nmr-processing 17.0.0 → 17.1.1

package/nmr-processing.cjs

@@ -1,3 +1,3 @@
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m=r.solve(ct.Matrix.from1DArray(l.length,1,l)).to1DArray(),{output:c=Float64Array.from(e)}=t;for(let g=0;g<s;g++){let d=0;for(let f=0;f<m.length;f++)d+=m[f]*c[o+1+g-f];c[o+g+2]=d}return{output:c,predicted:c.slice(o+2)}}function be(e,t){let{re:n,im:i}=e,{nbCoefficients:s,nbPoints:o,nbInputs:a=n.length}=t,r=Math.abs(o),l=o<0?r:0,m=2*Math.ceil((a+r+s)/2);if(n.length<m-l)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${n.length})`);let c=new Float64Array(2*m),g=n.length-m+l;for(let u=0;u<m-l;u++)c.set([n[g+u],i[g+u]],2*u);mn(c,{nbInputs:a*2,nbCoefficients:s,nbPoints:r*2,output:c});let d=new Float64Array(n.length+l),f=new Float64Array(l+i.length);o<0?(d.set(n),f.set(i)):(d.set(n.slice(0,n.length-o)),f.set(i.slice(0,i.length-o)));for(let u=0;u<2*r;u+=2)d[d.length-1-(u>>1)]=c[c.length-2-u],f[d.length-1-(u>>1)]=c[c.length-1-u];return{re:d,im:f}}function ye(e,t,n){let i=2*e,s=2*t;if(n===0){if(i<t)return 0;if(t<i&&i<s)return 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b=(0,xn.matrixMinMaxZ)(m),y=(0,xn.matrixMinMaxZ)(c),D={re:{...n,z:m,minZ:b.min,maxZ:b.max},im:{...i,z:c,minZ:y.min,maxZ:y.max}};if(u<0){let H=o[0].length,{minX:v,maxX:P}=n,O=(P-v)/(H-1);D.re.maxX=P+O*Math.abs(u)}Object.assign(e.data,D)}function Xs(e){return!!(e.info.isComplex&&e.info.isFid)}function Vm(e,t){return{once:!0,reduce:t}}var Ws={name:"blpDimension1",label:"Backward-LP Dimension 1",domainUpdateRules:_m,apply:$m,reduce:Vm,isApplicable:Xs};var Se=require("ml-spectra-processing");var Gm={updateXDomain:!0,updateYDomain:!0};function Km(e,t={}){if(!Ys(e))throw new Error("Backward linear prediction on dimension 2 is not applicable on this data");let{info:n,data:{re:i,im:s}}=e,o=i.z,a=s.z,r=o.length,l=o[0].length,{lpNumberOfCoefficients:m=[15,15],tdOff:c=[0,0]}=n,{nbCoefficients:g=m[1],nbPoints:d=c[1]/2,nbInputs:f=Math.floor(r-g-(d<0?0:d))}=t;if(d===0||g===0)return;let u=e.filters.find(v=>v.name==="blpDimension2");u&&(u.value={nbCoefficients:g,nbPoints:d,nbInputs:f});let p=d<0?-1*d:0,C=(0,Se.matrixCreateEmpty)({nbRows:r+p,nbColumns:l}),b=(0,Se.matrixCreateEmpty)({nbRows:r+p,nbColumns:l});for(let v=0;v<l;v++){let{re:P,im:O}=pe({re:z(o,v),im:z(a,v)},{nbInputs:f,nbPoints:d,nbCoefficients:g});B(C,P,v),B(b,O,v)}let y=(0,Se.matrixMinMaxZ)(C),D=(0,Se.matrixMinMaxZ)(b),H={re:{...i,z:C,minZ:y.min,maxZ:y.max},im:{...s,z:b,minZ:D.min,maxZ:D.max}};if(d<0){let{minY:v,maxY:P}=i,O=(P-v)/(r-1),h=P+O*p;H.re.maxY=h,H.im.maxY=h}Object.assign(e.data,H)}function Ys(e){let{isComplex:t,isFt:n,isFtDimensionOne:i}=e.info;return!!(t&&i&&!n)}function Qm(e,t){return{once:!0,reduce:t}}var Zs={name:"blpDimension2",label:"Backward-LP Dimension 2",domainUpdateRules:Gm,apply:Km,reduce:Qm,isApplicable:Ys};function Us(e,t){let{digitalFilterValue:n=0}=t,i=new Float64Array(e.re),s=new Float64Array(e.im),o=Math.floor(n),a=0;o+=0;let r=new Float64Array(i.length),l=new Float64Array(s.length);return r.set(i.slice(o)),r.set(i.slice(a,o),i.length-o),l.set(s.slice(o)),l.set(s.slice(a,o),s.length-o),{re:r,im:l}}var ec={updateXDomain:!1,updateYDomain:!1};function tc(e,t){if(!Js(e))throw new Error("Digital filter on dimension 1 is not applicable on this data");let{data:{re:n,im:i}}=e,s=n.z,o=i.z,a=s.length,r=[],l=[],{digitalFilterValue:m}=t;if(!(!m||m===0)){for(let c=0;c<a;c++){let{re:g,im:d}=Us({re:s[c],im:o[c]},{digitalFilterValue:m});r.push(g),l.push(d)}Object.assign(e.data.re,{z:r}),Object.assign(e.data.im,{z:l})}}function Js(e){return!!(e.info.isComplex&&e.info.isFid)}function nc(e,t){return{once:!0,reduce:t}}var _s={name:"digitalFilter2D",label:"Digital filter on Dimension 1",domainUpdateRules:ec,apply:tc,reduce:nc,isApplicable:Js};var Fn=require("ml-spectra-processing");var Sn=require("ml-matrix"),de=require("ml-spectra-processing");var vn=require("ml-spectra-processing");function $s(e,t={}){let{digitalFilterValue:n=0}=t,i=e.re.length,s=new Float64Array(e.re),o=new Float64Array(e.im),a=(0,vn.xMean)(e.re.slice(i*.75>>0,i-n)),r=(0,vn.xMean)(e.im.slice(i*.75>>0,i-n));for(let l=n;l<i-n;l++)s[l]-=a,o[l]-=r;return{re:s,im:o}}function Pn(e,t={}){let{re:n,im:i}=e,s=n.length,o=n[0].length,{reverse:a,digitalFilterValue:r=0}=t,l=new Sn.Matrix(s,o),m=new Sn.Matrix(s,o),{phaseCorrection:c={}}=t,{ph0:g,ph1:d,mode:f="no"}=c;for(let u=0;u<s;u++){let p={re:n[u],im:a?(0,de.xMultiply)(i[u],-1):i[u]};Object.assign(p,$s(p,{digitalFilterValue:r})),Object.assign(p,(0,de.reimFFT)(p,{applyZeroShift:!0}));let C=r*Math.PI*2;C>0&&Object.assign(p,(0,de.reimPhaseCorrection)(p,0,-C,{reverse:!0})),f==="pk"&&g!==void 0&&d!==void 0&&Object.assign(p,(0,de.reimPhaseCorrection)(p,g*Math.PI/180,d*Math.PI/180,{reverse:!0})),l.setRow(u,p.re),m.setRow(u,p.im)}return{re:l,im:m}}var K=require("ml-spectra-processing");function Vs(e){let{re:{z:t},im:{z:n}}=e,i=[],s=[];for(let o=0;o<t.length;o+=2){let a=t[o],r=n[o],l=t[o+1],m=n[o+1];i.push((0,K.xSubtract)((0,K.xMultiply)(m,-1),r)),i.push((0,K.xSubtract)(l,a)),s.push((0,K.xAdd)(l,a)),s.push((0,K.xSubtract)(m,r))}return{re:i,im:s}}var ic={updateXDomain:!0,updateYDomain:!0};function sc(e,t){if(!Gs(e))throw new Error("fft dimension 1 not applicable on this data");let{data:n,info:i}=e,{digitalFilter:s=0,reverse:o=[!1,!1]}=i,a=i.acquisitionScheme.toLowerCase();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 r=a==="echo-antiecho"?Vs(n):{re:n.re.z,im:n.im.z},l=Pn(r,{acquisitionScheme:a,...t,reverse:o[0],digitalFilterValue:s});e.data.re.z=l.re.to2DArray().map(Fn.xEnsureFloat64),e.data.im.z=l.im.to2DArray().map(Fn.xEnsureFloat64);let{isFid:m,...c}=i;e.info={...c,isFid:!1,isFtDimensionOne:!0}}function Gs(e){return!!