength:e.f,baseItensity:e.bi,intensityLimit:e.il,spinSystemFlags:e.sf,spinSystemType:um(e.sst),analysisType:e.at,inchiKey:e.ik,populations:im(e.p),lineShapes:dm(e.l),shiftGroups:cm(e.sg),shifts:om(e.s),couplingGroups:gm(e.cg),couplings:am(e.c),atoms:rm(e.a),bonds:lm(e.b)}}function im(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,population:{value:t.v,low:t.vl,high:t.vh},spinSystemFlags:t.sf});return n}function om(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,shiftGroup:t.sg});return n}function am(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,couplingGroup:t.cg,shifts:{from:t.s[0],to:t.s[1]}});return n}function rm(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,nucleusType:fm(t.nc),cipRank:{canonical:t.crcan,rd:t.crrd,nmr:t.crnmr},ordinal:t.o,stereochemistryFlags:t.rs,spinSystemFlags:t.sf,formalcharge:t.fc,partialCharge:t.c,coordinates2D:t.c2d,coordinates3D:t.c3d,parent2D:t.p2d,shift:t.s});return n}function lm(e){let n=[];for(let t of e)n.push({id:t.id,bondType:mm(t.b),stereochemistryFlags:t.rs,spinSystemFlags:t.sf,atoms:t.a});return n}function mm(e){switch(e){case 0:return"NONE";case 1:return"SINGLE";case 2:return"DOUBLE";case 3:return"TRIPLE";case 4:return"CONJUGATED";case 5:return"SINGLE_UP";case 6:return"SINGLE_DOWN";default:throw new Error(`Unknown bond type: ${e}`)}}function cm(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,shift:{value:t.v,low:t.vl,high:t.vh},spin2:t.s,spinCount:t.c,exchangeable:t.ex,spinSystemFlags:t.sf,gamma:t.g,iterationWeight:t.iw,response:{value:t.rs.v,low:t.rs.vl,high:t.rs.vh,sf:t.rs.sf},population:t.p,lineShape:t.l});return n}function gm(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.parentID,name:t.name,remarks:t.remarks,coupling:{value:t.v,low:t.vl,high:t.vh},spinSystemFlags:t.sf,couplingType:t.t});return n}function dm(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,spinSystemFlags:t.sf,lineWidth:{value:t.l.v,low:t.l.low,high:t.l.high},gaussian:{value:t.g.v,low:t.g.low,high:t.g.high}});return n}function um(e){switch(e){case 0:return"NONE";case 1:return"SOLUTE";case 2:return"SOLVENT";case 4:return"IMPURITY";case 8:return"REFERENCE";case 16:return"CALIBRANT";case 32:return"ERROR_MESSAGE";default:throw new Error(`Unexpected spinSystemType: ${e}`)}}function fm(e){return{atomicNumber:(e&65024)>>9,isotope:e&511}}function ls(e,n){let{logger:t}=n;t.debug("Parsing CT json results");let s=rs(e),i=pm(s),o=Cm(s);return{...s,shifts:i,couplings:o}}function pm(e){let n=e.shifts,t=ym(e),s=ms(e),i=[];for(let o of n){let a=t[o.shiftGroup];if(!a)throw new Error(`Shift group ${o.shiftGroup} not found`);let r=s[o.id];if(!r)throw new Error(`Atom not found: ${o.id}`);i.push({atoms:r,value:a.shift.value})}return i}function Cm(e){let n=e.couplings,t=bm(e.couplingGroups),s=ms(e),i=[];for(let o of n){let a=t[o.couplingGroup];if(!a)throw new Error(`Coupling group ${o.couplingGroup} not found`);let r=s[o.shifts.from];if(!r)throw new Error(`Atom not found: ${o.shifts.from}`);let m=s[o.shifts.to];if(!m)throw new Error(`Atom not found: ${o.shifts.to}`);i.push({from:r,to:m,value:a.coupling.value})}return i}function ms(e){let n={};for(let t of e.atoms){if(!t.shift)continue;let s=t.shift;n[s]||(n[s]=[]),n[s].push(t)}return n}function ym(e){let n={};for(let t of e.shiftGroups)n[t.id]=t;return n}function bm(e){let n={};for(let t of e)n[t.id]=t;return n}function cs(e){let n={};for(let t of e)n[t.name]=t.ordinal;return n}function s5(e,n,t){let s=ls(e,{logger:console}),i=cs(s.atoms),o=as(s,{atomMap:i,molfile:n,...t});return{...s,signals:o}}var o5=[{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 oe=[];for(let{label:e,value:n,names:t}of _)oe.push(e,n,...t);oe.sort((e,n)=>n.length-e.length);oe=oe.map(e=>String.raw`(broad|br)?\.?\s?${e}\s?(broad|br)?\.?\s*`);var hm=new RegExp(oe.join("|"),"g"),Dm=new RegExp(`^(${oe.join("|")})*$`),gs=/(?:broad|br)\.?/;function ae(e){if(!Dm.exec(e))return[];if(/^\s*$/.exec(e))return[];let n=e.match(hm);if(!n)return[];let t=[];for(let s of n){let i=gs.test(s),o=s.replace(gs,"").replaceAll(".","").trim();for(let a of _)if(o===a.label||o===a.value||a.names.includes(o)){t.push({...a,match:s.trim(),isBroad:i});break}}return t}function Be(e,n={}){let{nucleus:t="1H",frequency:s=400}=n,{tolerance:i=Hm(t)/s}=n,o=0,{js:a=[],multiplicity:r,delta:m}=e;if(a.length>0)for(let l of a){let{coupling:c,multiplicity:g="d"}=l;o+=X[g]*c/s}else r==="m"?o=16/s:(r==="b"||r==="br s")&&(o=7/s);return o=i+o/2,{from:m-o,to:m+o}}function Hm(e){switch(e.toUpperCase()){case"1H":return 1.5;case"13C":return 3;default:return 2}}function Xe(e){let n=/ *(?<before>[^(]*?) *\( *(?<inside>.*?) *\) *(?<after>.*?) */.exec(e);return n?n.groups:{before:e,inside:"",after:""}}function Le(e,n={}){let{nucleus:t,frequency:s,logger:i}=n,o=Xe(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!=="",m=Number(a.groups.from),l=r?Number(a.groups.to):m,c=o.inside.split(/ *, */),g={delta:Number.NaN,js:[]},d={from:m,to:l,signals:[g]},u=c.filter(f=>f.match(/^[0-9]+\s*H$/));u.length===1&&(d.integration=Number(u[0].replace("H","")));let p=c.filter(f=>f.match(/^([br ]*)\.*\s*[a-zA-Z]+\.*$/));if(p.length===1){let f=p[0];f==="m"?r?(g.delta=(m+l)/2,g.multiplicity=f):(g.delta=m,g.multiplicity=f):r||(g.delta=m,g.multiplicity=f)}else r?(g.delta=(m+l)/2,g.multiplicity="s"):(g.delta=m,g.multiplicity="s");let C=c.filter(f=>f.match(/(Hz|J|^[0-9.]+$)/)).map(f=>Number(f.replace(/J[0-9.]*\s*=/,"J =").replaceAll(/[^0-9.]/g,""))),y=ae(g.multiplicity||"");if(y.length===C.length)for(let f=0;f<y.length;f++)g.js?g.js.push({coupling:C[f],multiplicity:y[f].value}):i.error(`A range has not couplings: ${e}`);if(d.from===d.to&&(d={...d,...Be(g,{nucleus:t,frequency:s})}),Number.isNaN(d.from)||Number.isNaN(d.to)){i.error(`A range could not be parsed: ${e}`);return}return d}async function y5(e="https://docs.google.com/spreadsheets/d/1uwyq_L38PMRWCcT4If_EhPbHKyY3q_2tpjV8vr5_zh0/edit?usp=sharing",n={}){let{format:t="tsv"}=n;e.includes("google.com")&&(e=`https://googledocs.cheminfo.org/spreadsheets/d/${xm(e)}/export?format=tsv`);let s,i=await fetch(e);switch(t){case"tsv":s=Om(await i.text());break;case"json":s=await i.json();break;default:throw new Error("unknown database format")}let o=[];for(let a of s.data){let r={id:crypto.randomUUID(),smiles:"",solvent:"",nucleus:"",jcampURL:"",names:[],meta:{},ranges:[]};for(let m=0;m<a.length;m++)switch(s.kinds[m]){case"smiles":r.smiles=a[m];break;case"solvent":r.solvent=a[m];break;case"nucleus":r.nucleus=a[m];break;case"jcampURL":r.jcampURL=a[m];break;case"name":r.names&&r.names.push(a[m]);break;case"meta":r.meta&&(r.meta[s.labels[m]]=a[m]);break;case"signal":{let l=Le(a[m]);l&&r.ranges.push(l);break}default:throw new Error(`Unknown column kind: ${s.kinds[m]}`)}o.push(r)}return o}function xm(e){return e.replace(/.*\/(?<uuid>[^/]{20,50}).*/,"$<uuid>")}function Om(e){let n=e.split(/\r?\n/).filter(o=>!/^\s*$/.exec(o)).map(o=>o.split("	").map(a=>a.trim())),t=n[0],s=n[1],i=n.slice(2);return{labels:t,kinds:s,data:i}}var ds=[{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"}];function Rt(e,n){let{x:t,re:s,im:i}=e,o=ne({shapes:n,windowOptions:{dw:t[1]-t[0],length:s.length}}),a=z(s,{windowData:o}),r=z(i,{windowData:o});return{x:t,re:a,im:r}}var Sm={updateXDomain:!0,updateYDomain:!1},vm={exponential:{apply:!0,options:{lineBroadening:.3}},sineBell:{apply:!1,options:{offset:0}},sineSquare:{apply:!1,options:{offset:0}},traf:{apply:!1,options:{lineBroadening:.3}},gaussian:{apply:!1,options:{lineBroadening:.3,lineBroadeningCenter:0}}};function Pm(e,n){if(!us(e))throw new Error("apodization not applicable on this data");let{x:t,re:s,im:i}=e.data,o=Rt({x:t,re:s,im:i},n);e.data={...e.data,...o}}function us(e){return!!(e.info.isComplex&&e.info.isFid)}function Fm(e,n){return{once:!0,reduce:n}}var fs={name:"apodization",label:"Apodization / Window functions",domainUpdateRules:Sm,apply:Pm,reduce:Fm,isApplicable:us};import{xSequentialFillFromStep as Nm}from"ml-spectra-processing";import{xEnsureFloat64 as Os,xMaxValue as Rm}from"ml-spectra-processing";import{matrixCreateEmpty as ps}from"ml-spectra-processing";function G(e,n){let t=ps({nbRows:e,nbColumns:n}),s=ps({nbRows:e,nbColumns:n});return{re:t,im:s}}function At(e,n){let t=e.re.length,s=n.re[0].length,i=n.re.length,o=G(t,s);for(let a=0;a<t;a++)for(let r=0;r<s;r++)for(let m=0;m<i;m++){let l=e.re[a][m]*n.re[m][r],c=e.im[a][m]*n.im[m][r],g=e.re[a][m]*n.im[m][r],d=e.im[a][m]*n.re[m][r];o.re[a][r]+=l-c,o.im[a][r]+=g+d}return o}function hs(e){let n=e.re.length,t=e.re[0].length,s=n>=t,i=Ds(e),o=Mm(i),a=s?At(o,i):At(i,o),{eigenvalues:r,eigenvectors:m}=jm(a,Math.min(n,t)),l=r.map(h=>Math.sqrt(Math.max(0,h))),[c,g]=s?[m,[n,t]]:[m,[t,n]],[d,u]=g,p=G(d,u),[C,y]=s?[p,c]:[c,p];for(let h=0;h<g[1];h++)if(!(l[h]<1e-6))for(let D=0;D<g[0];D++){let x=0,v=0;for(let O=0;O<(s?t:n);O++){let H=s?i:o,S=H.re[D][O]*c.re[O][h],P=H.im[D][O]*c.im[O][h],M=H.re[D][O]*c.im[O][h],F=H.im[D][O]*c.re[O][h];x+=S-P,v+=M+F}p.re[D][h]=x/l[h],p.im[D][h]=v/l[h]}let f=bs(C,n,Math.min(n,t)),b=bs(y,t,Math.min(n,t));return{U:f,V:b,svals:l}}function jm(e,n,t=100,s=1e-10){let i=e.re.length,o=wm(e),a=new Float64Array(n),r=G(i,n),m=Ds(e);for(let d=0;d<n;d++){let u=Nt(i);for(let f=0;f<i;f++)u.re[f]=Math.random()-.5,u.im[f]=o?0:Math.random()-.5;let p=Cs(u);u=ys(u,1/p);let C=!1;for(let f=0;f<t;f++){let b=Nt(i);for(let x=0;x<i;x++)for(let v=0;v<i;v++)b.re[x]+=m.re[x][v]*u.re[v]-m.im[x][v]*u.im[v],b.im[x]+=m.re[x][v]*u.im[v]+m.im[x][v]*u.re[v];if(p=Cs(b),p<s){C=!0;break}let h=ys(b,1/p),D=!0;for(let x=0;x<i;x++){let v=u.re[x]-h.re[x],O=u.im[x]-h.im[x];if(Math.hypot(v,O)>s){D=!1;break}}if(u=h,D)break}let y=0;for(let f=0;f<i;f++)for(let b=0;b<i;b++){let h=u.re[f],D=-u.im[f],x=h*m.re[f][b]-D*m.im[f][b],v=h*m.im[f][b]+D*m.re[f][b];y+=x*u.re[b]-v*u.im[b]}a[d]=y;for(let f=0;f<i;f++)r.re[f][d]=u.re[f],r.im[f][d]=u.im[f];if(C)break;for(let f=0;f<i;f++)for(let b=0;b<i;b++){let h=u.re[f]*u.re[b]+u.im[f]*u.im[b],D=-u.re[f]*u.im[b]+u.im[f]*u.re[b],x=h*a[d],v=D*a[d];m.re[f][b]-=x,m.im[f][b]-=v}}let l=Array.from({length:n},(d,u)=>u);l.sort((d,u)=>Math.abs(a[u])-Math.abs(a[d]));let c=l.map(d=>a[d]),g=G(i,n);for(let d=0;d<i;d++)for(let u=0;u<n;u++)Math.abs(c[u])<1e-10?(g.re[d][u]=0,g.im[d][u]=0):(g.re[d][u]=r.re[d][l[u]],g.im[d][u]=r.im[d][l[u]]);return{eigenvalues:c,eigenvectors:g}}function Cs(e){let n=0;for(let t=0;t<e.re.length;t++)n+=e.re[t]*e.re[t]+e.im[t]*e.im[t];return Math.sqrt(n)}function ys(e,n){let t=Nt(e.re.length);for(let s=0;s<e.re.length;s++)t.re[s]=e.re[s]*n,t.im[s]=e.im[s]*n;return t}function bs(e,n,t){let s=G(n,t),i=Math.min(n,e.re.length),o=Math.min(t,e.re[0].length);for(let a=0;a<i;a++)for(let r=0;r<o;r++)s.re[a][r]=e.re[a][r],s.im[a][r]=e.im[a][r];return s}function Mm(e){let n=e.re.length,t=e.re[0].length,s=G(t,n);for(let i=0;i<n;i++)for(let o=0;o<t;o++)s.re[o][i]=e.re[i][o],s.im[o][i]=-e.im[i][o];return s}function wm(e,n=1e-10){for(let t of e.im)for(let s of t)if(Math.abs(s)>n)return!1;return!0}function Ds(e){let{re:n,im:t}=e;return{re:n.map(s=>s.slice()),im:t.map(s=>s.slice())}}function Nt(e){return{re:new Float64Array(e),im:new Float64Array(e)}}import{matrixCreateEmpty as Hs}from"ml-spectra-processing";function xs(e,n){let{nbCoefficients:t,nbInputs:s,nbPoints:i}=n,o={nbRows:s,nbColumns:t,ArrayConstructor:Float64Array},a=Hs(o),r=Hs(o);for(let m=0;m<s;m++){let l=m+i+1;a[m].set(e.re.subarray(l,l+t)),r[m].set(e.im.subarray(l,l+t))}return{re:a,im:r}}function re(e,n){let t=Os(e.re),s=Os(e.im),{nbCoefficients:i,nbPoints:o,nbInputs:a=t.length/2}=n,r=Math.abs(o),m=o<0?r:0,l=2*Math.ceil((a+r+i)/2);if(t.length<l-m)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${t.length})`);let c=new Float64Array(l),g=new Float64Array(l);for(let f=0;f<l-m;f++)c[f+m]=t[f],g[f+m]=s[f];let d=xs({re:c,im:g},{nbCoefficients:i,nbInputs:a,nbPoints:r}),u={re:c.subarray(r,r+a),im:g.subarray(r,r+a)},p=Am(d,u);for(let f=0;f<r;f++){let b=0,h=0;for(let D=0;D<p.re.length;D++){let x=p.re[D]*c[D+r-f],v=p.im[D]*g[D+r-f],O=p.re[D]*g[D+r-f],H=p.im[D]*c[D+r-f];b+=x-v,h+=O+H}c[r-f-1]=b,g[r-f-1]=h}let C=new Float64Array(t.length),y=new Float64Array(s.length);return C.set(c.subarray(0,r),0),y.set(g.subarray(0,r),0),o<0?(C.set(t.slice(0,t.length-r),r),y.set(s.slice(0,t.length-r),r)):(C.set(t.slice(o),r),y.set(s.slice(o),r)),{re:C,im:y}}function Am(e,n){let{U:t,V:s,svals:i}=hs(e),o=e.re.length,a=e.re[0].length,r=i.length,m=Rm(i)*1e-7,l={re:new Float64Array(a),im:new Float64Array(a)};for(let c=0;c<a;c++){let g=0,d=0;for(let u=0;u<r;u++)if(i[u]>m){let p=0,C=0;for(let D=0;D<o;D++){let x=t.re[D][u]*n.re[D],v=-t.im[D][u]*n.im[D],O=t.re[D][u]*n.im[D],H=-t.im[D][u]*n.re[D];p+=x-v,C+=O+H}let y=p/i[u],f=C/i[u],b=s.re[c][u],h=s.im[c][u];g+=b*y-h*f,d+=b*f+h*y}l.re[c]=g,l.im[c]=d}return l}var km={updateXDomain:!0,updateYDomain:!0};function Im(e,n={}){if(!Ss(e))throw new Error("Digital Filter is not applicable on this data");let{info:t,filters:s,data:i,data:{re:o,im:a}}=e,{lpNumberOfCoefficients:r=0,tdOff:m=0}=t,{nbCoefficients:l=r,nbPoints:c=m/2,nbInputs:g=Math.floor(o.length/2-l-c)}=n,{re:d,im:u}=re({re:o,im:a},{nbCoefficients:l,nbInputs:g,nbPoints:c}),p=s.find(y=>y.name==="backwardLinearPrediction");p&&(p.value={nbCoefficients:l,nbPoints:c,nbInputs:g});let C=i.x;Object.assign(i,{re:d,im:u,x:c<0?Nm({from:0,size:d.length,step:C[1]-C[0]}):C})}function Ss(e){return!!(e.info.isComplex&&e.info.isFid)}function Tm(e,n){return{once:!0,reduce:n}}var vs={name:"backwardLinearPrediction",label:"Backward Linear Prediction Filter",domainUpdateRules:km,apply:Im,reduce:Tm,isApplicable:Ss};import{xEnsureFloat64 as lc}from"ml-spectra-processing";import Em from"ml-airpls";import{xEnsureFloat64 as zm,xFindClosestIndex as Bm}from"ml-spectra-processing";function Ps(e,n){let{lambda:t=50,anchors:s=[],maxIterations:i,tolerance:o,autoDownsample:a=!0}=n,r=Array.from(new Float64Array(e.x.length));if(s.length>0)for(let l of s){let c=Bm(e.x,l);r[c]=1}let{baseline:m}=Em(e.x,e.y,{maxIterations:i,lambda:t,tolerance:o,controlPoints:r,autoDownsample:a});return zm(m)}import{CholeskyDecomposition as Wm,Matrix as kt}from"ml-matrix";import{calculateAdaptiveWeights as Zm,xFindClosestIndex as Um,xMultiply as Vm,xSequentialFillFromStep as Gm}from"ml-spectra-processing";function Fs(e,n,t){if(n===0)return 1;if(e===0||n>e)return 0;if(n>e-n&&(n=e-n),!t)return Xm(e,n);if(t[n]>0)return t[n];let s=1,i=e;for(let o=1;o<=n;o++){if(t[o]>0){i--,s=t[o];continue}s*=i--,s/=o,t[o]=s}return s}function Xm(e,n){let t=1,s=e;for(let i=1;i<=n;i++)t*=s--,t/=i;return t}import{xyMedianYAtXs as Lm}from"ml-spectra-processing";function J(e,n,t={}){let{windowSize:s=Math.max(1,Math.floor(e.y.length/100))}=t;return Lm(e,n,{windowSize:s})}import{Matrix as qm}from"ml-matrix";function js(e){let n=e.rows,t=e.columns,s=new qm(n,n);for(let i=0;i<n;i++)for(let o=0;o<n;o++){let a=0;for(let r=0;r<t;r++)a+=e.get(o,r)*e.get(i,r);s.set(o,i,a)}return s}import{matrixCreateEmpty as Ym}from"ml-spectra-processing";function Ms(e,n){let t=e.rows,s=e.columns,i=n.columns;if(n.rows!==t)throw new Error("Matrix dimensions are incompatible for multiplication");let o=Ym({nbRows:i,nbColumns:s});for(let a=0;a<s;a++)for(let r=0;r<i;r++){let m=0;for(let l=0;l<t;l++)m+=e.get(l,a)*n.get(l,r);o[r][a]=m}return o}function ws(e,n,t={}){let{maxIterations:s=100,tolerance:i=1e-6,factorStd:o=3,learningRate:a=.3,anchors:r,medianWindow:m}=t,{y:l}=e,{anchors:c,weights:g,controlPoints:d}=Km(e,r,m),u=l.slice(),p=new Float64Array(l.length),C=0,y=1/0,{logger:f}=t,b=Math.max(1,l.length-1);for(let x=0;x<c.x.length;x++)c.x[x]/=b;let{binomialCoefficients:h,bernsteinMatrix:D}=Jm(l,n);for(;C<s&&y>i;){let x=$m(c,{binomialCoefficients:h,degree:n,weights:g,logger:f});if(!x)return u;let O=Ms(D,x)[0];Zm(l,O,g,{controlPoints:d,learningRate:a,factorStd:o}),y=_m(O,p,l.length),p.set(O),u=O,C++}return u}function Jm(e,n){let t=e.length,s=n,i=Math.max(1,t-1),o=new Float64Array(t);for(let m=0;m<t;m++)o[m]=m/i;let a=new Float64Array(s+1);for(let m=0;m<s+1;m++)a[m]=Fs(s,m);let r=new kt(s+1,t);for(let m=0;m<t;m++)for(let l=0;l<=s;l++){let c=a[l]*o[m]**l*(1-o[m])**(s-l);r.set(l,m,c)}return{binomialCoefficients:a,bernsteinMatrix:r}}function $m(e,n){let{degree:t,weights:s,binomialCoefficients:i,logger:o}=n;if(t<0)throw new Error("Degree must be non-negative.");let{x:a,y:r}=e;if(r.length===0)return;let m=r.length,l=t,c=new kt(l+1,m);for(let g=0;g<m;g++)for(let d=0;d<=l;d++){let u=i[d]*a[g]**d*(1-a[g])**(l-d);c.set(d,g,s[g]*u)}try{let g=new Wm(js(c));if(!g.isPositiveDefinite())throw new Error("Matrix is not positive definite");let d=c.columns,u=Vm(r,s),p=kt.from1DArray(d,1,u);return g.solve(c.mmul(p))}catch(g){o?.error(g);return}}function _m(e,n,t){let s=0;for(let i=0;i<t;i++)s+=(e[i]-n[i])**2;return Math.sqrt(s/t)}function Km(e,n,t){let s=e.y.length;if(n&&n.length>2){let a=J(e,n,{windowSize:t}),r=new Float64Array(a.y.length).fill(1),m=new Float64Array(a.y.length).fill(1),{x:l,y:c}=a;return{controlPoints:r,weights:m,anchors:{x:Qm(l,e.x),y:c}}}let i=new Float64Array(s).fill(0),o=new Float64Array(s).fill(1);return{anchors:{...e,x:Gm({from:0,step:1,size:s})},weights:o,controlPoints:i}}function Qm(e,n){let t=new Float64Array(e.length);for(let s=0;s<e.length;s++)t[s]=Um(n,e[s]);return t}import{xEnsureFloat64 as qe}from"ml-spectra-processing";function Rs(e,n={}){let{anchors:t=[],noiseThreshold:s=1,maxIterations:i=10,tolerance:o=1e-6,noisePercentile:a=10,medianWindow:r=Math.max(1,Math.floor(e.y.length/100)),noiseLevel:m=sc(e.y,a)}=n,l=s*m,c,g;if(t.length>2){c=qe(t);let C=J(e,c,{windowSize:r});g=qe(C.y)}else c=qe(e.x),g=qe(e.y);let d=e.y.length,u=new Float64Array(d),p=c.length;for(let C=0;C<i;C++){let y=ec(c,g),f=nc(y,e.x),b=0;for(let D=0;D<d;D++){let x=f[D]-u[D];b+=x*x}if(u=f,b=Math.sqrt(b/d),C>0&&b<o*m)break;let h=0;for(let D=0;D<p;D++){let x=tc(y,c[D]);g[D]>x+l&&(g[D]=x,h++)}if(h===0&&C>0)break}return u}function ec(e,n){let t=e.length;if(t<2)throw new Error("Need at least 2 knots.");if(t!==n.length)throw new Error("xs and ys must be the same length.");let s=Array.from({length:t},(f,b)=>b).toSorted((f,b)=>e[f]-e[b]),i=s.map(f=>e[f]),o=s.map(f=>n[f]),a=t-1,r=new Float64Array(a);for(let f=0;f<a;f++)r[f]=i[f+1]-i[f];let m=new Float64Array(t);for(let f=1;f<a;f++)m[f]=3/r[f]*(o[f+1]-o[f])-3/r[f-1]*(o[f]-o[f-1]);let l=new Float64Array(t),c=new Float64Array(t),g=new Float64Array(t);l[0]=1;for(let f=1;f<a;f++)l[f]=2*(i[f+1]-i[f-1])-r[f-1]*c[f-1],c[f]=r[f]/l[f],g[f]=(m[f]-r[f-1]*g[f-1])/l[f];l[a]=1;let d=new Float64Array(t);for(let f=a-1;f>=0;f--)d[f]=g[f]-c[f]*d[f+1];let u=[],p=[],C=[],y=[];for(let f=0;f<a;f++)u.push(o[f]),p.push((o[f+1]-o[f])/r[f]-r[f]*(d[f+1]+2*d[f])/3),C.push(d[f]),y.push((d[f+1]-d[f])/(3*r[f]));return{xs:i,a:u,b:p,c:C,d:y}}function tc(e,n){let{xs:t,a:s,b:i,c:o,d:a}=e,r=t.length-1,m=0,l=r-1;for(;m<l;){let d=m+l+1>>1;t[d]<=n?m=d:l=d-1}let c=Math.min(m,r-1),g=n-t[c];return s[c]+g*(i[c]+g*(o[c]+g*a[c]))}function nc(e,n){let{xs:t,a:s,b:i,c:o,d:a}=e,r=t.length-1,m=new Float64Array(n.length),l=0;for(let c=0;c<n.length;c++){let g=n[c];for(;l<r-1&&t[l+1]<=g;)l++;let d=g-t[l];m[c]=s[l]+d*(i[l]+d*(o[l]+d*a[l]))}return m}function sc(e,n){let t=e.length,s=new Float64Array(t-1);for(let o=0;o<t-1;o++)s[o]=Math.abs(e[o+1]-e[o]);s.toSorted();let i=Math.max(0,Math.floor((t-1)*n/100)-1);return Math.max(s[i],1e-12)}import{PolynomialRegression as ic}from"ml-regression-polynomial";import{xyEquallySpaced as oc}from"ml-spectra-processing";function As({x:e,y:n},t){let{degree:s,anchors:i=[]}=t,o={x:structuredClone(i),y:[]};if(o.x.length<2){let r=oc({x:e,y:n},{numberOfPoints:4096});o.x=r.x,o.y=r.y}else{let{y:r}=J({x:e,y:n},o.x);o.y=r}return new ic(o.x,o.y,s,{interceptAtZero:!1}).predict(e)}import{xFindClosestIndex as ac,xWhittakerSmoother as rc}from"ml-spectra-processing";function Ns(e,n={}){let{anchors:t=[],lambda:s=2e3,maxIterations:i=20,tolerance:o=.001,learningRate:a=.2}=n,r=new Float64Array(e.x.length);if(t.length>0)for(let l of t){let c=ac(e.x,l);r[c]=1}return rc(e.y,{lambda:s,maxIterations:i,learningRate:a,tolerance:o,controlPoints:r})}function ks({x:e,y:n},t){let{algorithm:s}=t;switch(s){case"airpls":return Ps({x:e,y:n},t);case"polynomial":return As({x:e,y:n},t);case"whittaker":return Ns({x:e,y:n},t);case"bernstein":{let{degree:i}=t,o=ws({x:e,y:n},i,t);return lc(o)}case"cubic":return Rs({x:e,y:n},t);default:throw new Error(`baselineCorrection: algorithm unknown: ${t.algorithm}`)}}var mc={updateXDomain:!1,updateYDomain:!1};function cc(e,n){if(!Is(e))throw new Error("Baseline correction not applicable on this data");let{x:t,re:s}=e.data,i=ks({x:t,y:s},n),o=new Float64Array(t.length);for(let a=0;a<s.length;a++)o[a]=s[a]-i[a];Object.assign(e.data,{re:o})}function Is(e){return!e.info.isFid}function gc(e,n){return{once:!0,reduce:n}}var Ts={name:"baselineCorrection",label:"Baseline correction",domainUpdateRules:mc,apply:cc,reduce:gc,isApplicable:Is};var dc={updateXDomain:!0,updateYDomain:!0};function uc(e,n){if(!Es(e))throw new Error("Digital filter is not applicable on this data");let{digitalFilterValue:t}=n,s=new Float64Array(e.data.re),i=new Float64Array(e.data.im),o=new Float64Array(s.length),a=new Float64Array(i.length),r=Math.floor(t);o.set(s.slice(r)),a.set(i.slice(r)),e.data.re=o,e.data.im=a}function Es(e){return!!(e.info.isComplex&&e.info.isFid)}function fc(e,n){return{once:!0,reduce:n}}var zs={name:"digitalFilter",label:"Digital Filter",domainUpdateRules:dc,apply:uc,reduce:fc,isApplicable:Es};import{xEnsureFloat64 as It,xyEquallySpaced as Bs}from"ml-spectra-processing";var pc={updateXDomain:!1,updateYDomain:!1};function Cc(e,n={}){if(!Xs(e))throw new Error("Equally spaced is not applicable on this data");let{from:t,to:s,numberOfPoints:i,exclusions:o}=n,{x:a,re:r,im:m}=e.data,l=Bs({x:a,y:r},{from:t,to:s,numberOfPoints:i,exclusions:o});if(e.data.x=It(l.x),e.data.re=It(l.y),m){let c=Bs({x:a,y:r},{from:t,to:s,numberOfPoints:i,exclusions:o});e.data.im=It(c.y)}}function Xs(e){return!!(e.info.isComplex&&!e.info.isFid)}function yc(e,n){return{once:!1,reduce:n}}var Ls={name:"equallySpaced",label:"Equally spaced",domainUpdateRules:pc,apply:Cc,reduce:yc,isApplicable:Xs};import{xySetYValue as qs}from"ml-spectra-processing";var bc={updateXDomain:!1,updateYDomain:!1};function hc(e,n){if(!Ys(e))throw new Error("Exclusion zones filter not applicable on this data");let{x:t,re:s,im:i}=e.data;e.data.re=Float64Array.from(qs({x:t,y:s},{zones:n}).y),e.data.im=i&&Float64Array.from(qs({x:t,y:s},{zones:n}).y)}function Ys(e){return!!e.info.isFt}function Dc(e,n){return{once:!0,reduce:Hc(e.concat(n))}}var Ws={name:"exclusionZones",label:"Exclusion zones",domainUpdateRules:bc,apply:hc,reduce:Dc,isApplicable:Ys};function Hc(e=[],n={}){let{from:t=Number.NEGATIVE_INFINITY,to:s=Number.POSITIVE_INFINITY}=n;t>s&&([t,s]=[s,t]),e=e.map(a=>a.from>a.to?{...a,from:a.to,to:a.from}:{...a}),e.sort((a,r)=>a.from!==r.from?a.from-r.from:a.to-r.to);for(let a of e)t>a.from&&(a.from=t),s<a.to&&(a.to=s);if(e=e.filter(a=>a.from<=a.to),e.length===0)return[];let i=e[0],o=[i];for(let a=1;a<e.length;a++){let r=e[a];r.from<=i.to?i.to<r.to&&(i.to=r.to):(i=r,o.push(i))}return o}import{isPowerOfTwo as Sc,reimFFT as vc,reimPhaseCorrection as Pc,xMean as Us,xMultiply as Fc}from"ml-spectra-processing";var I=Math.PI/180;import{nextPowerOfTwo as xc,xSequentialFillFromStep as Oc}from"ml-spectra-processing";function Zs(e){let{x:n,re:t,im:s}=e.data,i=xc(n.length),o=new Float64Array(i),a=new Float64Array(i);o.set(t.slice(0,i)),a.set(s.slice(0,i));let r=Oc({from:n[0],size:i,step:n[1]-n[0]});e.data={...e.data,re:o,im:a,x:r}}var jc={updateXDomain:!0,updateYDomain:!0};function Mc(e){if(!Vs(e))throw new Error("fft not applicable on this data");Nc(e);let n=e.filters.some(o=>o.name==="digitalFilter"&&o.enabled),{info:{aqMod:t}}=e;t===1&&Ac(e),Sc(e.data.x.length)||Zs(e);let{data:s,info:i}=e;if(Object.assign(s,vc({re:s.re,im:i.reverse?Fc(s.im,-1):s.im},{applyZeroShift:!0})),n){let{digitalFilter:o=0}=i,a=Math.floor(o),r=(o-a)*Math.PI*2,m=a%2?180*I:0;Object.assign(s,Pc(s,m,-r,{reverse:!0}))}s.x=Rc(e),e.info={...i,isFid:!1,isFt:!0}}function Vs(e){return!!(e.info.isComplex&&e.info.isFid)}function wc(e,n){return{once:!0,reduce:n}}function Rc(e){let n=e.info,t=Number(n.baseFrequency),s=Number(n.frequencyOffset),i=Number(n.spectralWidth),o=s/t,a=.5*i,r=e.data.x.length,m=o-a,l=i/(r-1),c=new Float64Array(r);for(let g=0;g<r;g++)c[g]=m,m+=l;return c}function Ac(e){let n=e.data,t=n.re.length,s=new Float64Array(n.re),i=new Float64Array(n.im),o=Us(n.re.slice(t*.75>>0,t)),a=Us(n.im.slice(t*.75>>0,t));for(let r=0;r<t;r++)s[r]-=o,i[r]-=a;return Object.assign(e.data,{re:s,im:i}),e}function Nc(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 Gs={name:"fft",label:"FFT",domainUpdateRules:jc,apply:Mc,reduce:wc,isApplicable:Vs};import{xSequentialFillFromStep as Tc}from"ml-spectra-processing";import{Matrix as kc,SVD as Ic}from"ml-matrix";function Js(e,n){let{nbCoefficients:t,nbInputs:s,nbPoints:i}=n;if(e.length<s+t+i)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=e.length-i-2,a=[];for(let g=0;g<s;g++){let d=new Float64Array(t);for(let u=0;u<t;u++)d[u]=e[o-g-u];a.push(d)}let r=new Ic(a),m=new Float64Array(s);for(let g=0;g<s;g++)m[g]=e[o-g+1];let l=r.solve(kc.from1DArray(m.length,1,m)).to1DArray(),{output:c=Float64Array.from(e)}=n;for(let g=0;g<i;g++){let d=0;for(let u=0;u<l.length;u++)d+=l[u]*c[o+1+g-u];c[o+g+2]=d}return{output:c,predicted:c.slice(o+2)}}function le(e,n){let{re:t,im:s}=e,{nbCoefficients:i,nbPoints:o,nbInputs:a=t.length}=n,r=Math.abs(o),m=o<0?r:0,l=2*Math.ceil((a+r+i)/2);if(t.length<l-m)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${t.length})`);let c=new Float64Array(2*l),g=t.length-l+m;for(let p=0;p<l-m;p++)c.set([t[g+p],s[g+p]],2*p);Js(c,{nbInputs:a*2,nbCoefficients:i,nbPoints:r*2,output:c});let d=new Float64Array(t.length+m),u=new Float64Array(m+s.length);o<0?(d.set(t),u.set(s)):(d.set(t.slice(0,t.length-o)),u.set(s.slice(0,s.length-o)));for(let p=0;p<2*r;p+=2)d[d.length-1-(p>>1)]=c[c.length-2-p],u[d.length-1-(p>>1)]=c[c.length-1-p];return{re:d,im:u}}function me(e,n,t){let s=2*e,i=2*n;if(t===0){if(s<n)return 0;if(n<s&&s<i)return n;if(i<s)return t-n}return n<t?t-n:0}var Ec={updateXDomain:!0,updateYDomain:!0};function zc(e,n={}){if(!$s(e))throw new Error("Digital filter is not applicable on this data");let{info:t,filters:s,data:i,data:{x:o,re:a,im:r}}=e,{lpNumberOfCoefficients:m=0,linearPredictionBin:l=0,spectrumSize:c=a.length,numberOfPoints:g=a.length}=t,{nbPoints:d=me(c,g,l)/-2,nbCoefficients:u=m,nbInputs:p=Math.floor(a.length-d-u)}=n,C=s.find(b=>b.name==="forwardLinearPrediction");C&&(C.value={nbCoefficients:u,nbPoints:d,nbInputs:p});let{re:y,im:f}=le({re:a,im:r},{nbCoefficients:u,nbInputs:p,nbPoints:d});Object.assign(i,{re:y,im:f,x:d<0?Tc({from:0,size:y.length,step:o[1]-o[0]}):o})}function $s(e){return!!(e.info.isComplex&&e.info.isFid)}function Bc(e,n){return{once:!0,reduce:n}}var _s={name:"forwardLinearPrediction",label:"Forward Linear Prediction Filter",domainUpdateRules:Ec,apply:zc,reduce:Bc,isApplicable:$s};import{reimAbsolute as Xc,reimAutoPhaseCorrection as Lc,reimPhaseCorrection as qc,xEnsureFloat64 as Ks}from"ml-spectra-processing";var Yc={updateXDomain:!1,updateYDomain:!1};function Wc(e,n={}){if(!ti(e))throw new Error("Phase correction not applicable on this data");let{absolute:t=!1}=n,s=e.filters?.find(i=>i.name==="phaseCorrection");if(t){let{re:i,im:o}=e.data;Xc({re:i,im:o},{output:i}),e.data.im=void 0,s&&(s.value={...s.value,ph0:0,ph1:0,absolute:t})}else if("ph0"in n&&"ph1"in n){let{ph0:i=0,ph1:o=0}=n;Qs(e,{ph0:i,ph1:o}),s&&(s.value={...s.value,absolute:t})}else{let i=ei(e);if(i.ph0===0&&i.ph1===0&&(i=ei(e,{magnitudeMode:!0})),Qs(e,i),s){let{ph0:o,ph1:a}=i;s.value={...s.value,absolute:t,ph0:o,ph1:a}}}}function Qs(e,n){let{ph0:t,ph1:s}=n,{re:i,im:o}=e.data,a=qc({re:i,im:o},t*Math.PI/180,s*Math.PI/180,{reverse:!0});e.data={...e.data,re:Ks(a.re),im:Ks(a.im)}}function ei(e,n={}){let{minRegSize:t=5,maxDistanceToJoin:s=128,magnitudeMode:i=!1,factorNoise:o=5,reverse:a=!0}=n;return Lc(e.data,{minRegSize:t,maxDistanceToJoin:s,magnitudeMode:i,factorNoise:o,reverse:a})}function ti(e){return!!(e.info.isComplex&&!e.info.isFid)}function Zc(e,n){return{once:!0,reduce:n}}var ni={name:"phaseCorrection",label:"Phase correction",domainUpdateRules:Yc,apply:Wc,reduce:Zc,isApplicable:ti};import{xAdd as Uc}from"ml-spectra-processing";var Vc={updateXDomain:!0,updateYDomain:!1};function Gc(e,n){let{shift:t=0}=n;e.data.x=Uc(e.data.x,t)}function Jc(e,n){let{shift:t=0}=e,{shift:s=0}=n;return{once:!0,reduce:{shift:t+s}}}function $c(){return!0}var si={name:"shiftX",label:"Shift X",domainUpdateRules:Vc,apply:Gc,reduce:Jc,isApplicable:$c};import*as _c from"ml-signal-processing";var Kc={updateXDomain:!0,updateYDomain:!0};function Qc(e,n){if(!ii(e))throw new Error("Signal processing is not applicable on this data");e.data=t0(e,n)}function ii(e){return!!e.info.isFt}function e0(e,n){return{once:!0,reduce:n}}function t0(e,n){let t=e.data.x.slice(0),s=e.data.x.slice(0),i=e.data.re.slice(0),o=e.data.im?.slice(0),a=n.filters.slice(),{range:{from:r,to:m},numberOfPoints:l,exclusionsZones:c}=n;a.push({name:"equallySpaced",options:{from:r,to:m,numberOfPoints:l,exclusions:c},properties:{}});for(let g of a){let d=_c[g.name];if(!d)throw new Error(`Unknown filter: ${g.name}`);let u=g?.options||{},p=d({x:t,y:i},u);t=p.data.x,i=p.data.y,o&&(o=d({x:s,y:o},u).data.y)}return{x:t,re:i,im:o}}var oi={name:"signalProcessing",label:"Signal processing",domainUpdateRules:Kc,apply:Qc,reduce:e0,isApplicable:ii};import{xFindClosestIndex as ai}from"ml-spectra-processing";function li(e,n){let{x:t,re:s,im:i}=e,o=t.length,{low:a,high:r}=n0(t,n),m=Math.max(0,a),l=Math.max(m,o-r),c={x:t.slice(m,l),re:s.slice(m,l)};return i&&(c.im=i.slice(m,l)),c}function n0(e,n){let{lowNbPoints:t=0,lowPercentage:s,lowValue:i,highNbPoints:o=0,highPercentage:a,highValue:r}=n,m=e.length,l={high:o,low:t};return ri(l,{low:s&&Math.round(s*m/100),high:a&&Math.round(a*m/100)}),ri(l,{low:i&&ai(e,i),high:r&&m-ai(e,r)-1}),l}function ri(e,n){n.high&&e.high<n.high&&(e.high=n.high),n.low&&e.low<n.low&&(e.low=n.low)}var s0={updateXDomain:!0,updateYDomain:!1};function i0(e,n){let{isFt:t}=e.info,s=t?{highNbPoints:n.leftNbPoints,lowNbPoints:n.rightNbPoints,highPercentage:n.leftPercentage,lowPercentage:n.rightPercentage,highValue:n.leftValue,lowValue:n.rightValue}:{highNbPoints:n.rightNbPoints,lowNbPoints:n.leftNbPoints,highPercentage:n.rightPercentage,lowPercentage:n.leftPercentage,highValue:n.rightValue,lowValue:n.leftValue},i=li(e.data,s);Object.assign(e.data,i)}function o0(e,n){return{once:!0,reduce:n}}function a0(e){let{x:n}=e.data;return n.length>0}var mi={name:"trim",label:"Trim",domainUpdateRules:s0,apply:i0,reduce:o0,isApplicable:a0};import{xEnsureFloat64 as Tt,xreimZeroFilling as r0}from"ml-spectra-processing";var l0={updateXDomain:!0,updateYDomain:!1};function m0(e,n){if(!ci(e))throw new Error("Zero filling not applicable on this data");let{nbPoints:t}=n;if(!t){console.error("Zero Filling: nbPoints is not defined");return}let{x:s,re:i,im:o}=r0(e.data,t);e.data={...e.data,re:Tt(i),im:Tt(o),x:Tt(s)}}function ci(e){return!!