(e.info.isComplex&&e.info.isFid)}function oc(e,t){return{once:!0,reduce:t}}var Ks={name:"fftDimension1",label:"FFT Dimension 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Yn(e,t={}){let{lineWidth:n=1,frequency:i=400,from:s=0,to:o=10,nbPoints:a=1024,shape:r={kind:"gaussian"}}=t,l=te(e),m=n/i,c=ie(l,t);return(0,da.generateSpectrum)(c,{generator:{from:s,to:o,nbPoints:a},peakOptions:{shape:r,width:m}})}var ua=require("ml-hclust"),Ca=require("ml-matrix");function se(e,t={}){let n=te(e),{chemicalShifts:i,couplingConstants:s,connectivity:o}=n,{frequency:a=400,maxClusterSize:r=8}=t,l=v0(i,s,a),m=(0,ua.agnes)(l,{method:"single",isDistanceMatrix:!0}),c=[],g=i.length;Zn(m,c,{maxClusterSize:r,force:!1,nSpins:g,connectivity:o});let d=S0(c,r),f=d.length,u=new Array(f);for(let p=0;p<f;p++){u[p]=[];for(let C=0;C<g;C++){let b=d[p][C];b!==0&&u[p].push(b<0?-(C+1):C)}}return u}function Zn(e,t,n){let{maxClusterSize:i,force:s,nSpins:o,connectivity:a}=n;if(!s&&e.size<=i)t.push(fa(e.indices(),o));else for(let r of e.children)if(r.size<=i){let l=fa(r.indices(),o),m=0;for(let c=0;c<o;c++)if(l[c]===1){for(let 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Q0(e){let{molecule:t,predictedSignals:n,options:i,atomType:s}=e;if(n)return n;let{spectra:o}=await $(t,{predictOptions:i});return o[s==="C"?"carbon":"proton"]?.joinedSignals||[]}var Gn=require("@lukeed/uuid");function wa(e=[]){let t=JSON.parse(JSON.stringify(e)),n=[];for(let i of t){if(!("info"in i))throw new Error("each spectrum should contain info properties with nucleus information");let{info:s,id:o}=i;if(oe(i)){let a=Et(i.ranges);n.push({id:o,info:s,ranges:a})}else{let a=Et(i.zones);n.push({id:o,info:s,zones:a})}}return n}function eg(e){for(let t of e){if(!t.id)throw new Error("A range/zone has not an ID");for(let n of t.signals||[])if(!n.id)throw new Error("A signal has not an ID")}}function Et(e){for(let t of e){t.id||(t.id=(0,Gn.v4)());for(let n of t.signals||[])n.id||(n.id=(0,Gn.v4)())}return eg(e),e}var ka=require("nmr-correlation");function Aa(e=[]){let t=JSON.parse(JSON.stringify(e)),n=[];for(let i of t){let{id:s,info:o}=i;if(oe(i)){let a=tg({id:s,info:o,ranges:i.ranges});n.push({id:s,info:o,ranges:{values:a}})}else n.push({id:s,info:o,zones:{values:i.zones}})}return n}function tg(e){if(e.info.nucleus!=="1H")return e.ranges;let t=e.ranges.reduce((n,i)=>i.integration?n+i.integration:n,0);for(let n of e.ranges)if(n.integration&&(n.integration*=100/t,n.signals)){let i=n.signals.reduce((s,o)=>o.integration?s+o.integration:s,0);for(let s of n.signals)s.integration?s.integration*=n.integration/i:s.integration=n.integration}return e.ranges}function Ia(e,t){let{H:n=[]}=e,i=0;for(let s of n){let o=t[s];i+=Number(o.link[0].signal.integration)}return i}function Ta(e,t={}){let{tolerance:n={C:.25,H:.05}}=t,i=Aa(e),o=(0,ka.buildCorrelationData)(i,{tolerance:n}).values.map(r=>({...r,integration:0})),a={};for(let r of o){if(r.pseudo)continue;let{id:l,atomType:m}=r;a[m]||(a[m]={}),a[m][l]=r,m==="H"?a[m][l].integration=r.link[0].signal.integration:a[m][l].integration=Ia(r.attachment,o)}return{targets:a,correlations:o}}function ng(e,t=[]){let n=ig(e),{hasHSQC:i,types:s}=n;if(t.length>0)return{assignmentOrder:t,experimentTypes:n};let o=[];return i?o.push(["C"],["H"]):o.push(s.filter(a=>a==="H"||a==="C")),{assignmentOrder:o,experimentTypes:n}}var Ea=ng;function ig(e){let t=new Set;for(let n of e)for(let i of n.link){let s=i.experimentType;s==="1d"&&(s=i.atomType[0].toUpperCase()),t.add(s)}return{types:Array.from(t),hasProton:t.has("H"),hasCarbon:t.has("C"),hasHSQC:t.has("hsqc")}}async function sg(e,t={}){let{restrictionByCS:n={},justAssign:i,minScore:s=.01,maxSolutions:o=10,nbAllowedUnAssigned:a,timeout:r=6e3,predictionOptions:l={},predictions:m={},correlation:c={}}=t,{tolerance:g={H:.2,C:1},useChemicalShiftScore:d=!1,chemicalShiftRestriction:f=!0}=n,u=e.molecule;if(!u)throw new Error("It is needed a molecule to assign");u.addImplicitHydrogens(),(0,za.ensureHeterotopicChiralBonds)(u);let p=wa(e.spectra),{targets:C,correlations:b}=Ta(p,c),{assignmentOrder:y}=Ea(b,i);return await ja({restrictionByCS:{tolerance:g,useChemicalShiftScore:d,chemicalShiftRestriction:f},spectra:p,molecule:u,timeout:r,minScore:s,maxSolutions:o,assignmentOrder:y,nbAllowedUnAssigned:a,correlations:b,targets:C,predictionOptions:l,predictions:m})}var og={cdcl3:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"ds",shift:7.26}],h2o:[{proton:"H2O",coupling:0,multiplicity:"bs",shift:1.56}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.1}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.17}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.1}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.36}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.28}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.19},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.22}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.98},{proton:"OHc",coupling:0,multiplicity:"s",shift:5.01},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.27},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.43}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.26}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.43}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.73}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.3}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.21},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.48}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.65},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.57},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.39}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.4},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.55}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.09},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.02},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.94}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.02},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