(e.info?.isComplex&&e.info?.isFid)}function c0(e,n){return{once:!0,reduce:n}}var gi={name:"zeroFilling",label:"Zero Filling",domainUpdateRules:l0,apply:m0,reduce:c0,isApplicable:ci};var ce={apodization:fs,baselineCorrection:Ts,fft:Gs,trim:mi,backwardLinearPrediction:vs,forwardLinearPrediction:_s,exclusionZones:Ws,signalProcessing:oi,digitalFilter:zs,equallySpaced:Ls,phaseCorrection:ni,shiftX:si,zeroFilling:gi};function Et(e){return Ee.has(e.kind)}function Ye(e){let{x:n}=e.data;return(n.at(-1)-n[0])/1e4}import{gsd as u0}from"ml-gsd";import{zonesNormalize as di}from"ml-spectra-processing";import{createFromToArray as g0}from"ml-spectra-processing";function We(e,n,t){let{nbZones:s,padding:i,tolerance:o}=t,a=e[0],r=e.at(-1),m=r-a,l=a+m*i,c=r-m*i,g=g0({from:l,to:c,length:s}),d=[];for(let u of g)d0(d,n,u,{targetRange:o*m});return d}function d0(e,n,t,s){let{targetRange:i}=s,o=t-i,a=t+i,r=[];for(let l of n)l.to<o||l.from>a||r.push(l);if(r.length===0)return;r.sort((l,c)=>c.length-l.length);let m=r[0];e.includes(m)||e.push(m)}function O4(e,n={}){let{widthFactor:t=20,nbZones:s=5,padding:i=.05,tolerance:o=.01,minWidth:a=.02}=n,r=u0({x:e.x,y:e.re}),m={from:e.x[0],to:e.x.at(-1)},l=r.map(p=>({from:p.x-t*p.width,to:p.x+t*p.width})),c=a*(m.to-m.from),g=di(l),d=di([m],{exclusions:g}).filter(p=>p.to-p.from>c).map(p=>{let C=(p.from+p.to)/2,y=p.to-p.from;return{...p,middle:C,length:y}});return We(e.x,d,{nbZones:s,padding:i,tolerance:o}).map(p=>({from:p.from,to:p.to,id:crypto.randomUUID()}))}import{Matrix as b0}from"ml-matrix";import{sgg as hi}from"ml-savitzky-golay-generalized";import{isAnyArray as ui}from"is-any-array";import{Matrix as Ci,WrapperMatrix2D as fi}from"ml-matrix";function Ze(e){let n=pi(e.re),t=e.im?pi(e.im):Ci.zeros(n.rows,n.columns);return{re:n,im:t}}function pi(e){if(Ci.isMatrix(e))return e;if(ui(e))return e[0]&&ui(e[0])?fi.checkMatrix(e):fi.checkMatrix([e]);throw new Error("the argument is not an array")}import{Matrix as f0}from"ml-matrix";import{xMean as p0,xStandardDeviation as C0}from"ml-spectra-processing";function bi(e){let n=[],t=[],{rows:s,columns:i}=e,[o,a]=y0(e);for(;a.length!==t.length;)if(a.length>0){[o,n]=[[],o],[a,t]=[[],a];let c=p0(t),g=C0(t,{mean:c}),d=c+3*g;for(let u=0;u<t.length;u++)t[u]<=d&&(o.push(n[u]),a.push(t[u]))}else o=n,a=t;let r=f0.zeros(s,i);for(let c of o){let g=c/i|0,d=c%i;r.set(g,d,1)}let m=(c,g)=>{let d=yi(c,s),u=yi(g,i),p=0;for(let C=d.from;C<d.to;C++)for(let y=u.from;y<u.to;y++)r.get(C,y)<1&&(p+=1);return p>0},l=r.clone();for(let c=0;c<s;c++)for(let g=0;g<i;g++)r.get(c,g)>0&&m(c,g)&&l.set(c,g,0);return l}function yi(e,n){return{from:Math.max(e-5,0),to:Math.min(e+5,n)}}function y0(e){let n=e.mean()+3*e.standardDeviation(),t=[],s=[],{rows:i,columns:o}=e;for(let a=0;a<i;a++)for(let r=0;r<o;r++){let m=e.get(a,r);m<=n&&(t.push(a*o+r),s.push(m))}return[t,s]}function Ue(e,n){let t=h0(e,n);return bi(t)}function h0(e,n){let{re:t,im:s}=Ze(e),i=new b0(t.rows,t.columns);for(let o=0;o<t.rows;o++){let a=hi(t.getRow(o),n),r=hi(s.getRow(o),n),m=new Float64Array(a.length);for(let l=0;l<a.length;l++)m[l]=a[l]**2+r[l]**2;i.setRow(o,m)}return i}function Di(e,n={}){let{x:t,re:s,im:i}=e,{maxDistanceToJoin:o=64,minWidth:a=.02,nbZones:r=5,padding:m=.05,tolerance:l=.01}=n,c=Ue({re:s,im:i},t[1]-t[0]).to1DArray(),g=0,d=0;for(let b=0;b<t.length;b++)if(!c[b])g++;else{if(g<o)for(let h=0;h<=g;h++)c[d+h]=1;for(;c[++b]&&b<t.length;);d=b,g=0}let u=[];for(let b=0;b<c.length;b++)if(c[b]>0){let h=b;for(;h<c.length&&c[h]>0;)h+=1;h>b&&u.push({from:t[b],to:t[h-1]}),b=h+1}let p={from:t[0],to:t.at(-1)},C=a*(p.to-p.from),y=u.filter(b=>b.to-b.from>C).map(b=>{let h=(b.from+b.to)/2,D=b.to-b.from;return{...b,middle:h,length:D}});return We(t,y,{nbZones:r,padding:m,tolerance:l}).map(b=>({from:b.from,to:b.to,id:crypto.randomUUID()}))}import{zonesToXEquallySpaced as D0}from"ml-spectra-processing";function Hi(e,n,t={}){let{numAnchors:s=10,windowSize:i=Math.max(1,Math.floor(e.y.length/100))}=t,o=D0(n,s);return J(e,o,{windowSize:i})}function W4(e,n={}){let{numAnchors:t=10,...s}=n,i=Di(e,s);return Hi({x:e.x,y:e.re},i,{numAnchors:t})}function ge(e){let n=e?.filters?.find(t=>t.name===ce.shiftX.name);return n?.enabled?n.value.shift:0}function xi(e,n,t){for(let{from:s,to:i}of n.ranges?.values||[])if(Math.abs(e.from-s)<t&&Math.abs(e.to-i)<t)return!0;return!1}import{xyIntegration as H0}from"ml-spectra-processing";function x0(e,n,t){let{originalFrom:s,originalTo:i,from:o,to:a}=e;return n==="origin"?{originalFrom:o-t,originalTo:a-t,from:o,to:a}:{originalFrom:s,originalTo:i,from:s+t,to:i+t}}function Oi(e,n,t="origin"){let{x:s,re:i}=n.data,o=ge(n);return e.map(a=>{let r=x0(a,t,o),m=H0({x:s,y:i},{from:r.from,to:r.to});return{...a,id:a.id||crypto.randomUUID(),...r,absolute:m,kind:Q(a.kind)}})}function O0(e,n,t){for(let{x:s}of n.peaks?.values||[])if(Math.abs(e.x-s)<t)return!0;return!1}function zt(e,n,t){let{originalX:s=0,x:i}=e;return n==="origin"?{originalX:i-t,x:i}:{originalX:s,x:s+t}}function Si(e,n,t={}){let{checkIsExisting:s=!0,shiftTarget:i="origin"}=t,o=ge(n),a=Ye(n),r=[];for(let m of e){let l=zt(m,i,o);(!s||s&&!O0(m,n,a))&&r.push({...m,id:m?.id||crypto.randomUUID(),...l})}return r}import{xyIntegration as S0}from"ml-spectra-processing";function vi(e){let n=X[e];if(!n)throw new Error(`multiplicity pattern ${e} is not supported`);return ze[n]}function Ve(e,n){let t=e.js,s="";if(t&&t.length>0)for(let i of t){let{multiplicity:o=""}=i;s+=n?.acsFormat?vi(o):o}else e.delta?s="":s="m";return s}function v0(e,n,t){let{originalFrom:s,originalTo:i,from:o,to:a}=e;return n==="origin"?{originalFrom:o-t,originalTo:a-t,from:o,to:a}:{originalFrom:s,originalTo:i,from:(s||0)+t,to:(i||0)+t}}function P0(e,n,t){let{delta:s,originalDelta:i}=e;return n==="origin"?{originalDelta:s-t,delta:s}:{originalDelta:i,delta:(i||0)+t}}function F0(e){let{signals:n=[],integration:t=0,...s}=e,i=[];for(let o of n){let{multiplicity:a,...r}=o;i.push({id:crypto.randomUUID(),js:[],multiplicity:a||Ve(o),...r})}return{id:crypto.randomUUID(),integration:t,absolute:t||0,signals:i,...s}}function Pi(e,n,t={}){let{checkIsExisting:s=!0,shiftTarget:i="origin"}=t,{x:o,re:a}=n.data,r=ge(n),m=Ye(n),l=e.map(F0);return s&&(l=l.filter(c=>s&&!xi(c,n,m)||c.id==="new")),l.map(c=>{let g=v0(c,i,r),d=S0({x:o,y:a},{from:g.from,to:g.to}),u=c.signals.map(p=>{let{kind:C,id:y,peaks:f=[],...b}=p,h=f.map(D=>{let x=zt(D,i,r);return{id:D?.id||crypto.randomUUID(),...D,...x}});return{kind:Q(C),id:y||crypto.randomUUID(),peaks:h,...b,...P0(p,i,r)}});return{...c,id:c.id||crypto.randomUUID(),...g,absolute:d,signals:u}})}function de(e,n,t=null){let s=0;for(let i of e)if(t?.(i)){let o=i[n];if(!o||typeof o!="number")continue;s+=Math.abs(o)}return s}function Ge(e,n,t){return e.map(s=>({...s,[n]:s.absolute*t}))}function Fi(e,n=!1){let{values:t,options:s}=e.integrals,i=de(t,"absolute",Et),o=0;if(s?.sum){if(s.isSumConstant||n)o=i>0?s.sum/i:0;else if(t?.[0]){let r=t[0];o=(r.integral||s.sum)/r.absolute}}let a=Ge(t,"integral",o);e.integrals.values=a,!s?.isSumConstant&&!n&&(s.sum=de(a,"integral",Et))}var ji={};yt(ji,{checkSignalKinds:()=>Bt});function Bt(e,n){return!e.signals.some(t=>t.kind===void 0||!n.has(t.kind))}function Xt(e){return e.signals&&Bt(e,Ee)}function Mi(e,n=!1){let{values:t,options:s}=e.ranges,i=de(t,"absolute",Xt),o=0;if(s?.sum){if(s.isSumConstant||n)o=i>0?s.sum/i:0;else if(t?.[0]){let r=t[0];o=(r.integration||s.sum)/r.absolute}}let a=Ge(t,"integration",o);e.ranges.values=a,!s?.isSumConstant&&!n&&(s.sum=de(a,"integration",Xt))}function wi(e){e.ranges.values=Pi(e.ranges.values,e,{checkIsExisting:!1,shiftTarget:"current"}),Mi(e,!0)}import{matrixMinMaxZ as Ri}from"ml-spectra-processing";var j0={updateXDomain:!0,updateYDomain:!0};function M0(e,n={}){if(!Ai(e))throw new Error("Apodization on dimension 1 is not applicable on this data");let{re:t,im:s}=e.data,{z:i,minX:o,maxX:a}=t,r=s.z,m=i.length,l=[],c=[],g=ne({shapes:n,windowOptions:{length:i[0].length,dw:(a-o)/(i[0].length-1)}});for(let C=0;C<m;C++)l.push(z(i[C],{windowData:g})),c.push(z(r[C],{windowData:g}));let d=Ri(l),u=Ri(c),p={re:{...t,z:l,minZ:d.min,maxZ:d.max},im:{...s,z:c,minZ:u.min,maxZ:u.max}};Object.assign(e.data,p)}function Ai(e){return!!(e.info.isComplex&&e.info.isFid)}function w0(e,n){return{once:!0,reduce:n}}var Ni={name:"apodizationDimension1",label:"Apodization / Window functions on Dimension 1",domainUpdateRules:j0,apply:M0,reduce:w0,isApplicable:Ai};import{matrixCreateEmpty as ki,matrixMinMaxZ as Ii}from"ml-spectra-processing";function T(e,n){let t=new Float64Array(e.length);for(let s=0;s<e.length;s++)t[s]=e[s][n];return t}function E(e,n,t){for(let s=0;s<e.length;s++)e[s][t]=n[s];return e}var R0={updateXDomain:!0,updateYDomain:!0};function A0(e,n={}){if(!Ti(e))throw new Error("Apodization on dimension 2 is not applicable on this data");let{re:t,im:s}=e.data,{z:i,minY:o,maxY:a}=t,r=s.z,m=i.length,l=i[0].length,c=ki({nbRows:m,nbColumns:l,ArrayConstructor:Float64Array}),g=ki({nbRows:m,nbColumns:l,ArrayConstructor:Float64Array}),d=ne({shapes:n,windowOptions:{length:i.length,dw:(a-o)/(i.length-1)}});for(let y=0;y<l;y++)E(c,z(T(i,y),{windowData:d}),y),E(g,z(T(r,y),{windowData:d}),y);let u=Ii(c),p=Ii(g),C={re:{...t,z:c,minZ:u.min,maxZ:u.max},im:{...s,z:g,minZ:p.min,maxZ:p.max}};Object.assign(e.data,C)}function Ti(e){let{isComplex:n,isFt:t,isFtDimensionOne:s}=e.info;return!!(n&&s&&!t)}function N0(e,n){return{once:!0,reduce:n}}var Ei={name:"apodizationDimension2",label:"Apodization / Window functions on Dimension 2",domainUpdateRules:R0,apply:A0,reduce:N0,isApplicable:Ti};import k0 from"ml-airpls";import{Matrix as I0,MatrixTransposeView as T0}from"ml-matrix";import{createFromToArray as E0,matrixCreateEmpty as z0}from"ml-spectra-processing";function Xi(e,n={}){let{onlyOnRows:t=!1}=n,s=Ze({re:e.rr.z,im:e.ri?.z}),i=zi(s,{from:e.rr.minX,to:e.rr.maxX}),o=s.re.subtract(i);if(!t){let a=o.transpose(),r=zi({re:a},{from:e.rr.minY,to:e.rr.maxY});o.subtract(new T0(r))}return{baseline:Bi(i),corrected:Bi(o)}}function zi(e,n){let{from:t,to:s}=n,i=Ue(e,s-t/(e.re.rows-1)),o=E0({from:t,to:s,length:e.re.columns}),{re:a}=e,r={lambda:1e4,maxIterations:1},m=new I0(a.rows,a.columns);for(let l=0;l<a.rows;l++){let c=i.getRow(l),{baseline:g}=k0(o,a.getRow(l),new Set(c).has(1)?{...r,controlPoints:c}:r);m.setRow(l,g)}return m}function Bi(e){let{rows:n,columns:t}=e,s=z0({nbRows:n,nbColumns:t});for(let i=0;i<n;i++)for(let o=0;o<t;o++)s[i][o]=e.get(i,o);return s}var B0={updateXDomain:!1,updateYDomain:!1};function X0(e){if(!Li(e))throw new Error("Phase correction is not applicable to raw data");let{data:n}=e,{corrected:t}=Xi(n);e.data={...n,rr:{...n.rr,z:t}}}function Li(e){return"rr"in e.data}function L0(e,n){return{once:!0,reduce:n}}var qi={name:"baselineCorrectionTwoDimensions",label:"Baseline correction",domainUpdateRules:B0,apply:X0,reduce:L0,isApplicable:Li};import{matrixMinMaxZ as Yi}from"ml-spectra-processing";var q0={updateXDomain:!0,updateYDomain:!0};function Y0(e,n={}){if(!Wi(e))throw new Error("Backward linear prediction on dimension 1 is not applicable on this data");let{data:t,data:{re:s,im:i},info:o,filters:a}=e,r=s.z,m=i.z,l=r.length,c=r[0].length,g=[],d=[],{lpNumberOfCoefficients:u=[15,15],tdOff:p=[0,0]}=o,{nbCoefficients:C=u[0],nbPoints:y=p[0]/2,nbInputs:f=Math.floor(c-Math.max(y,0)-C)}=n;if(y===0||C===0)return;let b=a.find(v=>v.name==="blpDimension1");b&&(b.value={nbCoefficients:C,nbPoints:y,nbInputs:f});for(let v=0;v<l;v++){let{re:O,im:H}=re({re:r[v],im:m[v]},{nbInputs:f,nbPoints:y,nbCoefficients:C});g.push(O),d.push(H)}let h=Yi(g),D=Yi(d),x={re:{...s,z:g,minZ:h.min,maxZ:h.max},im:{...i,z:d,minZ:D.min,maxZ:D.max}};if(y<0){let v=r[0].length,{minX:O,maxX:H}=s,S=(H-O)/(v-1);x.re.maxX=H+S*Math.abs(y)}Object.assign(t,x)}function Wi(e){return!!(e.info.isComplex&&e.info.isFid)}function W0(e,n){return{once:!0,reduce:n}}var Zi={name:"blpDimension1",label:"Backward-LP Dimension 1",domainUpdateRules:q0,apply:Y0,reduce:W0,isApplicable:Wi};import{matrixCreateEmpty as Ui,matrixMinMaxZ as Vi}from"ml-spectra-processing";var Z0={updateXDomain:!0,updateYDomain:!0};function U0(e,n={}){if(!Gi(e))throw new Error("Backward linear prediction on dimension 2 is not applicable on this data");let{info:t,filters:s,data:i,data:{re:o,im:a}}=e,r=o.z,m=a.z,l=r.length,c=r[0].length,{lpNumberOfCoefficients:g=[15,15],tdOff:d=[0,0]}=t,{nbCoefficients:u=g[1],nbPoints:p=d[1]/2,nbInputs:C=Math.floor(l-u-Math.max(p,0))}=n;if(p===0||u===0)return;let y=s.find(O=>O.name==="blpDimension2");y&&(y.value={nbCoefficients:u,nbPoints:p,nbInputs:C});let f=p<0?-1*p:0,b=Ui({nbRows:l+f,nbColumns:c}),h=Ui({nbRows:l+f,nbColumns:c});for(let O=0;O<c;O++){let{re:H,im:S}=re({re:T(r,O),im:T(m,O)},{nbInputs:C,nbPoints:p,nbCoefficients:u});E(b,H,O),E(h,S,O)}let D=Vi(b),x=Vi(h),v={re:{...o,z:b,minZ:D.min,maxZ:D.max},im:{...a,z:h,minZ:x.min,maxZ:x.max}};if(p<0){let{minY:O,maxY:H}=o,S=(H-O)/(l-1),P=H+S*f;v.re.maxY=P,v.im.maxY=P}Object.assign(i,v)}function Gi(e){let{isComplex:n,isFt:t,isFtDimensionOne:s}=e.info;return!!(n&&s&&!t)}function V0(e,n){return{once:!0,reduce:n}}var Ji={name:"blpDimension2",label:"Backward-LP Dimension 2",domainUpdateRules:Z0,apply:U0,reduce:V0,isApplicable:Gi};function $i(e,n){let{digitalFilterValue:t=0}=n,s=new Float64Array(e.re),i=new Float64Array(e.im),o=Math.floor(t),a=0;o+=0;let r=new Float64Array(s.length),m=new Float64Array(i.length);return r.set(s.slice(o)),r.set(s.slice(a,o),s.length-o),m.set(i.slice(o)),m.set(i.slice(a,o),i.length-o),{re:r,im:m}}var G0={updateXDomain:!1,updateYDomain:!1};function J0(e,n){if(!_i(e))throw new Error("Digital filter on dimension 1 is not applicable on this data");let{data:t,data:{re:s,im:i}}=e,o=s.z,a=i.z,r=o.length,m=[],l=[],{digitalFilterValue:c}=n;if(!(!c||c===0)){for(let g=0;g<r;g++){let{re:d,im:u}=$i({re:o[g],im:a[g]},{digitalFilterValue:c});m.push(d),l.push(u)}Object.assign(t.re,{z:m}),Object.assign(t.im,{z:l})}}function _i(e){return!!(e.info.isComplex&&e.info.isFid)}function $0(e,n){return{once:!0,reduce:n}}var Ki={name:"digitalFilter2D",label:"Digital filter on Dimension 1",domainUpdateRules:G0,apply:J0,reduce:$0,isApplicable:_i};import{xEnsureFloat64 as ro}from"ml-spectra-processing";import{Matrix as to}from"ml-matrix";import{nextPowerOfTwo as _0,reimFFT as K0,reimPhaseCorrection as no,reimZeroFilling as Q0,xMultiply as eg}from"ml-spectra-processing";import{xMean as Qi}from"ml-spectra-processing";function eo(e,n={}){let{digitalFilterValue:t=0}=n,s=e.re.length,i=new Float64Array(e.re),o=new Float64Array(e.im),a=Math.round(t),r=Qi(e.re.slice(s*.75>>0,s-a)),m=Qi(e.im.slice(s*.75>>0,s-a));for(let l=a;l<s-a;l++)i[l]-=r,o[l]-=m;return{re:i,im:o}}function so(e,n={}){let{re:t,im:s}=e,i=t.length,o=_0(t[0].length),{reverse:a,digitalFilterValue:r=0}=n,m=new to(i,o),l=new to(i,o),{phaseCorrection:c={}}=n,g=o>t[0].length,{ph0:d,ph1:u,mode:p="no"}=c,C=Math.floor(r),y=r*Math.PI*2,f=C%2?180*I:0;for(let b=0;b<i;b++){let h={re:t[b],im:a?eg(s[b],-1):s[b]};Object.assign(h,eo(h,{digitalFilterValue:r})),g&&Object.assign(h,Q0(h,o)),Object.assign(h,K0(h,{applyZeroShift:!0})),y>0&&Object.assign(h,no(h,f,-y,{reverse:!0})),p==="pk"&&d!==void 0&&u!==void 0&&Object.assign(h,no(h,d*Math.PI/180,u*Math.PI/180,{reverse:!0})),m.setRow(b,h.re),l.setRow(b,h.im)}return{re:m,im:l}}import{xAdd as tg,xMultiply as ng,xSubtract as Lt}from"ml-spectra-processing";function io(e){let{re:{z:n},im:{z:t}}=e,s=[],i=[],o=n.length,a=o-o%2;for(let r=0;r<a;r+=2){let m=n[r],l=t[r],c=n[r+1],g=t[r+1];s.push(Lt(ng(g,-1),l),Lt(c,m)),i.push(tg(c,m),Lt(g,l))}return{re:s,im:i}}import{matrixCreateEmpty as oo,nextPowerOfTwo as sg}from"ml-spectra-processing";function ao(e){let{data:n,info:t,meta:s={}}=e,{nuslist:i,NusTD:o}=s,a=t.acquisitionScheme?.toLowerCase(),r=n.re.z[0].length,m=sg(o[1]),l={re:[],im:[]};if(a==="echo-antiecho"){let c=i.map(d=>d*2),g=["re","im"];for(let d of g){let u=n[d].z,p=oo({nbRows:m,nbColumns:r,ArrayConstructor:Float64Array}),C=n.re.z.length/2;for(let y=0;y<C;y++){let f=c[y];p[f].set(u[2*y]),p[f+1].set(u[2*y+1])}l[d]=p}}else{let c=["re","im"];for(let g of c){let d=n[g].z,u=oo({nbRows:m,nbColumns:r,ArrayConstructor:Float64Array}),p=n.re.z.length;for(let C=0;C<p;C++){let y=i[C];u[y].set(d[C])}l[g]=u}}e.data={re:{...n.re,z:l.re},im:{...n.im,z:l.im}}}var ig={updateXDomain:!0,updateYDomain:!0};function og(e,n){if(!lo(e))throw new Error("fft dimension 1 not applicable on this data");let{data:t,info:s,meta:{nuslist:i=[]}={}}=e,{digitalFilter:o=0,reverse:a=[!1,!1]}=s,r=s.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 m=r==="echo-antiecho"?io(t):{re:t.re.z,im:t.im.z},l=so(m,{acquisitionScheme:r,...n,reverse:a[0],digitalFilterValue:o});t.re.z=l.re.to2DArray().map(ro),t.im.z=l.im.to2DArray().map(ro);let{isFid:c,...g}=s;e.info={...g,isFid:!1,isFtDimensionOne:!0},i.length>0&&ao(e)}function lo(e){return!!(e.info.isComplex&&e.info.isFid)}function ag(e,n){return{once:!0,reduce:n}}var mo={name:"fftDimension1",label:"FFT Dimension 1",domainUpdateRules:ig,apply:og,reduce:ag,isApplicable:lo};import{matrixMinMaxZ as fg}from"ml-spectra-processing";import{Matrix as ue}from"ml-matrix";import{isPowerOfTwo as rg,nextPowerOfTwo as go,reimAbsolute as lg,reimFFT as mg,reimPhaseCorrection as cg,reimZeroFilling as gg,xMultiply as dg}from"ml-spectra-processing";function uo(e,n={}){let t={re:ue.checkMatrix(e.re),im:ue.checkMatrix(e.im)},s=go(t.re.rows),i=t.re.columns,{acquisitionScheme:o,reverse:a}=n,r={...n},m={};if(o==="notPhaseSensitive"){let l=new ue(s,i),c=new ue(s,i);for(let g=0;g<i;g++){let d={re:t.re.getColumn(g),im:dg(t.im.getColumn(g),-1)},{re:u,im:p}=co(d,r);l.setColumn(g,u),c.setColumn(g,p)}m.rr=l,m.ir=c}else for(let l in t){let c=o==="SEQ"?s:s/2,g=new ue(c,i),d=new ue(c,i);for(let u=0;u<i;u++){let p=ug(t[l],{acquisitionScheme:o,index:u,reverse:a}),{re:C,im:y}=co(p,r);g.setColumn(u,C),d.setColumn(u,y)}l==="re"?(m.rr=g,m.ri=d):(m.ir=g,m.ii=d)}return m}function co(e,n){let{acquisitionScheme:t,phaseCorrection:s={}}=n;if(e.re[0]*=.5,e.im[0]*=.5,!rg(e.re.length)){let m=go(e.re.length);Object.assign(e,gg(e,m))}let i=mg(e,{applyZeroShift:t!=="SEQ"}),{mode:o,ph0:a,ph1:r}=s;return(o&&o==="mc"||t==="notPhaseSensitive")&&Object.assign(i,{re:lg(i),im:new Float64Array(e.re.length)}),o==="pk"&&a!==void 0&&r!==void 0&&Object.assign(i,cg(i,a*Math.PI/180,r*Math.PI/180)),i}function ug(e,n){let{index:t,reverse:s}=n,i=(n.acquisitionScheme||"").toLocaleLowerCase();if(i==="seq")return{re:e.getColumn(t),im:new Float64Array(e.rows)};let o=e.rows/2,a=new Float64Array(o),r=new Float64Array(o);if(s)for(let m=0;m<o;m++)a[m]=e.get(2*m,t),r[m]=-e.get(2*m+1,t);else for(let m=0;m<o;m++)a[m]=e.get(2*m,t),r[m]=e.get(2*m+1,t);if(["states-tppi","tppi"].includes(i))for(let m=0;m<o;m+=2)a[m]*=-1,r[m]*=-1;return{re:a,im:r}}function fo(e){let n=[],t=[];for(let s=0;s<e.baseFrequency.length;s++){let i=e.baseFrequency[s],o=e.frequencyOffset[s],a=e.spectralWidth[s],r=o/i;n.push(r-a*.5),t.push(r+a*.5)}return{minX:n[0],maxX:t[0],minY:n[1],maxY:t[1]}}var pg={updateXDomain:!0,updateYDomain:!0};function Cg(e,n){if(!po(e))throw new Error("fft dimension 2 not applicable on this data");let t=e.data;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 s={re:t.re.z,im:t.im.z},{reverse:i=[!1,!1],acquisitionScheme:o}=e.info,a=uo({re:s.re,im:s.im},{reverse:i[1],acquisitionScheme:o,...n});e.data={...yg(a,e.info)},e.info={...e.info,isFt:!0}}function yg(e,n){let t={},{acquisitionScheme:s}=n,i=fo(n),o=a=>{for(let r of a){let m=Object.values(e[r])[0],{min:l,max:c}=fg(m);t[r]={z:m,maxZ:c,minZ:l,...i}}return t};return o(s==="notPhaseSensitive"?["rr","ir"]:["rr","ir","ri","ii"])}function po(e){let{isComplex:n,isFtDimensionOne:t,isFt:s}=e.info;return!!(n&&t&&!s)}function bg(e,n){return{once:!0,reduce:n}}var Co={name:"fftDimension2",label:"FFT Dimension 2",domainUpdateRules:pg,apply:Cg,reduce:bg,isApplicable:po};import{matrixMinMaxZ as yo}from"ml-spectra-processing";var hg={updateXDomain:!0,updateYDomain:!0};function Dg(e,n={}){if(!bo(e))throw new Error("Forward Linear Prediction on dimension 1 is not applicable on this data");let{info:t,data:s,data:{re:i,im:o},filters:a}=e,r=i.z,m=o.z,l=r.length,c=r[0].length,g=[],d=[],{lpNumberOfCoefficients:u=[0,0],linearPredictionBin:p=[0,0],spectrumSize:C=[c,l],numberOfPoints:y=[c,l]}=t,{nbPoints:f=me(C[0],y[0],p[0])/-2,nbCoefficients:b=u[0],nbInputs:h=Math.floor(c-b-Math.max(f,0))}=n,D=a.find(H=>H.name==="flpDimension1");if(D&&(D.value={nbCoefficients:b,nbPoints:f,nbInputs:h}),Math.abs(f)===0||b===0)return;for(let H=0;H<l;H++){let{re:S,im:P}=le({re:r[H].slice(),im:m[H].slice()},{nbCoefficients:b,nbInputs:h,nbPoints:f});g.push(S),d.push(P)}let x=yo(g),v=yo(d),O={re:{...i,z:g,minZ:x.min,maxZ:x.max},im:{...o,z:d,minZ:v.min,maxZ:v.max}};if(f<0){let{minX:H,maxX:S}=i,P=(S-H)/(c-1);O.re.maxX=S+P*Math.abs(f)}Object.assign(s,O)}function bo(e){return!!(e.info.isComplex&&e.info.isFid)}function Hg(e,n){return{once:!0,reduce:n}}var ho={name:"flpDimension1",label:"Fordward-LP Dimension 1",domainUpdateRules:hg,apply:Dg,reduce:Hg,isApplicable:bo};import{matrixCreateEmpty as Do,matrixMinMaxZ as Ho}from"ml-spectra-processing";var xg={updateXDomain:!0,updateYDomain:!0};function Og(e,n={}){if(!xo(e))throw new Error("Forward linear prediction on dimension 2 is not applicable on this data");let{info:t,data:s,data:{re:i,im:o},filters:a}=e,r=i.z,m=o.z,l=r.length,c=r[0].length,{lpNumberOfCoefficients:g=[0,0],linearPredictionBin:d=[0,0],spectrumSize:u=[c,l],numberOfPoints:p=[c,l]}=t,{nbPoints:C=me(u[1],p[1],d[1])/-2,nbCoefficients:y=g[1],nbInputs:f=Math.floor(l-y-Math.max(C,0))}=n,b=a.find(S=>S.name==="flpDimension2");if(b&&(b.value={nbCoefficients:y,nbPoints:C,nbInputs:f}),Math.abs(C)===0||y===0)return;let h=C<0?-1*C:0,D=Do({nbRows:l+h,nbColumns:c}),x=Do({nbRows:l+h,nbColumns:c});for(let S=0;S<c;S++){let{re:P,im:M}=le({re:T(r,S),im:T(m,S)},{nbPoints:C,nbCoefficients:y,nbInputs:f});E(D,P,S),E(x,M,S)}let v=Ho(D),O=Ho(x),H={re:{...i,z:D,minZ:v.min,maxZ:v.max},im:{...o,z:x,minZ:O.min,maxZ:O.max}};Object.assign(s,H)}function xo(e){let{isComplex:n,isFt:t,isFtDimensionOne:s}=e.info;return!!(n&&s&&!t)}function Sg(e,n){return{once:!0,reduce:n}}var Oo={name:"flpDimension2",label:"Fordward-LP Dimension 2",domainUpdateRules:xg,apply:Og,reduce:Sg,isApplicable:xo};import{matrixMinMaxZ as Fo,nextPowerOfTwo as Rg,xHilbertTransform as jo}from"ml-spectra-processing";import{matrixCreateEmpty as Je,matrixHilbertTransform as vg,nextPowerOfTwo as Pg,reimMatrixFFT as Po}from"ml-spectra-processing";function Yt(e,n){let{nusLength:t,nusIndices:s}=n,i=Pg(t),o=e.re.z[0].length,a=Math.max(i,Math.min(i*4,1024)),r={re:Je({nbRows:o,nbColumns:a}),im:Je({nbRows:o,nbColumns:a})},m={re:Je({nbRows:o,nbColumns:a}),im:Je({nbRows:o,nbColumns:a})};for(let x=0;x<o;x++){let v=r.re[x],O=r.im[x];for(let H of s)v[H]=e.re.z[H][x],O[H]=-e.im.z[H][x];v[0]*=.5,O[0]*=.5}Po(r,{inPlace:!0});let l=vo(r.re),{maxThreshold:c=.75,increaseFactor:g=7,percentToReachMax:d=1,threshold:u=.5,iterations:p=100,istMaxResolution:C=1}=n;So(r,m,l,u);let y=c-u,f=Math.round(d*p),b=g/f,h=y/Math.tanh(g);for(let x=0;x<=p;x++){Object.assign(r,Fg(r,s));let v=vo(r.re);if(v<=C*l/100)break;So(r,m,v,x>f?c:Math.tanh(x*b)*h+u)}let D=qt(m,{inverse:!0});for(let x=0;x<D.re.length;x++)D.re[x][0]/=.5,D.im[x][0]/=.5;return{re:{...e.re,z:Mg(D.re,i)},im:{...e.im,z:wg(D.im,i)}}}function So(e,n,t,s){let i=t*s,o=e.re,a=n.re;for(let r=0;r<o.length;r++){let m=o[r],l=a[r];for(let c=0;c<m.length;c++){let g=m[c];if(g>i){let d=g-i;l[c]+=d,m[c]=i}else if(g<-i){let d=g+i;l[c]+=d,m[c]=-i}}}}function Fg(e,n){let t=qt(e,{inverse:!0}),s=t.re.length,i=new Float64Array(n.length),o=new Float64Array(n.length);for(let a=0;a<s;a++){let r=t.re[a],m=t.im[a];for(let l=0;l<n.length;l++){let c=n[l];i[l]=r[c],o[l]=m[c]}r.fill(0),m.fill(0);for(let l=0;l<n.length;l++){let c=n[l];r[c]=i[l],m[c]=o[l]}}return qt(t)}function qt(e,n={}){let{inverse:t=!1}=n,{re:s,im:i}=e;return t&&(vg(s,{output:i}),jg(i)),Po({re:s,im:i},{inverse:t})}function jg(e){for(let n of e)for(let t=0;t<n.length;t++)n[t]=-n[t];return e}function Mg(e,n){let t=e.length,s=[];for(let i=0;i<n;i++){let o=new Float64Array(t);for(let a=0;a<t;a++)o[a]=e[a][i];s.push(o)}return s}function wg(e,n){let t=e.length,s=[];for(let i=0;i<n;i++){let o=new Float64Array(t);for(let a=0;a<t;a++)o[a]=-e[a][i];s.push(o)}return s}function vo(e){let n=0,t=0,s=e[0].length;for(let i of e)for(let o=0;o<s;o++){let a=i[o];a>t?t=a:a<n&&(n=a)}return Math.max(t,-n)}var Ag={updateXDomain:!0,updateYDomain:!0};function Ng(e){if(!Mo(e))throw new Error("NUS reconstruction requires data with the direct dimension (rows) already FFT-processed (F2 domain).");let{data:n,meta:t={},info:s}=e;if(n.re.z.length!==n.im.z.length||n.re.z[0].length!==n.im.z[0].length)throw new RangeError("real and imaginary data must have the same dimensionality");let i=s.acquisitionScheme?.toLowerCase(),{nuslist:o,NusTD:a}=t,r={re:n.re,im:n.im},m=Rg(a[1]),l={re:[],im:[]};if(i==="echo-antiecho"){m/=2;let d=r.re.z,u=d.length/2,p=[],C=[];for(let D=0;D<u;D++)p.push(d[2*D]),C.push(d[2*D+1]);let y={re:{...r.re,z:p},im:{...r.im,z:C}},f=Yt(y,{nusIndices:o,nusLength:m}),b=[],h=f.re.z.length;for(let D=0;D<h;D++)b.push(f.re.z[D],f.im.z[D]);l.re=b;for(let D=0;D<h;D++)l.im.push(jo(f.re.z[D]),jo(f.im.z[D]))}else{let d=Yt(r,{nusIndices:o,nusLength:m});l.re=d.re.z,l.im=d.im.z}let c=Fo(l.re),g=Fo(l.im);e.data={re:{...r.re,z:l.re,minZ:c.min,maxZ:c.max},im:{...r.im,z:l.im,minZ:g.min,maxZ:g.max}}}function Mo(e){let{nuslist:n}=e.meta??{},{isComplex:t,isFtDimensionOne:s,isFt:i}=e.info;return!!(n.length>0&&t&&s&&!i)}function kg(e,n){return{once:!0,reduce:n}}var wo={name:"nusDimension2",label:"NUS Reconstruction",domainUpdateRules:Ag,apply:Ng,reduce:kg,isApplicable:Mo};import{Matrix as Ke,MatrixTransposeView as No,WrapperMatrix2D as Eg}from"ml-matrix";import{SparseMatrix as Qe}from"ml-sparse-matrix";import{matrixCreateEmpty as zg,xMaxIndex as Bg}from"ml-spectra-processing";function fe(e){if(["rr","ir","ri","ii"].some(n=>!(n in e)))throw new Error("four quadrants should has ir, ri and ii quadrants")}function $e(e){if(["rr","ri"].some(n=>!(n in e)))throw new Error("Two quadrants should has ri quadrant")}import{reimPhaseCorrection as Tg}from"ml-spectra-processing";import{Matrix as Ro}from"ml-matrix";import{xEnsureFloat64 as Ig}from"ml-spectra-processing";function Wt(e){return{z:e.to2DArray().map(Ig),maxZ:e.max(),minZ:e.min()}}function pe(e,n){let{applyPhaseCorrection:t,keys:{re:s,im:i}}=n,o=t({re:Ro.checkMatrix(e[s]?.z||[[]]),im:Ro.checkMatrix(e[i]?.z||[[]])},n),a={[s]:{...e[s],...Wt(o.re)},[i]:{...e[i],...Wt(o.im)}};return{...e,...a}}function _e(e,n){$e(e);let t=pe(e,{...n,applyPhaseCorrection:Ao,keys:{re:"rr",im:"ir"}});return"ri"in t&&"ii"in t?(fe(t),pe(t,{...n,applyPhaseCorrection:Ao,keys:{re:"ri",im:"ii"}})):t}function Ao(e,n){let t=n.ph0*I,s=n.ph1*I,i=e.re.rows;for(let o=0;o<i;o++){let{re:a,im:r}=Tg({re:e.re.getRow(o),im:e.im.getRow(o)},t,s,{reverse:!0});e.re.setRow(o,a),e.im.setRow(o,r)}return e}function Io(e,n={}){$e(e);let t=ko({re:e.rr.z,im:e.ir.z},n),s=_e(e,t);fe(s);let i=ko({re:s.rr.z,im:s.ri.z},{transpose:!0,...n});return{horizontal:t,vertical:i}}function ko(e,n={}){let{absolute:t,phases:s,threshold:i,nonZeros:o}=qg(e,n),a=To(t,s,i),{columns:r,rows:m,values:l}=o,c=Bg(l),g={x:r[c],y:m[c]};return Xg(a,{pivot:g,absolute:t,phases:s,threshold:i})}function Xg(e,n){let t=-30,s=30,i=8,o=Number.MAX_SAFE_INTEGER,a=Number.MAX_SAFE_INTEGER,{pivot:r,absolute:m}=n,{x:l}=r,{columns:c}=m,g=0,d=30,u=Lg(n);for(;i>0&&g!==o;){o=g;for(let C=t;C<=s+1;C+=d){let y=e([u-C*l/c,C]);y<a&&([a,g]=[y,C])}t=u+Math.sign(u)*d,s=t,i--}t=g-d,s=g+d;let p=5;for(i=5,o=Number.MAX_SAFE_INTEGER;i>0;){o=g;let C=(s-t)/(p-1);for(let y=t;y<=s+1;y+=C){let f=e([u-y*l/c,y]);f<a&&([a,g]=[f,y])}t=g-C,s=g+C,i--}return{ph0:u-g*l/c,ph1:g}}function Lg(e){let{pivot:t,absolute:s,phases:i,threshold:o}=e,{rows:a,columns:r}=s,m=new Qe(a,r,{threshold:0}),l=new Qe(a,r,{threshold:0}),{x:c,y:g}=t;for(let H=g-40;H<g+40;H++)for(let S=c-40;S<c+40;S++)m.set(H,S,s.get(H,S)),l.set(H,S,i.get(H,S));let d=To(m,l,o),u=-15,p=15,C=12,y=0,f=Number.MAX_SAFE_INTEGER,b=Number.MAX_SAFE_INTEGER,h=15;for(;C>0&&y!==f;){f=y;for(let H=u;H<p+1;H+=h){let S=d([H,0]);S<=b&&([b,y]=[S,H])}u=y+Math.sign(y)*h,p=u,C--}u=y-15,p=y+15;let D=5;for(C=5;C>0;){let H=(p-u)/(D-1);for(let S=u;S<=p;S+=H){let P=d([S,0]);P<b&&([b,y]=[P,S])}u=y-H,p=y+H,C--}let x=s.get(g,c),v=i.get(g,c);return x*Math.cos(v+y*I)<0?y-Math.sign(y)*180:y}function qg(e,n={}){let{re:t,im:s}=e,{transpose:i=!1}=n,o=i?new No(new Ke(t)):new Ke(t),a=i?new No(new Ke(s)):new Ke(s),{rows:r,columns:m}=o,l=zg({nbRows:r,nbColumns:m});for(let y=0;y<r;y++)for(let f=0;f<m;f++)l[y][f]=Math.hypot(o.get(y,f),a.get(y,f));let{threshold:c=new Eg(l).mean()*2}=n,g=new Qe(l,{threshold:c}),d=new Qe(g.rows,g.columns,{threshold:-1}),u=g.getNonZeros(),{columns:p,rows:C}=u;for(let y=0;y<C.length;y++){let[f,b]=[C[y],p[y]];d.set(f,b,Math.atan2(a.get(f,b),o.get(f,b)))}return{absolute:g,phases:d,threshold:c,nonZeros:u}}function To(e,n,t){let s=e.columns;return i=>{let[o,a]=[...i],r=0;return e.forEachNonZero((m,l,c)=>{let g=o+l*a/s,d=c*Math.cos(n.get(m,l)+g*I);return(d>=t||d<=-t)&&(r+=1),c}),r}}import{reimPhaseCorrection as Yg}from"ml-spectra-processing";function Zt(e,n){fe(e);let{quad:t}=n;return t==="imag"?pe(e,{...n,applyPhaseCorrection:Eo,keys:{re:"ir",im:"ii"}}):pe(e,{...n,applyPhaseCorrection:Eo,keys:{re:"rr",im:"ri"}})}function Eo(e,n){let t=n.ph0*I,s=n.ph1*I,i=e.re.columns;for(let o=0;o<i;o++){let{re:a,im:r}=Yg({re:e.re.getColumn(o),im:e.im.getColumn(o)},t,s,{reverse:!0});e.re.setColumn(o,a),e.im.setColumn(o,r)}return e}function Ut(e,n){let t=e,{horizontal:s,vertical:i}=n;return zo(s)&&(t=_e(t,s)),zo(i)&&(t=Zt(t,i),t=Zt(t,{...i,quad:"imag"})),t}function zo(e){return e?e?.ph0!==0||e?.ph1!==0:!1}var Wg={updateXDomain:!1,updateYDomain:!1};function Zg(e,n){if(!Ug(e,n))throw new Error("Phase correction is not applicable to raw data");let{data:t,filters:s}=e;if("horizontal"in n||"vertical"in n)e.data={...t,...Ut(t,n)};else{let i=Io(t,n.automatic);e.data={...t,...Ut(t,i)};let o=s?.find(a=>a.name==="phaseCorrectionTwoDimensions");o&&(o.value={...o.value,...i})}}function Ug(e,n){return Bo(e,n)}function Bo(e,n){let{horizontal:t,vertical:s}=n||{};if(t&&s)return["rr","ir","ri","ii"].every(i=>i in e.data);if(t)return["rr","ri"].every(i=>!(i in e.data));if(s){let{quad:i}=s;return i==="imag"?["ir","ii"].every(o=>o in e.data):["rr","ir"].every(o=>o in e.data)}return["rr","ir","ri","ii"].every(i=>i in e.data)}function Vg(e,n){return{once:!0,reduce:n}}var Xo={name:"phaseCorrectionTwoDimensions",label:"Phase correction",domainUpdateRules:Wg,apply:Zg,reduce:Vg,isApplicable:Bo};var Gg={updateXDomain:!0,updateYDomain:!1};function Jg(e,n){let{shift:t}=n,s={...e.data};for(let i in s)s[i].minX+=t,s[i].maxX+=t}function $g(){return!0}function _g(e,n){let{shift:t=0}=e,{shift:s}=n;return{once:!0,reduce:{shift:t+s}}}var Lo={name:"shift2DX",label:"Shift 2D X",domainUpdateRules:Gg,apply:Jg,reduce:_g,isApplicable:$g};var Kg={updateXDomain:!1,updateYDomain:!0};function Qg(e,n){let{shift:t}=n,s={...e.data};for(let i in s)s[i].minY+=t,s[i].maxY+=t}function ed(e,n){let{shift:t=0}=e,{shift:s}=n;return{once:!0,reduce:{shift:t+s}}}function td(){return!0}var qo={name:"shift2DY",label:"Shift 2D Y",domainUpdateRules:Kg,apply:Qg,reduce:ed,isApplicable:td};import{matrixMinMaxZ as nd}from"ml-spectra-processing";var sd={updateXDomain:!0,updateYDomain:!0};function id(e){if(!Wo(e))throw new Error("Symmetrization is only applicable to square matrices and FT data");let n={...e.data},t=ad(n.rr.z),s=nd(t);e.data={rr:{...n.rr,z:t,minZ:s.min,maxZ:s.max}},e.info.isComplex=!1}function Wo(e){if(e.info.isFt&&"rr"in e.data){let n=e.data.rr.z;return n[0].length===n.length}return!1}function od(e,n){return{once:!0,reduce:n}}var Yo=Math.abs;function ad(e){let n=e.length,t=e[0].length;for(let s=0;s<n;s++)for(let i=s;i<t;i++){let o=Math.min(Yo(e[s][i]),Yo(e[i][s]));e[s][i]=o,e[i][s]=o}return e}var Zo={name:"symmetrizeCosyLike",label:"Symmetrize COSY-like",domainUpdateRules:sd,apply:id,reduce:od,isApplicable:Wo};import{matrixMinMaxZ as Uo,reimZeroFilling as rd}from"ml-spectra-processing";var ld={updateXDomain:!0,updateYDomain:!0};function md(e,n){if(!Vo(e))throw new Error("Zero filling on dimension 1 is not applicable on this data");let{data:t,data:{re:s,im:i}}=e,{z:o}=s,a=i.z,r=o.length,m=o[0].length,l=[],c=[],{nbPoints:g}=n;for(let h=0;h<r;h++){let{re:D,im:x}=rd({re:o[h].slice(),im:a[h].slice()},g);l.push(D),c.push(x)}let d=Uo(l),u=Uo(c),p={re:{...s,z:l,minZ:d.min,maxZ:d.max},im:{...i,z:c,minZ:u.min,maxZ:u.max}},{minX:C,maxX:y}=s,f=(y-C)/(m-1),b=C+f*g;p.re.maxX=b,p.im.maxX=b,Object.assign(t,p)}function Vo(e){return!!