.96},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.88}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.62}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.71}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.25},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.72},{proton:"OH",coupling:5,multiplicity:"s,t",shift:1.32}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.05},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.12},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.26}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.14},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.46},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.06}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.76}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.86},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.26}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.26}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.65}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.49},{proton:"OH",coupling:0,multiplicity:"s",shift:1.09}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.33}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:7},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.22},{proton:"CH",coupling:6,multiplicity:"sep",shift:4.04}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.62},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.29},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.68}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.07}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.85},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.76}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.36},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.17},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.25}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.03},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.53}]},"(cd3)2co":{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:2.05}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:2.84}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.09}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.05}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.36}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.18}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.13},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.13}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.96},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.22},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.41}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.02}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.43}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.87}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.63}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.11},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.41}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.56},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.47},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.28}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.46}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.83}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.96},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.94},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.78}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.52}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.59}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.57},{proton:"OH",coupling:5,multiplicity:"s,t",shift:3.39}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.05},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.2}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.45},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.96}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.28}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.87},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.29}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.28}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.59}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.31},{proton:"OH",coupling:0,multiplicity:"s",shift:3.12}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.43}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.1},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.9}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.58},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.35},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.76}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.13}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.79},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.63}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.32},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.5},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.5}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.45}]},dmso:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"quint",shift:2.5}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:3.33}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.91}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.09}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.07}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.37}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.11},{proton:"OHc",coupling:0,multiplicity:"s",shift:4.19}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.11},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.08}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.87},{proton:"OHc",coupling:0,multiplicity:"s",shift:6.65},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.18},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.36}