(e.info.isComplex&&e.info.isFid)}function cd(e,n){return{once:!0,reduce:n}}var Go={name:"zeroFillingDimension1",label:"Zero filling on Dimension 1",domainUpdateRules:ld,apply:md,reduce:cd,isApplicable:Vo};import{matrixCreateEmpty as Jo,matrixMinMaxZ as $o,reimZeroFilling as gd}from"ml-spectra-processing";var dd={updateXDomain:!0,updateYDomain:!0};function ud(e,n){if(!_o(e))throw new Error("Zero filling on dimension 2 is not applicable on this data");let{data:t,data:{re:s,im:i}}=e,o=s.z,a=i.z,r=o.length,m=o[0].length,{nbPoints:l}=n,c=Jo({nbRows:l,nbColumns:m}),g=Jo({nbRows:l,nbColumns:m});for(let h=0;h<m;h++){let{re:D,im:x}=gd({re:T(o,h),im:T(a,h)},l);E(c,D,h),E(g,x,h)}let d=$o(c),u=$o(g),p={re:{...s,z:c,minZ:d.min,maxZ:d.max},im:{...i,z:g,minZ:u.min,maxZ:u.max}},{minY:C,maxY:y}=s,f=(y-C)/(r-1),b=C+f*(l-1);p.re.maxY=b,p.im.maxY=b,Object.assign(t,p)}function _o(e){let{isComplex:n,isFt:t,isFtDimensionOne:s}=e.info;return!!(n&&s&&!t)}function fd(e,n){return{once:!0,reduce:n}}var Ko={name:"zeroFillingDimension2",label:"Zero filling on Dimension 2",domainUpdateRules:dd,apply:ud,reduce:fd,isApplicable:_o};var ee={zeroFillingDimension1:Go,zeroFillingDimension2:Ko,apodizationDimension1:Ni,apodizationDimension2:Ei,phaseCorrectionTwoDimensions:Xo,baselineCorrectionTwoDimensions:qi,digitalFilter2D:Ki,nusDimension2:wo,symmetrizeCosyLike:Zo,fftDimension1:mo,fftDimension2:Co,blpDimension1:Zi,blpDimension2:Ji,flpDimension1:ho,flpDimension2:Oo,shift2DX:Lo,shift2DY:qo};function Qo(e){let{data:n,info:t}=e,{minX:s,maxX:i,minY:o,maxY:a}=t.isFt?n.rr:n.re,r=Math.abs(i-s)/1e4,m=Math.abs(a-o)/1e4;return{x:r,y:m}}function ea(e,n,t){let s=e.x||{from:0,to:0},i=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(s.from-o.from)<t.x&&Math.abs(s.to-o.to)<t.x&&Math.abs(i.from-a.from)<t.y&&Math.abs(i.to-a.to)<t.y)return!0;return!1}function ta(e){let n={x:0,y:0};if(e?.filters)for(let t of e.filters)t.name===ee.shift2DX.name&&(n.x=t?.enabled?t.value.shift:0),t.name===ee.shift2DY.name&&(n.y=t?.enabled?t.value.shift:0);return n}function pd(e,n,t){let{x:s,y:i}=e;if(n==="origin")return{...e,x:{...s,originalDelta:s.delta-t.x},y:{...i,originalDelta:i.delta-t.y}};if(s.originalDelta===void 0||i.originalDelta===void 0)throw new TypeError('originalDelta must exist when shiftTarget is "current"');return{...e,x:{...s,originalDelta:s.originalDelta,delta:s.originalDelta+t.x},y:{...i,originalDelta:i.originalDelta,delta:i.originalDelta+t.y}}}function Cd(e,n,t){let{x:s,y:i}=e;return n==="origin"?{x:{...s,originalFrom:s.from-t.x,originalTo:s.to-t.x},y:{...i,originalFrom:i.from-t.y,originalTo:i.to-t.y}}:{x:{...s,from:(s?.originalFrom||0)+t.x,to:(s?.originalTo||0)+t.x},y:{...i,from:(i?.originalFrom||0)+t.y,to:(i?.originalTo||0)+t.y}}}function yd(e,n,t){let{x:s,y:i,originalX:o=0,originalY:a=0}=e;return n==="origin"?{...e,originalX:s-t.x,originalY:i-t.y}:{...e,x:o+t.x,y:a+t.y}}function na(e,n,t={}){let{checkIsExisting:s=!0,shiftTarget:i="origin"}=t,o=ta(n),a=Qo(n);return s&&(e=e.filter(r=>!ea(r,n,a))),e.map(r=>{r.x=r.x||{from:0,to:0},r.y=r.y||{from:0,to:0};let m=r.signals.map(l=>{let{id:c,kind:g}=l,d;return l.peaks&&(d=l.peaks.map(u=>{let p=yd(u,i,o);return{...u,...p,id:u.id||crypto.randomUUID()}})),{...pd(l,i,o),peaks:d,id:c||crypto.randomUUID(),kind:Q(g)}});return{...r,id:r.id||crypto.randomUUID(),...Cd(r,i,o),signals:m,kind:Q(r.kind??m[0]?.kind)}})}import{WrapperMatrix2D as Hd}from"ml-matrix";import{xBoxPlot as sa}from"ml-spectra-processing";import{color as bd}from"d3-color";import{interpolateRgbBasis as hd}from"d3-interpolate";import{xMinMaxValues as Dd}from"ml-spectra-processing";function et(e,n){let{minMax:t=Dd(e),colors:s=["blue","cyan","yellow","red"]}=n,{min:i,max:o}=t,a=1/(o-i),r=[],m=hd(s);for(let l of e)r.push(bd(m((l-i)*a))?.formatHex());return r}function p6(e,n={}){let t=new Hd(e),s=xd(t),i=Object.keys(s);for(let o=1;o<t.columns;o++){let a=sa(t.getColumn(o));for(let r of i)s[r][o]=a[r]}return{...s,color:et(t.standardDeviation("column"),n)}}function xd(e){let n=sa(e.getColumn(0)),t={},s=Object.keys(n);for(let i of s)if(!t[i]){let o=new Float64Array(e.columns);o[0]=n[i],t[i]=o}return t}import{WrapperMatrix2D as Od}from"ml-matrix";import{xCorrelation as Sd}from"ml-spectra-processing";function D6(e,n,t={}){if(e.length===0||n<0||n>=e[0].length)throw new RangeError("Index should be between 0 and nbColumns - 1");let s=new Od(e);s.mean("column");let i=e.length,o=e[0].length,a=new Float64Array(i),r=new Float64Array(i),m=new Float64Array(o);for(let c=0;c<i;c++)a[c]=e[c][n];let l={min:Number.MAX_SAFE_INTEGER,max:Number.MIN_SAFE_INTEGER};for(let c=0;c<o;c++){for(let d=0;d<i;d++)r[d]=e[d][c];let g=Sd(a,r);g<l.min&&(l.min=g),g>l.max&&(l.max=g),m[c]=g}return{y:s.mean("column"),correlations:m,color:et(m,{minMax:l,...t})}}function O6(e,n=[]){let t=ae(e);return!n.some(s=>t.some(i=>i.value===s))}function ia(e){let n=ae(e);if(n.length===1)return n[0]}function j6(e){let n=ia(e);if(!n)throw new Error(`multiplet ${e} is not supported`);let{value:t,label:s}=n;return e===s?t:s}import{addMissingShape as jd}from"ml-gsd";import{getShape1D as Md}from"ml-peak-shape-generator";import{generateSpectrum as Pd}from"spectrum-generator";function oa(e,n){return n in e}function tt(e,n){let{frequency:t,convertTo:s,output:i=structuredClone(e)}=n,o=vd(s,t);for(let a of i)if(a.width=o(a.width),oa(a,"shape")){let r=a.shape;r.fwhm&&(r.fwhm=o(r.fwhm))}return i}function vd(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 nt(e,n){return tt(e,{...n,convertTo:"ppm"})}function aa(e,n){let{frequency:t,nbPoints:s=1024,shape:i}=n;if(!t)throw new Error("frequency is mandatory");let o=nt(e,{frequency:t});return Pd(o,{generator:{...Fd(o,n),nbPoints:s,shape:i}})}function Fd(e,n){if("to"in n&&"from"in n)return{from:n.from,to:n.to};e.sort((r,m)=>r.x-m.x);let t=e[0],s=e.at(-1),{frequency:i,from:o=t.x-t.width*2/i,to:a=s.x+s.width*2/i}=n;return{from:o,to:a}}function L6(e,n){let t=jd([e])[0],s=Md(t.shape).getFactor(),{frequency:i,from:o=t.x-e.width*s/i,to:a=t.x+e.width*s/i}=n;return aa([e],{...n,from:o,to:a})}import{xSequentialFillFromTo as wd}from"ml-spectra-processing";function ra(e,n){let{from:t=0,to:s=10,nbPoints:i=1024,frequency:o=400,t2Relaxation:a=new Float64Array(e.length).fill(100)}=n,r=new Float64Array(i),m=new Float64Array(i),l=(s+t)/2,c=Math.abs(s-t),g=i/(c*o),d=wd({size:i,from:0,to:g}),u=Math.PI*2;for(let p=0;p<e.length;p++){let{x:C,y}=e[p],f=a[p]*.001,b=u*o*(C-l);for(let h=0;h<i;h++)r[h]+=y*Math.exp(-d[h]/f)*Math.cos(b*d[h]),m[h]+=y*Math.exp(-d[h]/f)*Math.sin(b*d[h])}return{re:r,im:m}}import{linearSumAssignment as ca}from"linear-sum-assignment";import{Matrix as Rd}from"ml-matrix";import{gaussianFct as Ad}from"ml-peak-shape-generator";import{xFindClosestIndex as la,xMaxValue as ga}from"ml-spectra-processing";function da(e,n,t={}){let s=structuredClone(e);s.sort((r,m)=>r.x-m.x);let i=s.map(r=>r.x),{markSolventPeaks:o=!1,solventZoneExtension:a=1.2}=t;for(let r of n){let m=r.peaks||Nd(r);m.sort((S,P)=>S.x-P.x);let l=la(i,m.at(-1).x+a),c=la(i,m[0].x-a),g=s.filter((S,P)=>P>=c&&P<=l),d=[],u=[],p=[];for(let S of g){let{peaks:P,delta:M}=ma(S,r,m),F=kd(P,g),w=0,R=0,j=0;for(let A=0;A<F.length;A++)R+=Math.abs(P[A].y-F[A].y),w+=Math.abs(P[A].x-F[A].x);F.length===0?(w=Number.MAX_SAFE_INTEGER,R=Number.MAX_SAFE_INTEGER,j=Number.MAX_SAFE_INTEGER):j=Ad(Math.abs(r.delta-M),.5),d.push(R),u.push(w),p.push(j)}let[C,y,f]=[d,u,p].map(S=>{let P=ga(S);return P===0?1:P}),b=-1,h=Number.MAX_SAFE_INTEGER,D=[];for(let S=0;S<u.length;S++){let P=(d[S]/C+u[S]/y+1-p[S]/f)/3;D.push(P),h>P&&(b=S,h=P)}if(h<0||b<0)return s;let{peaks:x}=ma(g[b],r,m),v=ua(x,g),{rowAssignments:O,gain:H}=ca(v,{maximaze:!1});if(H<0)return s;if(o)for(let S of O)s[S+c].kind="residualSolvent";else{O.sort((S,P)=>P-S);for(let S of O)s.splice(S+c,1)}}return s}function Nd(e,n={}){let t=ie([e]),s=W(t),{frequency:i=400,maxClusterSize:o=8}=n;return s.clusters=U(s,{frequency:i,maxClusterSize:o}),Z(s).filter(r=>r.x<1e3)}function ma(e,n,t){let s=structuredClone(t),i=e.x-n.delta;t.length>1&&t.length%2===0&&(i+=t[0].x);let o=ga(s.map(r=>r.y)),a=0;for(let r of s)r.x+=i,r.y/=o,a+=r.x;return{peaks:s,delta:a/s.length}}function kd(e,n){let t=ua(e,n),{rowAssignments:s,gain:i}=ca(t,{maximaze:!1});if(i===-1)return[];let o=[],a=Number.NEGATIVE_INFINITY;for(let r of s)a<n[r].y&&(a=n[r].y),o.push({...n[r]});for(let r of o)r.y/=a;return o}function ua(e,n){let t=n.length,s=e.length,i=new Rd(s,t);for(let o=0;o<s;o++)for(let a=0;a<t;a++)i.set(o,a,Math.abs(e[o].x-n[a].x));return i}import{xyObjectCheck as Id,xyObjectMinMaxValues as Td}from"ml-spectra-processing";function fa(e,n){Id(e,{minLength:1});let{minX:t,maxX:s,thresholdFactor:i=.2}=n,{minY:o,maxY:a}=Td(e),r=Ed(o,a)*i,m=e[0],l=Number.MAX_SAFE_INTEGER;for(let c of e)if(Math.abs(c.y)>=r){let g=Math.min(c.x-t,s-c.x);g<l&&(l=g,m=c)}return m}function Ed(e,n){return Math.max(Math.abs(e),Math.abs(n))}function pa(e){return e.getAllAtoms()<1}import{Molecule as zd}from"openchemlib";function o8(e){return e?.match(/V[23]0/)?!pa(zd.fromMolfile(e)):!1}import{xyIntegration as Bd}from"ml-spectra-processing";function ve(e,n){return Math.abs(e.intensity*e.width/n*1.57)}function st(e,n){let t=0,s=0;for(let i of e)s+=Math.abs(Math.round(i.integralData.value));if(s!==n){t=n/s;for(let i of e)i.integralData.value*=t}}function te(e,n,t={}){let{frequencyCluster:s=16,integrationSum:i=100,integralType:o="sum",frequency:a=400,nucleus:r="1H"}=t;if(n.length===0)return[];let m=Xd(n),l=Ca(m[0],a,r),c,g=[],d={x:Number.MIN_SAFE_INTEGER},u=s/a;for(let p of m){if(Math.abs(p.x-d.x)>u)l=Ca(p,a,r),p.kind&&(l.kind=p.kind),g.push(l);else{let C=p.x+p.width/a;l.stopX=Math.max(l.stopX,C),l.startX=Math.min(l.startX,C),l.nbPeaks++,l.peaks.push({x:p.x,intensity:p.y,width:p.width}),l.integralData.from=Math.min(l.integralData.from,p.x-p.width*3/a),l.integralData.to=Math.max(l.integralData.to,p.x+p.width*3/a)}d=p}for(let p of g){c=p.peaks;let C=p.integralData,y=0,f=0;for(let b of c){let h=ve(b,a);y+=b.x*h,f+=h}p.delta=y/f,o==="sum"?C.value=Bd(e,{from:C.from,to:C.to}):C.value=f}return i>0&&st(g,i),g}function Xd(e){let n={};for(let t of e)(n[t.kind??"signal"]??=[]).push(t);for(let t in n)n[t].sort((s,i)=>s.x-i.x);return Object.values(n).flat()}function Ca(e,n,t){return{id:crypto.randomUUID(),delta:Number.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 C8(e,n,t={}){let{frequency:s=400}=t,i=Te(structuredClone(e)),o=[];for(let m of i){let l=m.id;for(let c of m.signals||[]){let g=c.id;for(let d of c.peaks||[])o.push({...d,rangeID:l,signalID:g})}}let a=da(o,n,{markSolventPeaks:!0}),r=Ld(a);for(let m of i)if(m.signals)for(let l of m.signals){if(!r.includes(l.id))continue;let c=[],g=[];for(let y of a)if(y.signalID===l.id){let{signalID:f,rangeID:b,...h}=y;y.kind==="residualSolvent"?g.push(h):c.push(h)}let d=c.length>0?te({x:[],y:[]},c,{integralType:"peak",frequency:s}):[];g.sort((y,f)=>y.x-f.x);let u=g[0].x,p=g.at(-1).x,C=te({x:[],y:[]},g,{integralType:"peak",frequencyCluster:(p-u)*s,frequency:s});m.signals=[...ya(d),...ya(C),...m.signals.filter(y=>y.id!==l.id)]}return i}function Ld(e){let n=new Set;for(let t of e)t.kind==="residualSolvent"&&n.add(t.signalID);return Array.from(n)}function ya(e){return e.map(n=>({id:crypto.randomUUID(),delta:n.delta,kind:n.kind||"signal",multiplicity:n.multiplicity,integration:n.integralData.value,peaks:n.peaks.map(t=>{let{intensity:s,...i}=t;return{y:s,...i}}),js:n.nmrJs||[]}))}import{isAnyArray as Ud}from"is-any-array";import B from"numeral";import{xSum as qd}from"ml-spectra-processing";function ba(e,n){let t=e.reduce((s,i)=>{if(Number.isNaN(X[i]))throw new Error(`pattern ${i} is not in ${Object.keys(X).join(" ")}`);return s+X[i]},0);if(!Mt[t])throw new Error(`The joined pattern from ${e.join(",")} doesn't exist`);return n?.acsFormat?ze[t]:Mt[t]}var Vt=(e,n)=>e.localeCompare(n),Yd=(e,n)=>Vt(e.diaIDs.toSorted(Vt).join(" "),n.diaIDs.toSorted(Vt).join(" ")),Da=(e,n,t)=>Math.abs(e.coupling-n.coupling)<t,Wd=(e,n,t)=>Yd(e,n)===0&&Da(e,n,t);function ot(e,n={}){let{tolerance:t=.05,ignoreDiaIDs:s=!1,acsFormat:i=!1}=n;return!e.js||e.js.length<2?e:s?(Ha(e),ha(e,Da,{tolerance:t,acsFormat:i})):(Zd(e),ha(e,Wd,{tolerance:t,acsFormat:i}))}function ha(e,n,t){let{tolerance:s,acsFormat:i}=t;e.js.sort((r,m)=>m.coupling-r.coupling);let o=[e.js[0]],a=[o];for(let r=1;r<e.js.length;r++){let m=e.js[r],l=o.length-1;n(o[l],m,s)?o.push(m):(o=[m],a.push(o))}e.js=[];for(let r of a){let m="";try{m=ba(r.filter(C=>C.multiplicity).map(C=>C.multiplicity),{acsFormat:i})}catch{e.js.push(...r);continue}let l=qd(r.map(C=>C.coupling))/r.length,c=it(r.filter(C=>C.atoms).flatMap(C=>C.atoms)),g=it(r.filter(C=>C.assignment).flatMap(C=>C.assignment)).join(" "),d=it(r.filter(C=>C.diaIDs).flatMap(C=>C.diaIDs)),u=it(r.map(C=>C.pathLength)),p={coupling:l,multiplicity:m};d.length===1&&(p.diaIDs=d),u.length===1&&u[0]&&(p.pathLength=u[0]),g&&(p.assignment=g),c.length>0&&(p.atoms=c),e.js.push(p)}return e}function it(e){return Array.from(new Set(e))}function Zd(e){Ha(e);for(let n of e.js)if(!n.diaIDs)throw new Error("Missing diaIDs in coupling")}function Ha(e){if(!e.js)throw new Error("Missing JS data")}var Vd={h:{nucleus:"1H",deltaFormat:"0.00",couplingFormat:"0.0",observedFrequency:400},c:{nucleus:"13C",deltaFormat:"0.0",couplingFormat:"0.0",observedFrequency:100},f:{nucleus:"19F",deltaFormat:"0.00",couplingFormat:"0.0",observedFrequency:400}};function j8(e,n={}){let{nucleus:t="1H",ascending:s}=n,i=t.toLowerCase().replaceAll(/[0-9]/g,""),o={...Vd[i],nucleus:t,ascending:!1,format:"IMJA",...n},a=Gd(e,s),r=Jd(a,{...o});return r.length>0?`${r}.`:r}var xa=e=>Math.min(e.from,e.to);function Gd(e,n=!1){let t=n?1:-1,s=structuredClone(e);s.sort((i,o)=>t*(xa(i)-xa(o)));for(let i of s)i.signals?.sort((o,a)=>t*(o.delta-a.delta));return s}function Jd(e,n){let t=$d(n);t.length===0&&(t="\u03B4 ");let s=[];for(let i of e)au(i,n.filter)||_d(i,s,n);return s.length>0?t+s.join(", "):""}function $d(e){let n=[],t=`${tu(e.nucleus)} NMR`;return e.solvent&&n.push(eu(e.solvent)),e.observedFrequency&&n.push(`${B(e.observedFrequency*1).format("0")} MHz`),n.length>0?t+=` (${n.join(", ")}): \u03B4 `:t+=": \u03B4 ",t}function _d(e,n,t){let s="",i=[],o=[e.from,e.to];if(e.signals&&(e.signals=e.signals.filter(a=>!t.filter||Sa(a))),e.signals&&e.signals.length>0){let a=e.signals;if(a.length>1){let r=B(Math.max(...o)),m=B(Math.min(...o));if(s+=`${m.format(t.deltaFormat)}-${r.format(t.deltaFormat)}`,s+=` (${Oa(e,t)}`,a.some(l=>l.multiplicity||l.js&&l.js.length>0))for(let l of a){i=[],l.delta!==void 0&&(s=nu(s),s+=B(l.delta).format(t.deltaFormat));let c={from:Number.MIN_SAFE_INTEGER,to:Number.MAX_SAFE_INTEGER};at(c,l,i,t),i.length>0&&(s+=` (${i.join(", ")})`)}s+=")"}else if(i=[],a[0].delta!==void 0)s+=B(a[0].delta).format(t.deltaFormat),at(e,a[0],i,t),i.length>0&&(s+=` (${i.join(", ")})`);else{let r=B(Math.max(...o)),m=B(Math.min(...o));s+=`${m.format(t.deltaFormat)}-${r.format(t.deltaFormat)}`,at(e,a[0],i,t),i.length>0&&(s+=` (${i})`)}}else{let a=B(Math.max(...o)),r=B(Math.min(...o));s+=`${r.format(t.deltaFormat)}-${a.format(t.deltaFormat)}`,at(e,{},i,t),i.length>0&&(s+=` (${i.join(", ")})`)}n.push(s)}function Oa(e,n){let t="";if(e.pubIntegral)t=String(e.pubIntegral);else if(e.integration){let{nucleus:s}=n;t=B(e.integration).format("0")+s.replaceAll(/[^a-zA-Z]/g,"")}return t}function Kd(e,n,t){let s=Oa(e,t);s.length>0&&n.push(s)}function Qd(e,n){let t=e.multiplicity;if(!t){let s=ot(e,{acsFormat:!0,tolerance:.05,ignoreDiaIDs:!0});t=Ve(s)}t.length>0&&n.push(t)}function at(e,n,t,s){for(let i of s.format)switch(i.toUpperCase()){case"I":Kd(e,t,s);break;case"M":Qd(n,t);break;case"A":ou(n,t);break;case"J":iu(n,t,s);break;default:throw new Error(`Unknow format letter: ${i}`)}}function eu(e){return e.replaceAll(/(?<num>[0-9]+)/g,"<sub>$<num></sub>")}function tu(e){return e.replaceAll(/(?<num>[0-9]+)/g,"<sup>$<num></sup>")}function nu(e){return e.length>0&&!/ $/.exec(e)&&!/\($/.exec(e)&&(e+=", "),e}function su(e){return e=e.replaceAll(/(?<atom>[A-Z][a-z]?)(?<num>[0-9]+)/g,"$<atom><sub>$<num></sub>"),e=e.replaceAll(/"(?<i>[^"]*)"/g,"<i>$<i></i>"),e}function iu(e,n,t){if(Ud(e.js)&&e.js.length>0){e.js.sort((i,o)=>o.coupling-i.coupling);let s=[];for(let i of e.js)i.coupling!==void 0&&s.push(B(i.coupling).format(t.couplingFormat));s.length>0&&n.push(`<i>J</i> = ${s.join(", ")} Hz`)}}function ou(e,n){e.assignment&&n.push(su(e.assignment))}function au(e,n=!0){return!(!n||!e.signals||e.signals.length===0||e.signals.some(t=>Sa(t)))}function Sa(e){return e?.kind==="signal"||!e?.kind}function w8(e){let n=[],t=["From","To","Integration","Delta","Assignment","Multiplicity"];for(let s=1;s<10;s++)t.push(`J Multiplicity ${s}`,`J Coupling ${s}`);n.push(t.join("	"));for(let s of e){let i=[s.from,s.to,s.integration||""];if(s.signals)for(let o of s.signals){let a=i.slice(0);if(a.push(o.delta,o.assignment||"",o.multiplicity||""),o.js)for(let r of o.js)a.push(r.multiplicity||"",r.coupling);n.push(a.join("	"))}else n.push(i.join("	"))}return n.join(`