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.32}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.4}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.9}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.76}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.09},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.38}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.51},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.38},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.24}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.24},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.43}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.96},{proton:"NCH3",coupl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ft:3.41}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.92},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.36}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.24}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.4}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.07}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.94}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.86},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.23}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:.95},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.67}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.53},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:6.66},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:6.98}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.29}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.4},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.57}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.11},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.02},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.13}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.4}]},cd3cn:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:1.94}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:2.13}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.08}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.37}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.16},{proton:"OHc",coupling:0,multiplicity:"s",shift:2.18}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.14},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.13}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.97},{proton:"OHc",coupling:0,multiplicity:"s",shift:5.2},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.22},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.39}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.58}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.44}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.81}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.44}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.42}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.53},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.45},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.29}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.45}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.96},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.83}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.92},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.89},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.77}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.5}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.6}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.54},{proton:"OH",coupling:5,multiplicity:"s,t",shift:2.47}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.06},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.2}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.06},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.43},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.96}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.51}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.86},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.27}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.28}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.57}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"OH",coupling:0,multiplicity:"s",shift:2.16}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.31}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.87},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.09},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.87}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.57},{proton:"CH(3)",coupling:0,multiplicity:"m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ri(e,t){(0,Zt.xyObjectCheck)(e,{minLength:1});let{minX:n,maxX:i,thresholdFactor:s=.2}=t,{minY:o,maxY:a}=(0,Zt.xyObjectMinMaxValues)(e),r=Wg(o,a)*s,l=e[0],m=Number.MAX_SAFE_INTEGER;for(let c of e)if(Math.abs(c.y)>=r){let g=Math.min(c.x-n,i-c.x);g<m&&(m=g,l=c)}return l}function Wg(e,t){return Math.max(Math.abs(e),Math.abs(t))}function li(e){return e.getAllAtoms()<1}var ur=require("openchemlib/full");function Yg(e){return e?.match(/V[23]0/)?!li(ur.Molecule.fromMolfile(e)):!1}var Sr=require("@lukeed/uuid");var gi=require("@lukeed/uuid"),Hr=require("ml-spectra-processing");var Cr=require("@lukeed/uuid");function pr(e){e.sort((t,n)=>t.from-n.from);for(let t=0;t<e.length-1;t++){let n=e[t],i=e[t+1];n.to>i.from&&(n.id=(0,Cr.v4)(),n.to=Math.max(i.to,n.to),n.signals&&i.signals&&(n.signals=n.signals.concat(i.signals)),n.integration!