+`)}import{xSequentialFillFromTo as ru,xSum as lu}from"ml-spectra-processing";import{SpectrumGenerator as mu}from"spectrum-generator";function cu(e){for(let n of e)if(!n.signals)throw new Error("range has not signals")}var gu=(e="")=>e.toUpperCase()==="13C"?{from:-5,to:206}:{from:-.5,to:10.5};function I8(e,n={}){cu(e);let{frequency:t=400,lineWidth:s=1,nbPoints:i=16*1024,shape:o={kind:"gaussian"}}=n,a=(g,d)=>{for(let u=0;u<i;u++)g[u]+=d[u]},{from:r,to:m}=pu(e,n),l={to:m,from:r,nbPoints:i,shape:o,lineWidth:s,frequency:t},c=new Float64Array(i);for(let g of e){let{integration:d,signals:u=[]}=g,{multiplicity:p=""}=g;if(p==="m"&&u.length===0){let{from:y,to:f}=g;u.push({delta:(y+f)/2,multiplicity:"m"})}let C=new Float64Array(i);for(let y of u){let{multiplicity:f}=y,b=f==="m"||f==="b"||f==="br s"?du([y],l).y:ke([y],l).y;va(b,[y]),a(C,b)}g.integration&&va(C,u,{integration:d}),a(c,C)}return{x:ru({from:r,to:m,size:i}),y:c}}function du(e,n){let{lineWidth:t,frequency:s,...i}=n,o=new mu(i),a=t*3/s;for(let r of e){let{multiplicity:m,delta:l,integration:c=1}=r;if(m==="b"||m==="br s")o.addPeak({x:l,y:c,width:a});else{let g=uu(l,{lineWidth:t,frequency:s});o.addPeaks(g)}}return o.getSpectrum()}function uu(e,n){let{frequency:t,lineWidth:s,intensities:i=[1,2,5,4,5,7,5,4,5,2,1]}=n,o=s/t,a=o*1.5,r=[],m=e-a*i.length/2;for(let l=0;l<i.length;l++)r.push({x:m+a*l,y:i[l],width:o});return r}function fu(e){return e.reduce((n,t)=>n+(t.integration??1),0)}function va(e,n,t={}){let{integration:s=fu(n)}=t,i=lu(e);if(i!==0){let o=s/i*1e6;for(let a=0;a<e.length;a++)e[a]*=o}}function pu(e,n){let{from:t,to:s}=gu(n.nucleus),i=Number.MAX_SAFE_INTEGER,o=Number.MIN_SAFE_INTEGER;for(let m of e)for(let l of m.signals||[])i>l.delta&&(i=l.delta),o<l.delta&&(o=l.delta);let{from:a=Math.min(i-.5,t),to:r=Math.max(o+.5,s)}=n;return{from:a,to:r}}import{levenbergMarquardt as Su}from"ml-levenberg-marquardt";import{getShape1D as vu}from"ml-peak-shape-generator";import{xMinMaxValues as Pu}from"ml-spectra-processing";import Cu from"ml-direct";function Pa(e,n,t){let{minValues:s,maxValues:i,directOptions:o={}}=t,a=yu(e,n),r=Cu(a,s,i,o);return{error:r.minFunctionValue,iterations:r.iterations,parameterValues:r.optima[0]}}function yu(e,n){let{x:t,y:s}=e,i=t.length;return o=>{let a=n(o),r=0;for(let m=0;m<i;m++)r+=(s[m]-a(t[m]))**2;return r}}import{getShape1D as hu}from"ml-peak-shape-generator";import{xyFindClosestPoint as Du}from"ml-spectra-processing";var Pe={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}};import{xMaxValue as bu}from"ml-spectra-processing";function Ce(e,n){let{frequency:t,maxClusterSize:s=1}=n,i=ie(e),o=W(i);o.clusters=U(o,{frequency:t,maxClusterSize:s});let a=Z(o,n).filter(m=>m.x<1e3),r=bu(a.map(m=>m.y));for(let m of a)m.y/=r;return a}var Fa=["init","min","max","gradientDifference"];function ja(e,n,t,s){let i=0,o=[],{shape:a={kind:"gaussian"},baseline:r,lineWidth:m=1,frequency:l}=s,c=r??t.min,g=Hu({signals:n,data:e,shiftValue:c,frequency:l,range:t.range});for(let d of g){let{shape:u={...a},js:p}=d;u.fwhm||(u.fwhm=m),u.fwhm/=l;let C=hu(u),y=["delta","intensity",...C.getParameters()],f={min:[],max:[],init:[],gradientDifference:[]};for(let v of y)for(let O of Fa)f[O].push(xu({signal:d,frequency:l,parameter:v,property:O,minMaxY:t,shapeFct:C}));for(let v of p)for(let O of Fa){let H="coupling",S=s?.parameters?.[H]?.[O];if(S)if(typeof S=="number")f[O].push(Fe(S,H,O,t,l,r));else{let M=S({jCoupling:v});f[O].push(Fe(M,H,O,t,l,r))}if(!Pe[H])throw new Error(`No default parameter for ${H}`);let P=Pe[H][O];f[O].push(P({jCoupling:v}))}let b=i,h=b+y.length-1,D=h+1,x=D+p.length-1;i+=x-b+1,o.push({shape:u,shapeFct:C,signal:d,parameters:y,propertiesValues:f,fromIndex:b,toIndex:h,fromIndexCoupling:D,toIndexCoupling:x})}return o}function Hu(e){let{signals:n,data:t,frequency:s,shiftValue:i,range:o}=e,a=r=>{let m=Ce([r],{frequency:s,maxClusterSize:1}),l=m.reduce((g,d)=>d.y>g.y?d:g,m[0]),{y:c}=Du(t,l.x);return c};return n.map(r=>{let{intensity:m=a(r),js:l=[]}=r;return{...r,js:l,intensity:(m-i)/o}})}function xu(e){let{signal:n,frequency:t,parameter:s,property:i,minMaxY:o,shapeFct:a,baseline:r,parameters:m}=e,l=n?.parameters?.[s]?.[i];if(l)return Fe(l,s,i,o,t,r);let c=m?.[s]?.[i];if(c){if(typeof c=="number")return Fe(c,s,i,o,t,r);{let d=c(n);return Fe(d,s,i,o,t,r)}}if(!Pe[s])throw new Error(`No default parameter for ${s}`);let g=Pe[s][i];return g({signal:n,shape:a})}function Fe(e,n,t,s,i,o){return n==="intensity"?t==="gradientDifference"?e:o!==void 0?(e-o)/s.range:(e-s.min)/s.range:n==="fwhm"?e/i:e}var Ou={maxClusterSize:1};function Ma(e,n){let t={...Ou,...n};return function(i){let o=[];for(let a of e){let r=i[a.fromIndex],m=i[a.fromIndex+1];for(let g=2;g<a.parameters.length;g++)a.shapeFct[a.parameters[g]]=i[a.fromIndex+g];let l=a.signal.js;for(let g=0;g<l.length;g++)l[g].coupling=i[a.fromIndexCoupling+g];let c=Ce([{delta:r,js:l}],t);o.push(...c.map(g=>({intensity:m,shape:a.shapeFct,...g})))}return a=>{let r=0;for(let m of o){let{x:l,y:c,intensity:g,shape:d}=m;r+=c*g*d.fct(a-l)}return r}}}var Fu={damping:1.5,maxIterations:100,errorTolerance:1e-8},ju={iterations:25};function a7(e,n,t){let{optimization:s,simulation:i,...o}=t,a=Pu(e.y),r={...a,range:a.max-a.min},m=ja(e,n,r,{frequency:i.frequency,...o}),{baseline:l=r.min}=t,c=new Float64Array(e.y.length);for(let S=0;S<e.y.length;S++)c[S]=(e.y[S]-l)/r.range;let g=m.at(-1).toIndexCoupling+1,d=new Float64Array(g),u=new Float64Array(g),p=new Float64Array(g),C=new Float64Array(g),y=0;for(let S of m){for(let P=0;P<S.parameters.length;P++)d[y]=S.propertiesValues.min[P],u[y]=S.propertiesValues.max[P],p[y]=S.propertiesValues.init[P],C[y++]=S.propertiesValues.gradientDifference[P];for(let P=S.parameters.length;P<S.parameters.length+S.signal.js.length;P++)d[y]=S.propertiesValues.min[P],u[y]=S.propertiesValues.max[P],p[y]=S.propertiesValues.init[P],C[y++]=S.propertiesValues.gradientDifference[P]}let f=Ma(m,i),{kind:b,options:h}=s??{},[D,x]=b==="direct"?[Pa,ju]:[Su,Fu],O=D({x:e.x,y:c},f,{minValues:d,maxValues:u,initialValues:p,gradientDifference:C,...x,...h}).parameterValues,H=[];for(let S of m){let P=S.signal.js.map((j,A)=>(j.coupling=O[S.fromIndexCoupling+A],j)),M=O[S.fromIndex],F=Ce([{delta:M,js:P}],i),w=O[S.fromIndex+1]*r.range+l,R=[];for(let{x:j,y:A}of F){let N={id:crypto.randomUUID(),x:j,y:w*A,width:0,shape:{...S.shape}};for(let k=2;k<S.parameters.length;k++)N.shape[S.parameters[k]]=O[S.fromIndex+k];N.shape.fwhm*=i.frequency,N.width=vu(N.shape).fwhmToWidth(N.shape.fwhm),R.push(N)}H.push({delta:M,js:P,shape:{...R[0].shape},intensity:w,peaks:R})}return H}import{xMean as Mu}from"ml-spectra-processing";var wa=(e,n)=>e.localeCompare(n),wu=(e,n)=>{let t=`${e.diaIDs.join(" ")}${e.pathLength}`,s=`${n.diaIDs.join(" ")}${n.pathLength}`;return wa(t,s)};function Ru(e){for(let n of e){if(!n.js)throw new Error("there is not js");if(!n.diaIDs)throw new Error("there is not diaIDs");for(let t of n.js){if(!t.diaIDs)throw new Error("there is not diaIDs");if(!t.pathLength)throw new Error("there is not pathLength")}}}function c7(e,n={}){Ru(e);let{joinCouplings:t={}}=n,{tolerance:s,ignoreDiaIDs:i}=t,o=structuredClone(e),a={};for(let m of o){m.js.sort(wu);let l=m.js.map(g=>`${g.diaIDs.join(" ")} ${g.pathLength}`);l.sort(wa);let c=`${m.diaIDs.join(" ")} ${l.join(" ")}`;a[c]||(a[c]=[]),a[c].push(m)}let r=[];for(let m of Object.values(a)){let l=[];for(let p=0;p<m[0].js.length;p++){let C=m[0].js[p];l.push({diaIDs:C.diaIDs,pathLength:C.pathLength,multiplicity:C.multiplicity,coupling:Mu(m.map(y=>y.js[p].coupling))})}let c=0,g=0;for(let{delta:p,nbAtoms:C}of m)c+=p,g+=C||0;let d={id:crypto.randomUUID(),nbAtoms:g,delta:c/m.length,diaIDs:m[0].diaIDs,atoms:m.flatMap(p=>p.atoms||[]),js:l},u=m.map(p=>p.assignment).filter(Boolean).join(" ");u.length>0&&(d.assignment=u),r.push(d)}return r=r.map(m=>{let l=ot(m,{tolerance:s,ignoreDiaIDs:i});return l.js&&(l.multiplicity=l.js.length>0?l.js.map(c=>c.multiplicity).join(""):"s"),l}),r.sort((m,l)=>m.delta-l.delta),r}function C7(e,n){let{lineBroadening:t=1,from:s=0,to:i=10,nbPoints:o=1024,frequency:a=400,maxClusterSize:r=8}=n,m=W(e);m.clusters=U(m,{frequency:a,maxClusterSize:r});let l=Z(m,{frequency:a});return ra(l,{lineBroadening:t,from:s,to:i,nbPoints:o,frequency:a})}function Au(e){for(let n of e)if(!n.nbAtoms)throw new Error("nbAtoms is mandatory")}function h7(e,n={}){Au(e);let{tolerance:t=.05,frequency:s=400}=n,i=e.map(r=>({original:r}));for(let r of i){let m=Be(r.original,{frequency:s,tolerance:t});r.from=m.from,r.to=m.to}i.sort((r,m)=>r.from-m.from);let o=[],a={};for(let r of i)a.from===void 0||r.from>a.to?(a={id:crypto.randomUUID(),from:r.from,to:r.to,integration:r.original.nbAtoms,signals:[r.original]},o.push(a)):(a.integration+=r.original.nbAtoms,r.to>a.to&&(a.to=r.to),a.signals.push(r.original));return o}import{gyromagneticRatio as Ra}from"gyromagnetic-ratio";function x7(e){if(e in Ra)return e;if(e.toLowerCase()==="proton")return"1H";let n=e.replaceAll(/[^0-9]/g,"");if(!n)return e;for(let t in Ra)if(t.includes(n))return t;return e}function P7(e,n={}){let{logger:t}=n,s={info:{dimension:1},ranges:[],acsString:e,normalized:e.replace(/\.\s*$/,"").replaceAll(/[\r\n\t]/g," ").replaceAll(/[;:]/g,",").replaceAll("}",")").replaceAll("{","(").replaceAll(/[\u2011\u2012\u2013\u2014\u2015\u2212]/g,"-")};return Iu(s),Nu(s,n),t?.info(`Found: ${s.ranges.length} ranges`),s}function Nu(e,n={}){let{logger:t}=n;for(let s of e.parts)if(s.toLowerCase().includes("nmr"))ku(e,s);else{e.info.frequency||(e.info.frequency=400,t?.warn("Frequency not defined, assuming 400 MHz")),e.info.nucleus||(e.info.nucleus="1H",t?.warn("Nucleus not defined, assuming 1H"));let i=Le(s,{...e.info,logger:t});i&&e.ranges.push(i)}}function ku(e,n){let t=Xe(n),s=t.before.replace(/[ -]*nmr[ -]*/i,"").replaceAll(/[ -]/g,"");if(/^[0-9]+[A-Z][a-z]?$/.exec(s)&&(e.info.nucleus=s),/^[A-Z][a-z]?[0-9]+$/.exec(s)&&(e.info.nucleus=s.replace(/^([A-Z][a-z]?)([0-9]+)$/,"$2$1")),t.inside){let i=t.inside.split(/[,]/),o=i.filter(r=>/[0-9]{2}/.exec(r));if(o.length>0){let r=o[0].replaceAll(/[^0-9]/g,"");r.length>1&&(e.info.frequency=Number(r))}let a=i.filter(r=>!r.match(/[0-9]{2}/));a.length>0&&(e.info.solvent=a[0].trim())}}function Iu(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 s=[],i="",o=0;for(let a of n)i+=a,o+=(a.match(/\(/g)||[]).length,o-=(a.match(/\)/g)||[]).length,o===0&&(s.push(i),i="");i&&s.push(i),s=s.filter(a=>!a.match(/^[,; ]*$/));for(let a=0;a<s.length;a++)s[a]=s[a].replace(/ *[,;]+$/,"").replaceAll(/  +/g," ").trim();e.parts=s}import{Matrix as Tu,SVD as Eu}from"ml-matrix";function M7(e,n){let{nbCoefficients:t,nbInputs:s,nbPoints:i}=n;if(e.length<s+t+i)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=[];for(let c=0;c<s;c++){let g=new Float64Array(t);for(let d=0;d<t;d++)g[d]=e[c+d+i+1];o.push(g)}let a=new Eu(o),r=new Float64Array(s);for(let c=0;c<s;c++)r[c]=e[c+i];let m=a.solve(Tu.from1DArray(r.length,1,r)).to1DArray(),{output:l=Float64Array.from(e)}=n;for(let c=0;c<i;c++){let g=0;for(let d=0;d<m.length;d++)g+=m[d]*l[d+i-c];l[i-c-1]=g}return{output:l,predicted:l.slice(0,i)}}import{reimPhaseCorrection as Ia,xMinValue as zu,xSubtract as Aa}from"ml-spectra-processing";import{analyseMultiplet as Na}from"multiplet-analysis";var ka={minimalResolution:.1,critFoundJ:.75,maxTestedJ:17,minTestedJ:1,takeBestPartMultiplet:!0,correctVerticalOffset:!0,symmetrizeEachStep:!1,decreasingJvalues:!0,makeShortCutForSpeed:!0};function N7(e,n){let{x:t}=e,{re:s,im:i}=structuredClone(e),{autoPhase:o,analyzer:a={}}=n;if(o&&i){let m=zu(s);m>0&&(s=Aa(s,m),i&&(i=Aa(i,m)));let l=Bu(s,i);s=Ia({re:s,im:i},Ta(l),0).re}let r={x:t,y:s};return a.debug?Na(r,{...ka,...a}):Na(r,{...ka,...a})}function Bu(e,n){let t=-180,s=180,i=6,o=10,a=0,r=Number.MAX_SAFE_INTEGER;for(;o>0;){let m=(s-t)/(i+1);for(let l=t;l<=s;l+=m){let c=Ia({re:e,im:n},Ta(l),0),g=Xu(c.re);g<r&&([r,a]=[g,l])}t=a-m,s=a+m,o--}return a}function Ta(e){return e*Math.PI/180}function Xu(e){let n=0;for(let t of e)t<0&&(n-=t);return n}import{gsd as Lu,joinBroadPeaks as qu,optimizePeaks as Yu,setShape as Wu}from"ml-gsd";import{savitzkyGolay as Zu}from"ml-signal-processing";import{xAbsoluteMedian as Uu,xMaxAbsoluteValue as Ba,xNoiseSanPlot as Vu,xWhittakerSmoother as Gu,xyExtract as Ju}from"ml-spectra-processing";function rt(e,n){return tt(e,{...n,convertTo:"hz"})}function $(e,n){let{from:t,to:s,frequency:i,noiseLevel:o,thresholdFactor:a=3,minMaxRatio:r=.05,broadRatio:m=25e-5,useSanPlot:l=!1,smoothY:c=!0,optimize:g=!1,groupingFactor:d=2,factorLimits:u=2,realTopDetection:p=!0,shape:C={kind:"gaussian"},optimization:y={kind:"lm"},broadWidth:f=.25,sgOptions:b={},direction:h="positive",peakDetectionAlgorithm:D="auto",sensitivity:x=100}=n,v=1/i/(e.x[1]-e.x[0]),O=Math.max(Math.round(v/2),5),{windowSize:H=O-O%2+1,polynomial:S=3}=b;if(!H)throw new $t({windowSize:H,ws:O,pointsPerHz:v,frequency:i,x:e.x.slice(0,2),sgOptions:b,autoWindowSizeFormula:"ws - (ws % 2) + 1",pointsPerHzFormula:"1 / frequency / (x[1] - x[0])"});if(e.x.length<H)return[];let P,{maxAbsDdY:M}=n;if(t!==void 0&&s!==void 0){if(!("maxAbsDdY"in n)){let j=Zu(e,{windowSize:H,polynomial:S,derivative:2});M=Ba(j.data.y)}P=Ju(e,{zones:[{from:t,to:s}]})}else P=e;Ku(x);let F=x!==100?Gu(P.y,{lambda:50.1-x/2,maxIterations:1}):P.y,w=_u(P.y,{noiseLevel:o,useSanPlot:l,thresholdFactor:a}),R={shape:C,smoothedY:F,maxAbsDdY:M,frequency:i,broadWidth:f,optimize:g,factorLimits:u,groupingFactor:d,maxCriteria:!0,peakDetectionAlgorithm:D,sgOptions:{windowSize:H,polynomial:S},minMaxRatio:r,broadRatio:m,noiseLevel:w.positive,smoothY:c,optimization:y,realTopDetection:p};switch(h){case"positive":return Jt(P,R);case"negative":return Ea(P,w,R);case"both":return[...Jt(P,R),...Ea(P,w,R)];default:{let j=h;throw new Error(`Unknown distribution ${j}`)}}}function Ea(e,n,t){return t.noiseLevel=n.negative,t.maxCriteria=!1,Jt(e,t)}function Jt(e,n){let{shape:t,maxAbsDdY:s,smoothedY:i,frequency:o,broadWidth:a,optimize:r,maxCriteria:m,groupingFactor:l,factorLimits:c,sgOptions:g,minMaxRatio:d,broadRatio:u,noiseLevel:p,smoothY:C,optimization:y,realTopDetection:f,peakDetectionAlgorithm:b}=n,h=Lu({...e,y:i},{sgOptions:g,maxCriteria:m,minMaxRatio:d,noiseLevel:p,smoothY:C,realTopDetection:f,peakDetectionAlgorithm:b}),D=Wu(h,{output:h,shape:t}),x=a?qu(D,{shape:t,broadWidth:a,optimization:y,broadRatio:$u(h,{maxAbsDdY:s,broadRatio:u})}).map(Gt):D.map(Gt);return rt(r?Yu(e,x,{shape:t,groupingFactor:l,factorLimits:c,optimization:y}).map(Gt):x,{frequency:o})}function $u(e,n={}){let{maxAbsDdY:t,broadRatio:s=.0025}=n;if(t&&e.length>0){let i=Ba(e.map(o=>o.ddY));return s*t/i}return s}function za(e){return{positive:e,negative:-e}}function _u(e,n){let{noiseLevel:t,useSanPlot:s,thresholdFactor:i}=n;return t?za(t):s?Vu(e,{factorStd:i}):za(Uu(e)*i)}function Gt(e){let{id:n,shape:t,x:s,y:i,width:o}=e;return{id:n,x:s,y:i,width:o,shape:t}}var $t=class extends Error{data;constructor(n){super("windowSize must be an odd integer >= 5, check data property of this error for contextual information"),this.data=n}};function Ku(e){if(e<1||e>100)throw new RangeError("The value of sensitivity should lie between (1, 100)")}import{xGetFromToIndex as Sf,xyMaxYPoint as vf}from"ml-spectra-processing";function Xa(e){e.sort((n,t)=>n.from-t.from);for(let n=0;n<e.length-1;n++){let t=e[n],s=e[n+1];t.to>s.from&&(t.id=crypto.randomUUID(),t.to=Math.max(s.to,t.to),t.signals&&s.signals&&(t.signals=t.signals.concat(s.signals)),t.integration!==void 0&&(t.integration+=s.integration||0),e.splice(n+1,1),n--)}return e}var lt=["s","d","t","q","quint","h","sept","o","n"];var Qu={jAxis:"x",intensity:"intensity"};function ef(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 Wa={compilePattern:(e,n={})=>{let{jAxisKey:t=Qu,symRatio:s=2.5}=n,i=rf(e,{...n,symRatio:s,maxError:2.5,iteration:1,jAxisKey:t});if(i.multiplicity="m",i.asymmetric=!0,ef(i),i.symRank>=.95&&i.peaksComp.length<32){i.asymmetric=!1;let o,a,r,m=1,l=[];for(let c=0;c<9;c++){let g=lf(i,c),d=!1;if(g.length===1&&c===0)d=!0;else if(g.length<=1)continue;let u=af(g);a=2**c;let p=null,C=1;for(;!d&&(p=of(u,a))!==null&&C<400;){let y=new Array(p.length);m=1;for(let D=0;D<p.length;D++){y[D]=new Array(p[D]);for(let x=0;x<p[D];x++)y[D][x]=m++}l=[];let f=1;l.push(g[1].x-g[0].x),o=g[0].x,y[0].splice(0,1),y[1].splice(0,1),m=1;let b=2;for(r=2**c-1;l.length<c&&b<r&&m<g.length;){for(C+=1,f++;m<g.length&&y[m].length===0;)m++;if(m<g.length){l.push(g[m].x-g[0].x),y[m].splice(0,1),b++;for(let D=2;D<=f;D++){let x=0;for(let v=0;v<D;v++)x+=l[v];for(let v=1;v<y.length;v++)if(Math.abs(g[v].x-(o+x))<.25){y[v].splice(0,1),b++;break}}}}let h=sf(l);d=!0;for(let D=0;D<h.length;D++)h[D].intensity!==p[D]&&(d=!1)}d&&tf(i,l)}}for(let o of i.peaksComp)o.x/=i.observe,o.width*=i.observe;return i}};function tf(e,n){let t=e.peaksComp,s=t.length;e.startX=t[0].x/e.observe-t[0].width,e.stopX=t[s-1].x/e.observe+t[s-1].width,e.integralData.from=t[0].x/e.observe-t[0].width*3,e.integralData.to=t[s-1].x/e.observe+t[s-1].width*3,e.maskPattern=e.mask2,e.multiplicity=nf(e,n),e.pattern=e.multiplicity}function nf(e,n){let s="",i=1,o=[];if(n&&n.length>0){n.sort((r,m)=>m-r);for(let r=0;r<n.length-1;r++)Math.abs(n[r]-n[r+1])<.05?i++:(o.push({coupling:Math.abs(n[r]),multiplicity:lt[i]}),s+=lt[i],i=1);let a=n.length-1;o.push({coupling:Math.abs(n[a]),multiplicity:lt[i]}),s+=lt[i],e.nmrJs=o}else s="s",Math.abs(e.startX-e.stopX)*e.observe>16&&(s="br s");return s}function sf(e){let t=[{x:0,intensity:2**e.length}];for(let s of e)for(let i=t.length-1;i>=0;i--)t.push({x:t[i].x+s/2,intensity:t[i].intensity/2}),t[i].x=t[i].x-s/2,t[i].intensity=t[i].intensity/2;t.sort((s,i)=>s.x-i.x);for(let s=t.length-2;s>=0;s--)Math.abs(t[s].x-t[s+1].x)<.1&&(t[s].intensity+=t[s+1].intensity,t.splice(s+1,1));return t}function of(e,n){let t=Math.ceil(e.values.length*.5),s=e.values.length,i=0,o;for(;i!==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;i=0;for(let a=0;a<t;a++)i+=e.values[a][e.currentIndex[a]]*2;e.values.length%2!==0&&(i-=e.values[t-1][e.currentIndex[t-1]])}if(i===n){let a=new Array(s);for(let r=0;r<t;r++)a[r]=e.values[r][e.currentIndex[r]],a[s-r-1]=e.values[r][e.currentIndex[r]];return a}return null}function af(e){let n=new Array(e.length),t=new Array(e.length),s,i;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++){s=Math.round(e[o].intensity*.85),i=Math.round(e[o].intensity*1.15),n[o]=[];for(let a=s;a<=i;a++)n[o].push(a);t[o]=0}return{values:n,currentIndex:t,active:0}}function rf(e,n){let t=_t(e,n);if(!t.peaksComp)throw new Error("internal peaksComp was not created");let s=t.peaksComp,i=t.mask,o=e.delta;e.delta=(e.peaks[0].x+e.peaks.at(-1).x)/2;let a=_t(e,n);if(!a.peaksComp)throw new Error("internal peaksComp was not created");return a.peaksComp.length>s.length?a:(e.delta=o,e.peaksComp=s,e.mask=i,t)}function _t(e,n){let{symRatio:t,iteration:s,jAxisKey:{jAxis:i,intensity:o}}=n,a=structuredClone(e),r,m,l,c,g,d=new Array(a.peaks.length);for(let H=0;H<d.length;H++){let S=a.peaks[H];d[H]={x:S[i]*a.observe,intensity:S[o],width:S.width/a.observe}}for(let H=d.length-2;H>=0;H--)Math.abs(d[H].x-d[H+1].x)<.25&&(d[H].x=d[H].x*d[H].intensity+d[H+1].x*d[H+1].intensity,d[H].intensity=d[H].intensity+d[H+1].intensity,d[H].x/=d[H].intensity,d[H].intensity/=2,d[H].width+=d[H+1].width,d.splice(H+1,1));a.peaksComp=d;let u=d.length,p=new Array(u);a.mask=p;let C=0,y=d.length-1,f=a.delta*a.observe,b=[(d[0].x+d[u-1].x)/2,1],h=Math.min(La(Math.abs(f-b[0])),n.maxError),D=0;for(let H=0;H<u;H++)p[H]=!0,D+=d[H].intensity;for(;C<=y;){if(p[C]=!0,p[y]=!0,C===y)u>2&&Math.abs(d[C].x-f)>h&&(p[C]=!1);else if(r=Math.max(d[C].intensity,d[y].intensity),m=Math.min(d[C].intensity,d[y].intensity),c=r/m,c>t)d[C].intensity===m?(p[C]=!1,y++):(p[y]=!1,C--);else{let H=Math.abs(d[C].x-f),S=Math.abs(d[y].x-f);Math.abs(H-S)<h?(l=Math.min(d[C].intensity,d[y].intensity),g=Math.min(d[C].width,d[y].width),d[C].intensity=l,d[y].intensity=l,d[C].width=g,d[y].width=g,b=[b[0]+(d[y].x+d[C].x)/2,b[1]+1]):Math.max(H,S)===S?(p[y]=!1,C--):(p[C]=!1,y++)}if(C++,y--,s===1&&(f=qa(d,p),Number.isNaN(f)))return a.symRank=0,a;h=La(Math.abs(f-b[0]/b[1]))}for(let H=u-1;H>=0;H--)p[H]===!1&&d.splice(H,1);if(f=qa(d),Number.isNaN(f))return a.symRank=0,a;a.delta=f/a.observe;let x=0,v=0;if(d.length>1){for(let H=Math.ceil(d.length/2)-1;H>=0;H--)x+=(3+Math.min(Math.abs(d[H].x-f),Math.abs(d[d.length-1-H].x-f)))/(3+Math.max(Math.abs(d[H].x-f),Math.abs(d[d.length-1-H].x-f)))*d[H].intensity,v+=d[H].intensity;x/=v}else d.length===1&&(x=1);let O=0;for(let H of d)O+=H.intensity;if(x-=(D-O)/D*.12,x>.8&&x<.97&&s<2)return _t(a,{...n,maxError:1,iteration:2});if(d.length>1){let H;for(let S=Math.ceil(d.length/2)-1;S>=0;S--)H=(d[S].x-d[d.length-1-S].x)/2,d[S].x=f+H,d[d.length-1-S].x=f-H}return a.symRank=x,a}function La(e){let n=e*2.5;return n<.75&&(n=.75),n>3&&(n=3),n}function lf(e,n){let t=structuredClone(e.peaksComp),s=0,i=0;for(let a of t)s+=a.intensity;s=2**n/s,e.mask2=e.mask.slice();let o=e.mask2.length-1;for(let a=t.length-1;a>=0;a--){for(t[a].intensity*=s;o>=0&&!e.mask2[o];)o--;t[a].intensity<.75?(t.splice(a,1),e.mask2[o]=!1):i+=t[a].intensity,o--}i=2**n/i;for(let a=t.length-1;a>=0;a--)t[a].intensity*=i;return t}function qa(e,n=[]){let t=0,s=0,i;if(n.length>0)for(let o=0;o<e.length;o++)n[o]&&(i=Ya(e[o]),t+=i,s+=i*e[o].x);else for(let o of e)i=Ya(o),t+=i,s+=i*o.x;return s/t}function Ya(e){return Math.abs(e.intensity*e.width*1.57)}function mf(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")}function ye(e,n,t={}){let{solvent:s,symRatio:i=1.5,integrationSum:o=100,joinOverlapRanges:a=!0,clean:r=.4,compile:m=!1,integralType:l="sum",frequency:c=400,frequencyCluster:g=16,keepPeaks:d=!1,nucleus:u="1H"}=t,p={solvent:s,integrationSum:o,integralType:l,frequencyCluster:g,frequency:c,nucleus:u};if(n.length===0)return[];e.x[0]>e.x[1]&&(e.x=e.x.toReversed(),e.y=e.y.toReversed());let{peaks:C,solventSignals:y}=cf(e,n,p),f=te(e,C,p);if(r)for(let h=0;h<f.length;h++)Math.abs(f[h].integralData.value)<r&&f.splice(h,1);if(m){let h,D;for(let x=0;x<f.length;x++){f[x]=Wa.compilePattern(f[x],{symRatio:i});let v=f[x];if(v.maskPattern&&v.multiplicity!=="m"&&v.multiplicity!==""){mf(v),h=0,D=0;let O=[];for(let H=v.maskPattern.length-1;H>=0;H--)if(D+=ve(v.peaks[H],c),!v.maskPattern[H]){let S=v.peaks.splice(H,1)[0];O.push({x:S.x,y:S.intensity,width:S.width}),v.mask.splice(H,1),v.mask2.splice(H,1),v.maskPattern.splice(H,1),v.nbPeaks--,h+=ve(S,c)}if(O.length>0){h=h*v.integralData.value/D,v.integralData.value-=h;let H=[];for(let P=O.length-1;P>=0;P--)H.push(O[P]);p.integrationSum=Math.abs(h);let S=te(e,H,p);for(let P of S)f.push(P)}}}st(f,o)}if(f.push(...y),f.sort((h,D)=>h.delta-D.delta),r)for(let h=f.length-1;h>=0;h--)Math.abs(f[h].integralData.value)<r&&f.splice(h,1);let b=[];for(let h=0;h<f.length;h++){let D=f[h],x={id:crypto.randomUUID(),from:D.integralData.from,to:D.integralData.to,integration:D.integralData.value},v={delta:D.delta,kind:D.kind||"signal",multiplicity:D.multiplicity,assignment:D.assignment};d&&(v.peaks=D.peaks.map(O=>{let{intensity:H,...S}=O;return{y:H,...S}})),D.nmrJs&&(v.js=D.nmrJs),x.signals=[v],b[h]=x}return a&&(b=Xa(b)),b}function cf(e,n,t){let s=[],i=[];for(let c of n)["nmrSolvent","residualSolvent"].includes(c.kind||"")?s.push(c):i.push(c);if(s.length===0)return{peaks:i,solventSignals:[]};let{solvent:a,...r}=t,l=te(e,s,{...r,frequencyCluster:50}).map(c=>({...c,assignment:a}));return{peaks:i,solventSignals:l}}import{xMaxValue as gf}from"ml-spectra-processing";var Za=[{names:["CD2Cl2"],smiles:"[2H]C([2H])(Cl)Cl",ranges:[{signals:[{delta:53.5,assignment:"CD2",js:[{spin:1,nbCouplings:2,coupling:27.6}]}],from:53.73,to:54.73}],nucleus:"13C",solvent:"cd2cl2"},{names:["CDCl3"],smiles:"[2H]C(Cl)(Cl)Cl",ranges:[{signals:[{delta:77,assignment:"CD",js:[{spin:1,nbCouplings:1,coupling:32.2}]}],from:76.58,to:77.45}],nucleus:"13C",solvent:"cdcl3"},{names:["DMSO-d6"],smiles:"C([2H])([2H])([2H])S(=O)C([2H])([2H])[2H]",ranges:[{signals:[{delta:40,assignment:"CD3",js:[{spin:1,nbCouplings:3,coupling:21}]}],from:39.15,to:40.78}],nucleus:"13C",solvent:"dmso"},{names:["C6H6","Benzene"],smiles:"",ranges:[{signals:[{delta:127.7,assignment:"CD",js:[{spin:1,nbCouplings:1,coupling:24.26}]}],from:127.45,to:127.92}],nucleus:"13C",solvent:"c6h6"}];function df(e,n){let{frequency:t,solventFeatures:s,tolerance:i=.1,minScore:o=.99}=n,{delta:a,js:r}=s.ranges[0].signals[0],m=bf(r[0],t),l=e.map(pf),c=ff(l,m,{delta:a,minScore:o,tolerance:i});if(c.length>0)for(let g of c[0].peaks){let d=l.findIndex(u=>u.id===g.id);l[d].kind="nmrSolvent"}return l}function Ua(e,n){let{solvent:t="",logger:s,...i}=n,o=uf(t);return o?df(e,{...i,solventFeatures:o}):(s&&s.error(`There is not support for solvent: ${t}`),e)}function uf(e){let n=e.toLocaleLowerCase();return n==="(cd3)2so"&&(n="dmso"),Za.find(s=>s.solvent===n)}function ff(e,n,t){let s=[],{delta:i,minScore:o=.7,tolerance:a=.1}=t,[r,m=r]=[n[0],n.at(-1)],l=i+r.x-1,c=i+m.x+1,g=e.filter(d=>d.x>=l&&d.x<=c).toSorted((d,u)=>d.x-u.x);for(let d of g){let u=n.map(b=>b.x).toSorted((b,h)=>b-h),p=u.indexOf(0);if(p===-1)continue;let C=[];for(let b=p-1;b>=0;b--){let h=u[b],D=d.x+h,x=[];for(let v of g){if(v.id===d.id||x.includes(v))continue;Math.abs(v.x-D)<a&&x.push(v)}C.push(x)}let y=[];for(let b=p+1;b<u.length;b++){let h=u[b],D=d.x+h,x=[];for(let v of g){if(v.id===d.id||x.includes(v))continue;Math.abs(v.x-D)<a&&x.push(v)}y.push(x)}let f=yf([...C.toReversed(),[d],...y]);for(let b of f){let h=Cf(b,n,d);h>=o&&s.push({peaks:b,centerPeak:d,score:h})}}return s.toSorted((d,u)=>u.score-d.score)}function pf(e){return{id:crypto.randomUUID(),...e}}function Cf(e,n,t){let s=Math.max(...e.map(a=>a.y)),i=e.map(a=>({x:a.x-t.x,y:a.y/s*100}));i.toSorted((a,r)=>a.x-r.x);let o=[...n].toSorted((a,r)=>a.x-r.x);if(i.length!==o.length){let a=Math.min(i.length,o.length),r=0;for(let m=0;m<a;m++){let l=Math.abs(i[m].x-o[m].x),c=Math.abs(i[m].y-o[m].y),g=Math.max(0,1-l),d=Math.max(0,1-c/100);r+=g*.4+d*.6}return r/a}else{let a=0;for(let r=0;r<i.length;r++){let m=Math.abs(i[r].x-o[r].x),l=Math.abs(i[r].y-o[r].y),c=Math.max(0,1-m),g=Math.max(0,1-l/100);a+=(c+g)/2}return a/i.length}}function yf(e){let n=[[]];for(let t of e){let s=[];for(let i of n)for(let o of t)s.push([...i,o]);n=s}return n}function bf(e,n){let{spin:t,nbCouplings:s,coupling:i}=e,o=hf(s,t),a=i/n,r=-(o.length-1)/2*a,m=[],l=gf(o);for(let c=0;c<o.length;c++)m.push({y:o[c]/l*100,x:r+a*c});return m}function hf(e,n=1){if(e===0)return[1];let t=2*n+1,s;if(t===2){s=[1];for(let i=0;i<e-0;i++)s.push(s[i]*(e-i-0)/(i+1));return s}else{if(s=[1],e===0)return s;for(let o=0;o<t-1;o++)s.push(1);let i=s;for(let o=0;o<e-1;o++){s=[];for(let a=0;a<t;a++)if(a===0)for(let r of i)s.push(r);else{for(let r=0;r<i.length-1;r++)s[r+a]+=i[r];s.push(1)}i=s}return s}}function Va(e,n){let{impurities:t={},peakPicking:s,ranges:i={},identifyNMRSolvent:o=!0}=n,{frequency:a}=s,{solvent:r}=t,m=$(e,s);return o&&(m=Ua(m,{solvent:r,frequency:a,tolerance:1})),ye(e,m,{solvent:r,...{frequencyCluster:0,joinOverlapRanges:!1},...i})}function Ga(e,n){let{peakPicking:t,ranges:s}=n,i=$(e,t);return ye(e,i,s)}var Df={"\u2080":"0","\u2081":"1","\u2082":"2","\u2083":"3","\u2084":"4","\u2085":"5","\u2086":"6","\u2087":"7","\u2088":"8","\u2089":"9"};function Kt(e){return e.replaceAll(/[₀₁₂₃₄₅₆₇₈₉]/g,t=>Df[t])}var be={};for(let e of ds){let{names:n=[],ranges:t}=e,s=Kt(e.solvent).toLocaleLowerCase();be[s]||(be[s]={});let i=be[s],o=n.map(Kt);for(let a of o){i[a]||(i[a]=[]);let r=i[a];for(let{signals:m=[]}of t)for(let l of m){let{delta:c,assignment:g="",js:d=[],multiplicity:u=""}=l;r.push({shift:c,proton:g,coupling:d.length>0?d[0].coupling:0,multiplicity:u})}}}var Hf=["water"];function Ja(e,n={}){let{error:t=.025,solvent:s,frequency:i=400}=n,o=structuredClone(e),a=Of(s);if(!a)return o;for(let r=o.length-1;r>=0;r--){let m=o[r];xf({...m,width:m.width/i},a,t)&&(o[r].kind="impurity")}return o}function xf(e,n,t){let s=t+e.width;for(let i of Hf){let o=n[i];for(let a of o)if(Math.abs(a.shift-e.x)<s)return!0}return!1}function Of(e=""){if(!e)return null;let n=e.toLocaleLowerCase();return n==="(cd3)2so"&&(n="dmso"),n==="meod"&&(n="cd3od"),be[n]?be[n]:null}function $a(e,n){let{impurities:t={},peakPicking:s,ranges:i={},identifyImpurities:o=!1}=n,{frequency:a}=s,{solvent:r}=t,m=$(e,s);return o&&(m=Ja(m,{...t,frequency:a})),ye(e,m,{compile:!0,solvent:r,...i})}function Hh(e,n){let{from:t,to:s,sgOptions:i}=n.peakPicking,{fromIndex:o,toIndex:a}=Sf(e.x,{from:t,to:s}),r=i?.windowSize??7;if(a-o<=r)return n.logger?.info("Too small window for accurate multiplicity determination"),[{from:e.x[o],to:e.x[a],signals:[{delta:vf(e,{fromIndex:o,toIndex:a}).x,multiplicity:"",js:[]}]}];let{ranges:m={}}=n,{nucleus:l=""}=m;switch(l){case"1H":return $a(e,n);case"13C":return Va(e,n);default:return Ga(e,n)}}import{BaseRegression as Pf}from"ml-regression-base";import{SimpleLinearRegression as Ff}from"ml-regression-simple-linear";import{xyCheck as jf}from"ml-spectra-processing";function Ph(e,n){jf(e,{minLength:2});let{x:t,y:s}=e,{gyromagneticRatio:i,gradientPulseDuration:o,timeCorrection:a}=n,r=new Float64Array(t.length),m=new Float64Array(t.length);for(let p=0;p<t.length;p++)r[p]=Math.log(s[p]),m[p]=t[p]**2;let l=new Ff(m,r),{slope:c,intercept:g}=l.toJSON(),d=-c/a/(i*o)**2,u=Math.exp(g);return{regression:new Qt(d,u,n),coefficient:d,signalAbsenseDiffussion:u}}var Qt=class extends Pf{coefficient;signalAbsenseDiffussion;gyromagneticRatio;gradientPulseDuration;timeCorrection;constructor(n,t,s){let{gyromagneticRatio:i,gradientPulseDuration:o,timeCorrection:a}=s;super(),this.coefficient=n,this.signalAbsenseDiffussion=t,this.gyromagneticRatio=i,this.gradientPulseDuration=o,this.timeCorrection=a}_predict(n){return this.signalAbsenseDiffussion*Math.exp(-this.timeCorrection*this.coefficient*(n*this.gyromagneticRatio*this.gradientPulseDuration)**2)}};import{levenbergMarquardt as Mf}from"ml-levenberg-marquardt";import{BaseRegression as wf}from"ml-regression-base";import{xyCheck as Rf}from"ml-spectra-processing";var Af={damping:1.5,maxIterations:100,errorTolerance:1e-8};function Rh(e,n={}){Rf(e,{minLength:2});let{optimization:t={}}=n,{options:s={},shapeFunc:i=Nf}=t,{x:o,y:a}=e,r=o.length-1,m=o[r],l=a[r],c=[a[0]-a[0]*.5,0],g=[l+l*.5,m],d=[l,(c[1]+g[1])*.5],u=Mf(e,i,{initialValues:d,minValues:c,maxValues:g,...Af,...s}),[p,C]=u.parameterValues;return{relaxationT1:C,fullMagnetization:p,regression:new en(p,C)}}function Nf(e){let[n,t]=e;return s=>n*(1-2*Math.exp(-s/t))}var en=class extends wf{fullMagnetization;relaxationT1;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 kf}from"ml-regression-exponential";import{xyCheck as If}from"ml-spectra-processing";function Ih(e){If(e,{minLength:2});let{x:n,y:t}=e,s=new kf(n,t),{A:i,B:o}=s.toJSON();return{regression:s,rateConstant:i,initialConcentration:o}}import{optimizePeaks as Tf}from"ml-gsd";function Xh(e,n,t){let{frequency:s}=t,i=nt(n,{frequency:s}),o=Tf(e,i,t);return rt(o,{frequency:s,output:o})}function Wh(e,n={}){let{thresholdFactor:t=.2,frequency:s=600}=n,i=$(e,{frequency:s,direction:"both"});return fa(i,{thresholdFactor:t,minX:e.x[0],maxX:e.x.at(-1)})}import{isAnyArray as Gf}from"is-any-array";import*as ct from"ml-matrix-convolution";import*as ar from"ml-matrix-peaks-finder";import{simpleClustering as Jf}from"ml-simple-clustering";function _a(e,n={}){let{output:t=structuredClone(e)}=n;for(let s of t)"id"in s||(s.id=crypto.randomUUID());return t}import{levenbergMarquardt as Ef}from"ml-levenberg-marquardt";import{Gaussian2D as zf}from"ml-peak-shape-generator";var mt=[-1,-1,-1,0,0,1,1,1],tn=[-1,0,1,-1,1,-1,0,1],Bf=[-2,-2,-2,-2,-2,-1,-1,0,0,1,1,2,2,2,2,2],Xf=[-2,-1,0,1,2,-2,2,-2,2,-2,2,-2,-1,0,1,2];function Qa(e,n){let{nCols:t,absoluteData:s,originalData:i,minX:o,maxX:a,minY:r,maxY:m}=n,l=[];for(let c of e){let g=Math.round(c.x),d=Math.round(c.y),u=g+d*t,{index:p,isMax:C}=Ka(s,{xIndex:g,yIndex:d,nCols:t,shell:1});u=C?p:Ka(s,{xIndex:g,yIndex:d,nCols:t,shell:2}).index;let y=Lf(i,{nCols:t,index:u,minY:r,maxY:m,minX:o,maxX:a});l.push(y)}return l}function Ka(e,n){let{xIndex:t,yIndex:s,shell:i,nCols:o}=n,a=t+s*o,[r,m]=i>1?