==void 0&&(n.integration+=i.integration||0),e.splice(t+1,1),t--)}return e}var Ut=["s","d","t","q","quint","h","sept","o","n"],Zg=2.5,Ug=1,Jg={jAxis:"x",intensity:"intensity"};function _g(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 Jt={compilePattern:(e,t={})=>{let{jAxisKey:n=Jg,symRatio:i=2.5}=t,s=ed(e,{...t,symRatio:i,maxError:Zg,iteration:1,jAxisKey:n});if(s.multiplicity="m",s.asymmetric=!0,_g(s),s.symRank>=.95&&s.peaksComp.length<32){s.asymmetric=!1;let o,a,r,l=1,m=[];for(let c=0;c<9;c++){let g=td(s,c),d=!1;if(g.length===1&&c===0)d=!0;else if(g.length<=1)continue;let f=Qg(g);a=2**c;let u=null,p=1;for(;!d&&(u=Kg(f,a))!==null&&p<400;){let C=new Array(u.length);l=1;for(let H=0;H<u.length;H++){C[H]=new Array(u[H]);for(let v=0;v<u[H];v++)C[H][v]=l++}m=[];let b=1;m.push(g[1].x-g[0].x),o=g[0].x,C[0].splice(0,1),C[1].splice(0,1),l=1;let y=2;for(r=2**c-1;m.length<c&&y<r&&l<g.length;){for(p+=1,b++;l<g.length&&C[l].length===0;)l++;if(l<g.length){m.push(g[l].x-g[0].x),C[l].splice(0,1),y++;for(let H=2;H<=b;H++){let v=0;for(let P=0;P<H;P++)v+=m[P];for(let P=1;P<C.length;P++)if(Math.abs(g[P].x-(o+v))<.25){C[P].splice(0,1),y++;break}}}}let D=Gg(m);d=!0;for(let H=0;H<D.length;H++)D[H].intensity!==u[H]&&(d=!1)}d&&$g(s,m)}}for(let o of s.peaksComp)o.x/=s.observe,o.width*=s.observe;return s}};function $g(e,t){let n=e.peaksComp,i=n.length;e.startX=n[0].x/e.observe-n[0].width,e.stopX=n[i-1].x/e.observe+n[i-1].width,e.integralData.from=n[0].x/e.observe-n[0].width*3,e.integralData.to=n[i-1].x/e.observe+n[i-1].width*3,e.maskPattern=e.mask2,e.multiplicity=Vg(e,t),e.pattern=e.multiplicity}function Vg(e,t){let i="",s=1,o=[];if(t&&t.length>0){t.sort((r,l)=>l-r);for(let r=0;r<t.length-1;r++)Math.abs(t[r]-t[r+1])<.05?s++:(o.push({coupling:Math.abs(t[r]),multiplicity:Ut[s]}),i+=Ut[s],s=1);let a=t.length-1;o.push({coupling:Math.abs(t[a]),multiplicity:Ut[s]}),i+=Ut[s],e.nmrJs=o}else i="s",Math.abs(e.startX-e.stopX)*e.observe>16&&(i="br s");return i}function Gg(e){let n=[{x:0,intensity:2**e.length}];for(let i of e)for(let s=n.length-1;s>=0;s--)n.push({x:n[s].x+i/2,intensity:n[s].intensity/2}),n[s].x=n[s].x-i/2,n[s].intensity=n[s].intensity/2;n.sort((i,s)=>i.x-s.x);for(let i=n.length-2;i>=0;i--)Math.abs(n[i].x-n[i+1].x)<.1&&(n[i].intensity+=n[i+1].intensity,n.splice(i+1,1));return n}function Kg(e,t){let n=Math.ceil(e.values.length*.5),i=e.values.length,s=0,o;for(;s!==t;){for(o=!1;!o;)if(o=!0,e.currentIndex[e.active]++,e.currentIndex[e.active]>=e.values[e.active].length){if(e.active+1===n)return null;e.currentIndex[e.active]=0,o=!1,e.active++}else e.active=0;s=0;for(let a=0;a<n;a++)s+=e.values[a][e.currentIndex[a]]*2;e.values.length%2!==0&&(s-=e.values[n-1][e.currentIndex[n-1]])}if(s===t){let a=new Array(i);for(let r=0;r<n;r++)a[r]=e.values[r][e.currentIndex[r]],a[i-r-1]=e.values[r][e.currentIndex[r]];return a}return null}function Qg(e){let t=new Array(e.length),n=new Array(e.length),i,s;t[0]=[1],t[e.length-1]=[1],n[0]=-1,n[e.length-1]=0;for(let o=1;o<e.length-1;o++){i=Math.round(e[o].intensity*.85),s=Math.round(e[o].intensity*1.15),t[o]=[];for(let a=i;a<=s;a++)t[o].push(a);n[o]=0}return{values:t,currentIndex:n,active:0}}function ed(e,t){let n=mi(e,t);if(!n.peaksComp)throw new Error("internal peaksComp was not created");let i=n.peaksComp,s=n.mask,o=e.delta;e.delta=(e.peaks[0].x+e.peaks[e.peaks.length-1].x)/2;let a=mi(e,t);if(!a.peaksComp)throw new Error("internal peaksComp was not created");return a.peaksComp.length>i.length?a:(e.delta=o,e.peaksComp=i,e.mask=s,n)}function mi(e,t){let{symRatio:n,iteration:i,jAxisKey:{jAxis:s,intensity:o}}=t,a=JSON.parse(JSON.stringify(e)),r,l,m,c,g,d=new Array(a.peaks.length);for(let h=0;h<d.length;h++){let x=a.peaks[h];d[h]={x:x[s]*a.observe,intensity:x[o],width:x.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 f=d.length,u=new Array(f);a.mask=u;let p=0,C=d.length-1,b=a.delta*a.observe,y=[(d[0].x+d[f-1].x)/2,1],D=Math.min(br(Math.abs(b-y[0])),t.maxError),H=0;for(let h=0;h<f;h++)u[h]=!0,H+=d[h].intensity;for(;p<=C;){if(u[p]=!0,u[C]=!0,p===C)f>2&&Math.abs(d[p].x-b)>D&&(u[p]=!1);else if(r=Math.max(d[p].intensity,d[C].intensity),l=Math.min(d[p].intensity,d[C].intensity),c=r/l,c>n)d[p].intensity===l?(u[p]=!1,C++):(u[C]=!1,p--);else{let h=Math.abs(d[p].x-b),x=Math.abs(d[C].x-b);Math.abs(h-x)<D?(m=Math.min(d[p].intensity,d[C].intensity),g=Math.min(d[p].width,d[C].width),d[p].intensity=m,d[C].intensity=m,d[p].width=g,d[C].width=g,y=[y[0]+(d[C].x+d[p].x)/2,y[1]+1]):Math.max(h,x)===x?(u[C]=!1,p--):(u[p]=!1,C++)}if(p++,C--,i===1&&(b=yr(d,u),isNaN(b)))return a.symRank=0,a;D=br(Math.abs(b-y[0]/y[1]))}for(let h=f-1;h>=0;h--)u[h]===!1&&d.splice(h,1);if(b=yr(d),isNaN(b))return a.symRank=0,a;a.delta=b/a.observe;let v=0,P=0;if(d.length>1){for(let h=Math.ceil(d.length/2)-1;h>=0;h--)v+=(3+Math.min(Math.abs(d[h].x-b),Math.abs(d[d.length-1-h].x-b)))/(3+Math.max(Math.abs(d[h].x-b),Math.abs(d[d.length-1-h].x-b)))*d[h].intensity,P+=d[h].intensity;v/=P}else d.length===1&&(v=1);let O=0;for(let h of d)O+=h.intensity;if(v-=(H-O)/H*.12,v>.8&&v<.97&&i<2)return mi(a,{...t,maxError:Ug,iteration:2});if(d.length>1){let h;for(let x=Math.ceil(d.length/2)-1;x>=0;x--)h=(d[x].x-d[d.length-1-x].x)/2,d[x].x=b+h,d[d.length-1-x].x=b-h}return a.symRank=v,a}function br(e){let t=e*2.5;return t<.75&&(t=.75),t>3&&(t=3),t}function td(e,t){let n=JSON.parse(JSON.stringify(e.peaksComp)),i=0,s=0;for(let a of n)i+=a.intensity;i=2**t/i,e.mask2=e.mask.slice();let o=e.mask2.length-1;for(let a=n.length-1;a>=0;a--){for(n[a].intensity*=i;o>=0&&!e.mask2[o];)o--;n[a].intensity<.75?(n.splice(a,1),e.mask2[o]=!1):s+=n[a].intensity,o--}s=2**t/s;for(let a=n.length-1;a>=0;a--)n[a].intensity*=s;return n}function yr(e,t=[]){let n=0,i=0,s;if(t.length>0)for(let o=0;o<e.length;o++)t[o]&&(s=hr(e[o]),n+=s,i+=s*e[o].x);else for(let o of e)s=hr(o),n+=s,i+=s*o.x;return i/n}function hr(e){return Math.abs(e.intensity*e.width*1.57)}function nd(e){if(!e.mask)throw new Error("Internal Error, mask was not added");if(!e.mask2)throw new Error("Internal Error, mask2 was not added");if(!e.maskPattern)throw new Error("Internal Error, maskPattern was not added")}var Dr=(e,t,n)=>({id:(0,gi.v4)(),delta:NaN,nbPeaks:1,kind:"signal",startX:e.x-e.width/t,stopX:e.x+e.width/t,observe:t,nucleus:n,integralData:{from:e.x-e.width*3/t,to:e.x+e.width*3/t,value:0},peaks:[{x:e.x,intensity:e.y,width:e.width}]});function Or(e,t,n={}){let{symRatio:i=1.5,integrationSum:s=100,joinOverlapRanges:o=!0,clean:a=.4,compile:r=!0,integralType:l="sum",frequency:m=400,frequencyCluster:c=16,keepPeaks:g=!1,nucleus:d="1H"}=n,f={integrationSum:s,integralType:l,frequencyCluster:c,frequency:m,nucleus:d};if(t.length===0)return[];e.x[0]>e.x[1]&&(e.x=e.x.reverse(),e.y=e.y.reverse());let u=Ge(e,t,f);if(a)for(let C=0;C<u.length;C++)Math.abs(u[C].integralData.value)<a&&u.splice(C,1);if(r){let C,b;for(let y=0;y<u.length;y++){u[y]=Jt.compilePattern(u[y],{symRatio:i});let D=u[y];if(D.maskPattern&&D.multiplicity!=="m"&&D.multiplicity!==""){nd(D),C=0,b=0;let H=[];for(let v=D.maskPattern.length-1;v>=0;v--)if(b+=ci(D.peaks[v],m),!D.maskPattern[v]){let P=D.peaks.splice(v,1)[0];H.push({x:P.x,y:P.intensity,width:P.width}),D.mask.splice(v,1),D.mask2.splice(v,1),D.maskPattern.splice(v,1),D.nbPeaks--,C+=ci(P,m)}if(H.length>0){C=C*D.integralData.value/b,D.integralData.value-=C;let v=[];for(let O=H.length-1;O>=0;O--)v.push(H[O]);f.integrationSum=Math.abs(C);let P=Ge(e,v,f);for(let O of P)u.push(O)}}}xr(u,s)}if(u.sort((C,b)=>b.delta-C.delta),a)for(let C=u.length-1;C>=0;C--)Math.abs(u[C].integralData.value)<a&&u.splice(C,1);let p=[];for(let C=0;C<u.length;C++){let b=u[C],y={id:(0,gi.v4)(),from:b.integralData.from,to:b.integralData.to,integration:b.integralData.value},D={delta:b.delta,kind:b.kind||"signal",multiplicity:b.multiplicity};g&&(D.peaks=b.peaks.map(H=>{let v={y:H.intensity,...H};return delete v.intensity,v})),b.nmrJs&&(D.js=b.nmrJs),y.signals=[D],p[C]=y}return o&&(p=pr(p)),p}function Ge(e,t,n={}){let{frequencyCluster:i=16,integrationSum:s=100,integralType:o="sum",frequency:a=400,nucleus:r="1H"}=n,l=Dr(t[0],a,r),m,c=[],g={x:Number.MIN_SAFE_INTEGER},d=i/a;for(let f of t){if(Math.abs(f.x-g.x)>d)l=Dr(f,a,r),f.kind&&(l.kind=f.kind),c.push(l);else{let u=f.x+f.width/a;l.stopX=Math.max(l.stopX,u),l.startX=Math.min(l.startX,u),l.nbPeaks++,l.peaks.push({x:f.x,intensity:f.y,width:f.width}),l.integralData.from=Math.min(l.integralData.from,f.x-f.width*3/a),l.integralData.to=Math.max(l.integralData.to,f.x+f.width*3/a),f.kind&&(l.kind=f.kind)}g=f}for(let f of c){m=f.peaks;let u=f.integralData,p=0,C=0;for(let b of m){let y=ci(b,a);p+=b.x*y,C+=y}f.delta=p/C,o==="sum"?u.value=(0,Hr.xyIntegration)(e,{from:u.from,to:u.to}):u.value=C}return s>0&&xr(c,s),c}function ci(e,t){return Math.abs(e.intensity*e.width/t*1.57)}function xr(e,t){let n=0,i=0;for(let s of e)i+=Math.abs(Math.round(s.integralData.value));if(i!==t){n=t/i;for(let s of e)s.integralData.value*=n}}function id(e,t,n={}){let{frequency:i=400}=n,s=Et(Yt(e)),o=[];for(let l of s){let m=l.id;for(let c of l.signals||[]){let g=c.id;for(let d of c.peaks||[])o.push({...d,rangeID:m,signalID:g})}}let a=ai(o,t,{markSolventPeaks:!0}),r=sd(a);for(let l of s)if(l.signals)for(let m of l.signals){if(!r.includes(m.id))continue;let c=[],g=[];for(let C of a)if(C.signalID===m.id){let{signalID:b,rangeID:y,...D}=C;C.kind==="solvent"?g.push(D):c.push(D)}let d=c.length>0?Ge({x:[],y:[]},c,{integralType:"peak",frequency:i}):[];g.sort((C,b)=>C.x-b.x);let f=g[0].x,u=g[g.length-1].x,p=Ge({x:[],y:[]},g,{integralType:"peak",frequencyCluster:(u-f)*i,frequency:i});l.signals=[...vr(d),...vr(p),...l.signals.filter(C=>C.id!==m.id)]}return s}function sd(e){let t=new Set;for(let n of e)n.kind==="solvent"&&t.add(n.signalID);return Array.from(t)}function vr(e){let t=[];for(let n of e){let i={id:(0,Sr.v4)(),delta:n.delta,kind:n.kind||"signal",multiplicity:n.multiplicity,integration:n.integralData.value};i.peaks=n.peaks.map(s=>{let o={y:s.intensity,...s};return delete o.intensity,o}),i.js=n.nmrJs||[],t.push(i)}return t}var jr=require("is-any-array"),L=T(require("numeral"));var Mr=require("ml-spectra-processing");function Pr(e,t){let n=e.reduce((i,s)=>{if(isNaN(Z[s]))throw new Error(`pattern ${s} is not in ${Object.keys(Z).join(" ")}`);return i+Z[s]},0);if(!ft[n])throw new Error(`The joined pattern from ${e.join(",")} doesn't exist`);return t?.acsFormat?qe[n]:ft[n]}var di=(e,t)=>e.localeCompare(t),od=(e,t)=>di(e.diaIDs.sort(di).join(" "),t.diaIDs.sort(di).join(" ")),Nr=(e,t,n)=>Math.abs(e.coupling-t.coupling)<n,ad=(e,t,n)=>od(e,t)===0&&Nr(e,t,n);function Ke(e,t={}){let{tolerance:n=.05,ignoreDiaIDs:i=!1,acsFormat:s=!1}=t;return!e.js||e.js.length<2?e:i?(ld(e),Fr(e,Nr,{tolerance:n,acsFormat:s})):(rd(e),Fr(e,ad,{tolerance:n,acsFormat:s}))}function Fr(e,t,n){let{tolerance:i,acsFormat:s}=n;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];t(o[o.length-1],l,i)?o.push(l):(o=[l],a.push(o))}e.js=[];for(let r of a){let l="";try{l=Pr(r.filter(p=>p.multiplicity).map(p=>p.multiplicity),{acsFormat:s})}catch{e.js.push(...r);continue}let m=(0,Mr.xSum)(r.map(p=>p.coupling))/r.length,c=_t(r.filter(p=>p.atoms).map(p=>p.atoms).flat()),g=_t(r.filter(p=>p.assignment).map(p=>p.assignment).flat()).join(" "),d=_t(r.filter(p=>p.diaIDs).map(p=>p.diaIDs).flat()),f=_t(r.map(p=>p.pathLength)),u={coupling:m,multiplicity:l};d.length===1&&(u.diaIDs=d),f.length===1&&f[0]&&(u.pathLength=f[0]),g.length>0&&(u.assignment=g),c.length>0&&(u.atoms=c),e.js.push(u)}return e}function _t(e){let t=new Set;for(let n of e)t.add(n);return Array.from(t)}function rd(e){if(!e.js)throw new Error("there is not js");for(let t of e.js)if(!t.diaIDs)throw new Error("there is not diaIDs")}function ld(e){if(!e.js)throw new Error("there is not js")}var md={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 cd(e,t={}){t.nucleus||(t.nucleus="1H");let n=t.nucleus.toLowerCase().replace(/[0-9]/g,"");t={...md[n],ascending:!1,format:"IMJA",...t},e=JSON.parse(JSON.stringify(e)),t.ascending===!0&&e.sort((o,a)=>{let r=Math.min(o.from,o.to),l=Math.min(a.from,a.to);return r-l});let s=gd(e,t);return s.length>0&&(s+="."),s}function gd(e,t){let n=dd(t);n.length===0&&(n="\u03B4 ");let i=[];for(let s of e)wr(s.kind,t.filter)||fd(s,i,t);return i.length>0?n+i.join(", "):""}function dd(e){let t=[],n=`${bd(e.nucleus)} NMR`;return e.solvent&&t.push(pd(e.solvent)),e.observedFrequency&&t.push(`${(0,L.default)(e.observedFrequency*1).format("0")} MHz`),t.length>0?n+=` (${t.join(", ")}): \u03B4 `:n+=": \u03B4 ",n}function fd(e,t,n){let 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i=n.diaIDs[0];t[i]?