[Bf,Xf]:[mt,tn],l=!1;for(let c=0;c<r.length;c++){let g=t+r[c],d=s+m[c];if(e[g+d*o]>=e[a]){l=!0;let u=g+d*o;for(let p=0;p<tn.length;p++){let C=g+mt[p],y=d+tn[p];if(e[C+y*o]>e[u]){l=!1;break}}l&&(a=u)}}return{index:a,isMax:l}}function Lf(e,n){let{nCols:t,index:s,minY:i,maxY:o,minX:a,maxX:r}=n,m=e.length/t,l=(r-a)/(t-1),c=(o-i)/(m-1),g=s%t,d=(s-g)/t,u=1,p=1,C=Number.MIN_SAFE_INTEGER,y=new Array(mt.length+1),f=new Array(mt.length+1);for(let H=-1,S=0;H<2;H++)for(let P=-1;P<2;P++,f[S]=S++){let M=e[g+P+(d+H)*t];C<M&&(C=M),y[u+P+(p+H)*3]=M}for(let H=0;H<y.length;H++)y[H]/=C;let b=[u+1,p+1,1.5,1,1],h=[u-1,p-1,-1.5,.001,.001],D=[u,p,y[u+p*3],.2,.2],x=[1e-4,1e-4,.001,.001,.001],v=qf(l,c,3),O=Ef({x:f,y},v,{damping:1.5,maxIterations:100,errorTolerance:1e-8,initialValues:D,gradientDifference:x,maxValues:b,minValues:h}).parameterValues;return{x:O[0]+g-1,y:O[1]+d-1,z:O[2]*C}}function qf(e,n,t){let s=new zf;return i=>o=>{let a=i.length/5,r=0,m=o%t,l=(o-m)/t;for(let c=0;c<a;c++)s.fwhm={x:i[c+3*a],y:i[c+4*a]},r+=i[c+2*a]*s.fct((m-i[c])*e,(l-i[c+a])*n);return r}}function tr(e={}){let{sigma:n=1.4,xLength:t=9,yLength:s=9}=e,i=-40/er(0,0,n),o=(t-1)/2,a=(s-1)/2,r=[];for(let m=0;m<t;m++){let l=[];for(let c=0;c<s;c++)l.push(er(m-o,c-a,n)*i);r.push(l)}return r}var er=(e,n,t)=>{let s=-(e**2+n**2)/2/t**2;return-(1/Math.PI/t**4)*(1+s)*Math.exp(s)};function nr(e,n){let t=Number.NEGATIVE_INFINITY;for(let s=e.length-1;s>=0;s--)Math.abs(e[s].z)>t&&(t=Math.abs(e[s].z));t*=n;for(let s=e.length-1;s>=0;s--)Math.abs(e[s].z)<t&&e.splice(s,1);return e}function sr(e){let n=Zf(e),t=e.slice(),s;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 m=ir(t,n,r,-1,!0);m>=0&&(n[a][1]+=2,n[m][1]+=2)}}for(let a=t.length-1;a>=0;a--){let r=t[a];n[a][0]===0&&(s=Wf(t,n,r,!0),n[a][1]+=s)}let i=0;for(let a=t.length-1;a>=0;a--)n[a][0]!==0&&n[a][1]>2&&(i++,i+=Yf(t,n,t[a],n[a])),n[a][1]>=2&&n[a][0]===0&&i++;let o=new Array(i);i--;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[i--]=t[a]);return o}function Yf(e,n,t,s){let i=ir(e,n,t,-s[0],!0),o=0,a,r=null;if(i<0){let g=t.y.delta,d=t.x.delta;a={x:{nucleus:t.x.nucleus,resolution:t.x.resolution,delta:g},y:{nucleus:t.y.nucleus,resolution:t.y.resolution,delta:d},peaks:[{x:g,y:d,z:1,maxX:d,minX:d,maxY:g,minY:g}]},e.push(a),r=[-s[0],s[1]],n.push(r),o++}let m,l=!1,c=!1;for(let g=e.length-1;g>=0;g--)m=e[g],n[g][0]===0&&(Math.abs(m.x.delta-t.x.delta)<.05&&(l=!0),Math.abs(m.y.delta-t.y.delta)<.05&&(c=!0));if(!l){let g=t.y.delta,d=t.x.delta;a={x:{delta:g,nucleus:t.x.nucleus,resolution:t.x.resolution},y:{delta:d,nucleus:t.y.nucleus,resolution:t.y.resolution},peaks:[{x:d,y:d,z:1,maxX:d,minX:d,maxY:d,minY:d}]},e.push(a),r=[0,s[1]],n.push(r),o++}if(!c){let g=t.y.delta;a={x:{delta:g,nucleus:t.x.nucleus,resolution:t.x.resolution},y:{delta:g,nucleus:t.y.nucleus,resolution:t.y.resolution},peaks:[{x:g,y:g,z:1,maxX:g,minX:g,maxY:g,minY:g}]},e.push(a),r=[0,s[1]],n.push(r),o++}return o}function Wf(e,n,t,s){let i=0,o=t.x.delta*4,a=[],r=[],m;for(let l=e.length-1;l>=0;l--)m=e[l],n[l][0]!==0&&(Math.abs(m.x.delta-t.x.delta)<.05?(i++,s&&n[l][1]++,a.push(l),o+=m.x.delta):Math.abs(m.y.delta-t.y.delta)<.05&&(i++,s&&n[l][1]++,r.push(l),o+=m.y.delta));if(o/=a.length+r.length+4,a.length>0)for(let l=a.length-1;l>=0;l--)e[a[l]].x.delta=o;if(r.length>0)for(let l=r.length-1;l>=0;l--)e[r[l]].y.delta=o;return t.x.delta=o,t.y.delta=o,i}function ir(e,n,t,s,i){for(let o=e.length-1;o>=0;o--)if(n[o][0]===s&&Uf(t,e[o],i)<.05){if(i){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 Zf(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 s=(e[t].x.delta*2+e[t].y.delta)/3;e[t].x.delta=s,e[t].y.delta=s}else e[t].x.delta-e[t].y.delta>0?n[t][0]=1:n[t][0]=-1;return n}function Uf(e,n,t){return t?Math.hypot(e.x.delta-n.y.delta,e.y.delta-n.x.delta):Math.hypot(e.x.delta-n.x.delta,e.y.delta-n.y.delta)}function or(e,n){let{minX:t,maxX:s,minY:i,maxY:o,z:a}=e,r=n.width,m=a[0].length,l=a.length,c=(o-i)/(l-1),g=(s-t)/(m-1),d=r-l,u=Math.max(r-m,0);u%2&&u++,d%2&&d++;let p=u/2,C=d/2,y=[];for(let f=0;f<l+d;f++)y.push(new Float64Array(m+u));for(let f=0;f<l;f++)for(let b=0;b<m;b++)y[f+C].set(a[f],p);return{...e,z:y,minX:t-p*g,maxX:s+p*g,minY:i-C*c,maxY:o+C*c}}var $f=[[0,0,1,2,2,2,1,0,0],[0,1,4,7,7,7,4,1,0],[1,4,5,3,0,3,5,4,1],[2,7,3,-12,-23,-12,3,7,2],[2,7,0,-23,-40,-23,0,7,2],[2,7,3,-12,-23,-12,3,7,2],[1,4,5,3,0,3,5,4,1],[0,1,3,7,7,7,3,1,0],[0,0,1,2,2,2,1,0,0]];function rr(e,n){let{sizeToPad:t=14,realTopDetection:s=!0,nuclei:i=["1H","1H"],observedFrequencies:o,enhanceSymmetry:a=!1,clean:r=!0,maxPercentCutOff:m=.03,tolerances:l=[24,24],convolutionByFFT:c=!0,kernel:g}=n,{thresholdFactor:d=.5}=n;if(!Gf(o))throw new Error("observedFrequencies is mandatory");d=d===0?1:Math.abs(d);let u=e.z[0].length,p=e.z.length;p<t&&(e=or(e,{width:t}),u=e.z[0].length,p=e.z.length);let C=new Float64Array(u*p),y=new Float64Array(u*p);for(let x=0;x<p;x++){let v=e.z[x];for(let O=0;O<u;O++){let H=x*u+O;C[H]=Math.abs(v[O]),y[H]=v[O]}}let f=g?tr(g):$f,b=c?ct.fft(C,f,{rows:p,cols:u}):ct.direct(C,f,{rows:p,cols:u}),h=ar.findPeaks2DRegion(C,{originalData:y,filteredData:b,rows:p,cols:u,nStdDev:d});r&&(h=nr(h,m));let D=_f(_a(h),{nRows:p,nCols:u,minX:e.minX,maxX:e.maxX,minY:e.minY,maxY:e.maxY,absoluteData:C,originalData:y,tolerances:l,nuclei:i,observedFrequencies:o,realTopDetection:s});return a&&(D=sr(D)),D}function _f(e,n){let{nCols:t,nRows:s,absoluteData:i,originalData:o,observedFrequencies:a,tolerances:r,nuclei:m,realTopDetection:l,minY:c,maxY:g,minX:d,maxX:u}=n,[p,C]=m,[y,f]=r,[b,h]=a,D=(g-c)/(s-1),x=(u-d)/(t-1);if(l){let S=Qa(e,{nCols:t,absoluteData:i,originalData:o,minX:d,maxX:u,minY:c,maxY:g});for(let P=0;P<e.length;P++)Object.assign(e[P],S[P])}for(let S=e.length-1;S>=0;S--){let{x:P,y:M}=e[S];e[S].x=d+x*P,e[S].y=c+D*M,e[S].minX=d+x*e[S].minX,e[S].minY=c+D*e[S].minY,e[S].maxX=d+x*e[S].maxX,e[S].maxY=c+D*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)*b<y&&Math.abs(e[S].y-e[P].y)*h<f?v.push(1):v.push(0);let O=Jf(v),H=[];if(O)for(let S of O){let P={id:crypto.randomUUID(),x:{delta:0,nucleus:p,resolution:x},y:{delta:0,nucleus:C,resolution:D},peaks:[]},M=[],F=0;for(let w=0;w<S.length;w++)S[w]===1&&(M.push(e[w]),P.x.delta+=e[w].x*e[w].z,P.y.delta+=e[w].y*e[w].z,F+=e[w].z);P.x.delta/=F,P.y.delta/=F,P.peaks=M,H.push(P)}return H}function lr(e){let n=[];for(let t of e){let s=[Number.MAX_VALUE,0],i=[Number.MAX_VALUE,0];for(let o of t.peaks||[])o.minX<s[0]&&(s[0]=o.minX),o.maxX>s[1]&&(s[1]=o.maxX),o.minY<i[0]&&(i[0]=o.minY),o.maxY>i[1]&&(i[1]=o.maxY);n.push({id:crypto.randomUUID(),x:{from:s[0],to:s[1]},y:{from:i[0],to:i[1]},signals:[t]})}return n}function gt(e,n,t={}){let{z:s,minX:i,minY:o,maxX:a,maxY:r}=e,m=s.length,l=s[0].length,c=(r-o)/(m-1),g=(a-i)/(l-1),d={delta:c,min:o,size:m},u={delta:g,min:i,size:l},p=0,C=[];for(let f of n){let b=mr(f.x,u),h=mr(f.y,d),D=0;for(let v=h.fromIndex;v<=h.toIndex;v++){let O=s[v];for(let H=b.fromIndex;H<=b.toIndex;H++)D+=O[H]}let x=D*Math.abs(g*c);x>p?p=x:-x>p&&(p=-x),C.push({...f,absolute:x,integration:x})}let{maxIntegrationValue:y=100}=t;if(y!==0){let f=y/p;for(let b of C)b.integration*=f}return C}function mr(e,{min:n,delta:t,size:s}){let{from:i,to:o}=e,a=Math.round((i-n)/t),r=Math.round((o-n)/t);return{fromIndex:Math.max(0,Math.min(a,r)),toIndex:Math.min(s-1,Math.max(a,r))}}function cD(e,n){let t=rr(e,n),s=lr(t);return gt(e,s)}function uD(e,n){return gt(e,[n],{maxIntegrationValue:0})[0]}var pr={};yt(pr,{applyFilter:()=>ft,applyFilters:()=>Qf,deleteFilter:()=>t9,enableFilter:()=>e9,reapplyFilters:()=>je});function cr(e){let{x:n,re:t,im:s}=e||{x:[],re:[],im:[]};return{x:n.slice(),re:t.slice(),im:s?.slice()}}function dt(e,n){let t=e.filters.findIndex(s=>s.name===n);return e.filters.length===t+1}function ut(e,n){let t=e.filters.findIndex(s=>s.name===n.name);e.filters[t]={...e.filters[t],...n}}function gr(e){e.integrals.values=Oi(e.integrals.values,e,"current"),Fi(e,!0)}function dr(e){e.peaks.values=Si(e.peaks.values,e,{checkIsExisting:!1,shiftTarget:"current"})}function Kf(e){if(!e.originalData)throw new Error("Not original data available");e.data=cr(e.originalData);let{originalInfo:n}=e;n&&(e.info={...n})}function fr(e){dr(e),wi(e),gr(e)}function Qf(e,n=[],t={}){let{forceReapply:s=!1,filterIndex:i,logger:o}=t,a=!1;for(let r of n){let m=n9(e,r.name);if(m){let{once:l,reduce:c}=ce[r.name].reduce(m.value,r.value);l?(a||(a=!0),r.value=c,c!=null&&c!==void 0&&ut(e,r)):ur(e,r,{filterIndex:i})}else ur(e,r,{filterIndex:i})}if(s)je(e,{logger:o});else if(a)n.length===1&&dt(e,n[0].name)?ft(e,n[0],o):je(e,{logger:o});else for(let r of n)ft(e,r,o);fr(e)}function je(e,n={}){let{filters:t=e.filters,logger:s}=n;Kf(e);for(let i=0;i<t.length;i++){let o=e.filters[i];if(delete o.error,o.enabled)try{ft(e,o,s)}catch(a){e.filters[i]={...o,error:a.message}}}fr(e)}function e9(e,n){let{id:t,enabled:s,logger:i}=n;e.filters=e.filters.slice(0).map(o=>({...o,enabled:o.id===t?s??!o.enabled:o.enabled})),je(e,{logger:i})}function t9(e,n,t){let s=e.filters.find(i=>i.id===n);e.filters=e.filters.slice(0).filter(i=>i.id!==n),!(s&&!s.enabled)&&je(e,{logger:t})}function n9(e,n){return e.filters.find(t=>t.name===n)}function ur(e,n,t={}){let{filterIndex:s}=t,i=crypto.randomUUID(),o={...n,id:i,enabled:!0};typeof s=="number"&&s!==-1?e.filters=[...e.filters.slice(0,s+1),o,...e.filters.slice(s+1)]:e.filters.push(o)}function ft(e,n,t){let{name:s,value:i}=n,o=Date.now();ce[s].apply(e,i);let a=Date.now()-o;t?.debug(`Filter: ${s} takes ${a} ms`)}var Hr={};yt(Hr,{applyFilter:()=>pt,applyFilters:()=>o9,deleteFilter:()=>r9,enableFilter:()=>a9,reapplyFilters:()=>Me});function yr(e){let n={};if(s9(e))for(let t in e)Cr(n,t,e[t]);else for(let t in e)Cr(n,t,e[t]);return n}function s9(e){return"rr"in e}function Cr(e,n,t){if(t){let{z:s,...i}=t;e[n]={z:s.slice(),...i}}}function br(e){e.zones.values=na(e.zones.values,e,{checkIsExisting:!1,shiftTarget:"current"})}function i9(e){if(!e.originalData)throw new Error("Not original data available");e.data=yr(e.originalData);let{originalInfo:n}=e;n&&(e.info={...n})}function Dr(e){br(e)}function o9(e,n=[],t={}){let{forceReapply:s=!1,filterIndex:i,logger:o}=t,a=!1;for(let r of n){let m=e.filters.find(l=>l.name===r.name);if(m){let{once:l,reduce:c}=ee[r.name].reduce(m.value,r.value);r.value=c,l?(a||(a=!0),c!=null&&c!==void 0&&ut(e,r)):hr(e,r,{filterIndex:i})}else hr(e,r,{filterIndex:i})}if(s)Me(e,{logger:o});else if(a)n.length===1&&dt(e,n[0].name)?pt(e,n[0]):Me(e,{logger:o});else for(let r of n)pt(e,r,o);Dr(e)}function Me(e,n={}){let{filters:t=e.filters,logger:s}=n;i9(e);for(let i=0;i<t.length;i++){let o=e.filters[i];if(delete o.error,!!o.enabled)try{pt(e,o,s)}catch(a){e.filters[i]={...o,error:a.message}}}Dr(e)}function a9(e,n){let{enabled:t,id:s,logger:i}=n;e.filters=e.filters.slice(0).map(o=>({...o,enabled:o.id===s?t??!o.enabled:o.enabled})),Me(e,{logger:i})}function r9(e,n,t){let s=e.filters.find(i=>i.id===n);e.filters=e.filters.slice(0).filter(i=>i.id!==n),!(s&&!s.enabled)&&Me(e,{logger:t})}function hr(e,n,t={}){let{filterIndex:s}=t,i=crypto.randomUUID(),o={...n,id:i,enabled:!0};typeof s=="number"&&s!==-1?e.filters=[...e.filters.slice(0,s+1),o,...e.filters.slice(s+1)]:e.filters.push(o)}function pt(e,n,t){let{name:s,value:i}=n,o=Date.now();ee[s].apply(e,i);let a=Date.now()-o;t?.debug(`Filter: ${s} takes ${a} ms`)}export{ce as Filters1D,pr as Filters1DManager,ee as Filters2D,Hr as Filters2DManager,_ as MultiplicityPatterns,ji as RangeUtilities,$t as XYAutoPeaksPickingWindowSizeError,Rt as apodizationXReIm,z as apodize,kn as calculateRelativeFrequency,o5 as carbonImpurities,Et as checkIntegralKind,O6 as checkMultiplicity,ze as couplingACSPatterns,Mt as couplingPatterns,ne as createApodizationWindowData,vm as default1DApodization,Q as ensureValidSignalKind,so as fftDirectDimension,uo as fftIndirectDimension,ia as findMultiplet,fa as findPivot,Zp as get13CAssignments,Ye as get1DErrorFactor,Lp as get1HAssignments,Qo as get2DErrorFactor,FC as getAssignments,W4 as getBaselineAnchors,O4 as getBaselineZones,Di as getBaselineZonesByDietrich,ug as getColumnFrom,y5 as getDatabase,op as getFrequency,zt as getPeakDelta,Oe as getRelativeFrequency,ge as getShiftX,pa as isEmptyMolecule,o8 as isMolfileNotEmpty,xi as isRangeExists,ea as isZoneExists,Oi as mapIntegrals,Si as mapPeaks,Pi as mapRanges,na as mapZones,C8 as markSolventPeaks,p6 as matrixToBoxPlot,D6 as matrixToStocsy,x7 as normalizeNucleus,a7 as optimizeSignals,s5 as parseCT,L6 as peakToXY,ra as peaksToFID,aa as peaksToXY,Y as predict,Sp as predictSpectra,ds as protonImpurities,Be as rangeFromSignal,j8 as rangesToACS,w8 as rangesToTSV,I8 as rangesToXY,re as reimComplexBackwardLinearPrediction,P7 as resurrect,ot as signalJoinCouplings,em as signalKindLabelMapping,Ee as signalKindsToInclude,Ve as signalMultiplicityPattern,Nn as signals2DToZ,c7 as signalsJoin,C7 as signalsToFID,h7 as signalsToRanges,ke as signalsToXY,Mn as simulate1D,da as solventSuppression,ae as splitPatterns,j6 as translateMultiplet,Fi as updateIntegralsRelativeValues,wi as updateRanges,Mi as updateRangesRelativeValues,M7 as xBackwardLinearPrediction,Js as xForwardLinearPrediction,N7 as xreimMultipletAnalysis,li as xreimTrim,$ as xyAutoPeaksPicking,Hh as xyAutoRangesPicking,ks as xyBaselineCalculation,Ph as xyCalculateDiffussionCoefficient,Rh as xyCalculateT1,Wh as xyGetPivot,Ih as xyKineticFirstOrder,Xh as xyPeaksOptimization,Io as xyzAutoPhaseCorrection,rr as xyzAutoSignalsPicking,cD as xyzAutoZonesPicking,Ut as xyzPhaseCorrection,uD as xyzZoneIntegration,gt as xyzZonesIntegration};