(t[i].nbAtoms+=n.nbAtoms,t[i].atoms.push(...n.atoms)):t[i]=structuredClone(n)}return mt(Object.values(t))}async function $i(e,t){let{minLength:n=2,maxLength:i=3,joinDistance:s}=t;return he(e,{...t,from:"H",to:"C",minLength:n,maxLength:i,joinDistance:s})}async function Gi(e,t){let{minLength:n=1,maxLength:i=1,joinDistance:s}=t;return he(e,{...t,from:"H",to:"C",minLength:n,maxLength:i,joinDistance:s})}async function Ji(e,t={}){if(e.molecule.getAllAtoms()===0)return{nucleus:"1H",joinedSignals:[],signals:[],ranges:[]};let{predictor:n=Wi,cache:i}=t;return ct(e,n,i)}function fn(e,t){if(e in t)return!0;let n="hsqc"in t||"hmbc"in t;return e==="C"?n:e==="H"?n||"cosy"in t:!1}var lm={cosy:{predictor:Li,required:["H"],message:"Proton prediction is missing so COSY could not be generated."},hsqc:{predictor:Gi,required:["H","C"],message:"Carbon and / or proton prediction is missing so HSQC could not be generated."},hmbc:{predictor:$i,required:["H","C"],message:"Carbon and / or 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Ki(e,t=[]){if(!e||e.ranges.length===0)return!1;let{signals:n}=e;for(let i of n)if(!i.diaIDs?.every(o=>t.includes(o)))return!1;return!0}var He=require("ml-spectra-processing");function De(e){let t=structuredClone(e),n=e.reduce((i,s)=>{let{atoms:o=[]}=s;return Math.max(...o,i)},0)+1;for(let[i,s]of e.entries()){let{js:o=[],atoms:a=[n++]}=s,{newCouplings:r,tempSignals:l}=mm(o,a,n+e.length);l.length>0&&t.push(...l),t[i].js=r,t[i].atoms=a}return t.sort((i,s)=>i.delta-s.delta)}function mm(e,t,n){let i=[];return{newCouplings:e.reduce((o,a)=>{let{atoms:r=[],multiplicity:l,coupling:m}=a;if(r.length===0&&m&&l){let c=[],g=W[l];for(let f=0;f<g;f++)n++,c.push({coupling:m,multiplicity:"d",atoms:[n]}),i.push(cm(m,[n],t));o.push(...c)}else o.push(a);return o},[]),tempSignals:i}}function cm(e,t,n){return{delta:1e5,atoms:t,js:[{coupling:e,atoms:n}]}}var ts=require("ml-matrix");var gt=require("ml-matrix"),es=T(require("ml-simple-clustering"));function K(e){let{couplingConstants:t,connectivity:n}=e,i=gt.Matrix.checkMatrix(t),s=n?gt.Matrix.checkMatrix(n):gm(i),{levels:o=new Array(s.rows).fill(2),clusters:a=(0,es.default)(s.to2DArray(),{out:"indexes"})}=e;return{...e,levels:o,clusters:a,connectivity:s,couplingConstants:i}}function gm(e){let t=gt.Matrix.ones(e.rows,e.rows);for(let n=0;n<e.rows;n++)for(let i=n;i<e.columns;i++)e.get(n,i)===0&&(t.set(n,i,0),t.set(i,n,0));return t}function fm(e){for(let t of e){if(!t.js)throw new Error("there is not js");if(!t.atoms)throw new Error("there is not atoms");for(let n of t.js)if(!n.atoms)throw new Error("there is not atoms")}}function Q(e){fm(e);let t=e.length,n=[],i=ts.Matrix.zeros(t,t),s={};for(let o=0;o<t;o++){n.push(e[o].delta);let a=e[o].atoms[0];s[a]=o}for(let o=0;o<t;o++){let{atoms:a,js:r}=e[o],l=a[0];for(let m of r){let{coupling:c,atoms:g}=m,f=g[0];i.set(s[l],s[f],c),i.set(s[f],s[l],c)}}return K({couplingConstants:i,chemicalShifts:n})}var as=require("spectrum-generator");var os=T(require("binary-search")),dt=require("ml-matrix"),X=require("ml-sparse-matrix");var ns=require("ml-sparse-matrix");function is(e){let t=(e-1)/2,n=[],i=[];for(let m=0;m<e;m++)n.push(e-1-m-t),i.push(Math.sqrt(t*(t+1)-n[m]*(n[m]+1)));let s=dn(i,1,e,e);for(let m=0;m<e;m++)i[m]=Math.sqrt(t*(t+1)-n[m]*(n[m]-1));let o=dn(i,-1,e,e),a=s.clone().add(o).mul(.5),r=o.clone().mul(-1).add(s).mul(-.5),l=dn(n,0,e,e);return{x:a,y:r,z:l,m:o,p:s}}function dn(e,t,n,i){let s=new ns.SparseMatrix(n,i,{initialCapacity:20});for(let o=0;o<e.length;o++)o-t>=0&&o-t<n&&o<i&&s.set(o-t,o,e[o]);return s}var dm=is(2);function Le(e){return e===2?dm:is(e)}var ft=.01;function ee(e,t={}){let{lineWidth:n=1,maxClusterSize:i=8,frequency:s=400}=t,o=K(e),a=o.chemicalShifts.slice();for(let m=0;m<a.length;m++)a[m]=a[m]*s;let r=o.levels,l=[];for(let m of o.clusters){let c=m.map(C=>C<0?-C-1:C),g=1,f=0,d=[],u=[];if(m.length>i){let C=0;for(;m[C++]<0;);C=m[C-1],d.push(-a[C]);for(let y=0;y<m.length;y++)if(m[y]<0){let b=o.couplingConstants.get(C,c[y])/2,D=d.length;for(let h=0;h<D;h++)d.push(d[h]+b),d[h]-=b}d.sort((y,b)=>y-b),f=d.length,g=1;for(let y=0;y<f;y++)u.push(1)}else{let C=um(a,o.couplingConstants,r,o.connectivity,c),y=C.rows,b=new dt.EVD(C),D=b.eigenvectorMatrix,h=b.realEigenvalues,O=new X.SparseMatrix(y,y),v=m.length;g=0;for(let R=0;R<v;R++){let j=Le(r[c[R]]),w=1;for(let E=0;E<R;E++)w*=r[c[E]];let A=X.SparseMatrix.eye(w);w=1;for(let E=R+1;E<v;E++)w*=r[c[E]];let I=X.SparseMatrix.eye(w),k=A.kroneckerProduct(j.m).kroneckerProduct(I);m[R]>=0?(O.add(k.mul(m[R]+1)),g++):O.add(k.mul(m[R]))}let x=dt.Matrix.zeros(y,y);O.forEachNonZero((R,j,w)=>{if(w>0)for(let A=0;A<D.columns;A++){let I=D.get(j,A);I!==0&&x.set(R,A,x.get(R,A)+I)}return w});let H=x.clone();O.forEachNonZero((R,j,w)=>{if(w<0)for(let A=0;A<D.columns;A++){let I=D.get(j,A);I!==0&&H.set(R,A,H.get(R,A)+I)}return w});let S=D.transpose();x=S.mmul(x);let F=new X.SparseMatrix(x.to2DArray(),{threshold:ft});ss(F,ft),H=S.mmul(H);let N=new X.SparseMatrix(H.to2DArray(),{threshold:ft});N.forEachNonZero((R,j,w)=>w),ss(N,ft),N.forEachNonZero((R,j,w)=>{let A=x.get(R,j);A=Math.min(Math.abs(A),Math.abs(w)),A*=A,f+=A;let I=h[R]-h[j],k=(0,os.default)(d,I,(E,G)=>E-G);k<0?(d.splice(-1-k,0,I),u.splice(-1-k,0,A)):u[k]+=A})}let p=d.length;if(p>0){g/=f;let C=n/64,y=d[0],b=u[0],D=1;for(let h=1;h<p;h++)Math.abs(d[h]-y/D)<C?(b+=u[h],y+=d[h],D++):(l.push({x:-y/D/s,y:b*g}),y=d[h],b=u[h],D=1);l.push({x:-y/D/s,y:b*g})}}return l.filter(m=>m.x<1e3)}function ss(e,t){e.forEachNonZero((n,i,s)=>Math.abs(s)<=t?0:s)}function um(e,t,n,i,s){let o=1;for(let r of s)o*=n[r];let a=new X.SparseMatrix(o,o);for(let r=0;r<s.length;r++){let l=s[r],m=Le(n[l]),c=1;for(let p=0;p<r;p++)c*=n[s[p]];let g=X.SparseMatrix.eye(c);c=1;for(let p=r+1;p<s.length;p++)c*=n[s[p]];let f=X.SparseMatrix.eye(c),d=e[l],u=g.kroneckerProduct(m.z).kroneckerProduct(f);a.add(u.mul(d));for(let p=0;p<s.length;p++){let C=s[p];if(i.get(l,C)===1){let y=Le(n[C]),b=1;for(let v=0;v<p;v++)b*=n[s[v]];let D=X.SparseMatrix.eye(b);b=1;for(let v=p+1;v<s.length;v++)b*=n[s[v]];let h=X.SparseMatrix.eye(b),O=g.kroneckerProduct(m.x).kroneckerProduct(f).mmul(D.kroneckerProduct(y.x).kroneckerProduct(h));O.add(g.kroneckerProduct(m.y).kroneckerProduct(f).mul(-1).mmul(D.kroneckerProduct(y.y).kroneckerProduct(h))),O.add(g.kroneckerProduct(m.z).kroneckerProduct(f).mmul(D.kroneckerProduct(y.z).kroneckerProduct(h))),a.add(O.mul(t.get(l,C)/2))}}}return a}function un(e,t={}){let{lineWidth:n=1,frequency:i=400,from:s=0,to:o=10,nbPoints:a=1024,shape:r={kind:"gaussian"}}=t,l=K(e),m=n/i,c=ee(l,t);return(0,as.generateSpectrum)(c,{generator:{from:s,to:o,nbPoints:a},peakOptions:{shape:r,width:m}})}var ls=require("ml-hclust"),ms=require("ml-matrix");function te(e,t={}){let n=K(e),{chemicalShifts:i,couplingConstants:s,connectivity:o}=n,{frequency:a=400,maxClusterSize:r=8}=t,l=pm(i,s,a),m=(0,ls.agnes)(l,{method:"single",isDistanceMatrix:!0}),c=[],g=i.length;pn(m,c,{maxClusterSize:r,force:!1,nSpins:g,connectivity:o});let f=Cm(c,r),d=f.length,u=[];for(let p=0;p<d;p++){let C=[];for(let y=0;y<g;y++){let b=f[p][y];b!==0&&C.push(b<0?-(y+1):y)}u.push(C)}return u}function pn(e,t,n){let{maxClusterSize:i,force:s,nSpins:o,connectivity:a}=n;if(!s&&e.size<=i)t.push(rs(e.indices(),o));else for(let r of e.children)if(r.size<=i){let l=rs(r.indices(),o),m=0;for(let c=0;c<o;c++)if(l[c]===1){for(let g=0;g<o;g++)a.get(c,g)===1&&l[g]===0&&(l[g]=-1,m++);m++}m<=i?t.push(l):r.index<0?pn(r,t,{maxClusterSize:i,force:!0,nSpins:o,connectivity:a}):(l[r.index]=2,t.push(l))}else pn(r,t,{maxClusterSize:i,force:!1,nSpins:o,connectivity:a})}function pm(e,t,n){let i=t.rows,s=t.columns,o=ms.Matrix.zeros(i,i);for(let a=0;a<i;a++)for(let r=a;r<s;r++){let l=t.get(a,r);if(e[a]-e[r]!==0){let 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g=Q(n);g.clusters=te(g,{frequency:i,maxClusterSize:c});let f=un(g,{frequency:i,from:o,to:a,nbPoints:l,lineWidth:r,maxClusterSize:c,shape:s});return m&&(0,He.xIsMonotonic)(f.y)===0&&(f.y=(0,He.xRescale)(f.y,{max:m})),f}var Cn=require("gyromagnetic-ratio");function ut(e,t){let{nucleus:n,frequency:i}=t,s=(0,Cn.getGyromagneticRatio)(e),o=(0,Cn.getGyromagneticRatio)(n);if(!o||!s)throw new Error(`${e} or ${n} is not supported`);return i*s/o}function pt(e,t){return typeof e=="string"?ut(e,{nucleus:"1H",frequency:t}):e[0]===e[1]?`${t},${t}`:`${t},${ut(e[1],{nucleus:e[0],frequency:t})}`}function cs(e,t){let{nbPoints:n,lineWidth:i,frequency:s}=t,o=[];for(let a in e)if(a==="proton"||a==="carbon"){let r=e[a];if(!r)continue;o.push(bm(r,{nbPoints:n,lineWidth:i,...t[a],experiment:a,frequency:s}))}return o}function bm(e,t){let{frequency:n=400,experiment:i}=t,{signals:s,nucleus:o}=e,a=pt(o,n),{x:r,y:l}=Xe(s,{...t,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:i,isFt:!0},ranges:{values:e.ranges}}}var gs=require("ml-spectra-processing"),fs=require("spectrum-generator");function yn(e,t={}){let{from:n=-1,to:i=12,nbPoints:s=512,factor:o=3}=t,{width:a=.02}=t,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);a=Ct(a);let{z:l,...m}=(0,fs.generateSpectrum2D)(hm(r),{generator:{from:Ct(n),to:Ct(i),nbPoints:Ct(s)},peaks:{width:a,factor:o}});return{z:l.map(gs.xEnsureFloat64),...m}}function Ct(e){return typeof e!="object"?{x:e,y:e}:{...e}}function hm(e){let t=structuredClone(e);for(let n=0;n<t.x.length;n++)for(let i=n+1;i<t.x.length;i++)t.x[n]===t.x[i]&&t.y[n]===t.y[i]&&(t.z[n]+=t.z[i],t.x.splice(i,1),t.y.splice(i,1),t.z.splice(i,1),i--);return t}function ds(e,t){let n=[];for(let i in e)if(Dm(i)){let s=e[i];if(!s)continue;n.push(Hm(s,{experiment:i,...t}))}return n}function Dm(e){return["cosy","hsqc","hmbc"].includes(e)}function Hm(e,t){let{signals:n,zones:i,nuclei:s}=e,{frequency:o,experiment:a}=t,r=xm(s),l=pt(s,o);return{data:{rr:{...yn(n,{...t,width:r,factor:3}),noise:.01}},info:{nucleus:s,originFrequency:[o,l].join(","),baseFrequency:[o,l].join(","),pulseSequence:a,experiment:"2d"},zones:{values:i}}}function xm(e){return e[0]===e[1]?.02:{x:.02,y:.2133}}async function Om(e,t={}){let{logger:n,simulation:i={oneD:{},twoD:{}},prediction:s={}}=t,{spectra:o}=await U(e,{logger:n,...s});!("frequency"in i)&&n&&n.warn("Frequency is settled to 400 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ps(e,t){let{useIntegrationRestriction:n,diaIDPeerPossibleAssignment:i,nbAllowedUnAssigned:s,restrictionByCS:o,predictions:a,targets:r}=t,{useChemicalShiftScore:l}=o,m=0,c=e.length,g={},f=[];for(let C=0;C<e.length;C++){let y=e[C];y&&y!=="*"&&(f.push(C),g[y]||(g[y]=[]),g[y].push(i[C])),y==="*"&&m++}if(m>s)return 0;let d=Object.keys(g);if(d.length===0)return 0;if(n)for(let C of d){let y=g[C],b=0;for(let h of y){let O=a[h];b+=O.allHydrogens}let{integration:D}=r[C];if(b-D>=.5)return 0}let u=l?Sm(e,t):1,p=m/c;return u-p}function Sm(e,t){let{tolerance:n}=t.restrictionByCS,{diaIDPeerPossibleAssignment:i,predictions:s,targets:o}=t,a=0,r=0;for(let l=0;l<e.length;l++){let m=e[l];if(m&&m!=="*"){r++;let c=i[l],g=s[c],f=o[m],d=n;if(g.error&&(d=Math.max(g.error,n)),g.delta===void 0)a+=1;else{let u=f.signals&&f.signals.length>0?f.signals[0].delta:(f.to+f.from)/2,p=Math.abs(g.delta-u);p<d?a+=1:(p=Math.abs(p-d),a+=-.25/d*p+1)}}}return r>0&&(a/=r),a}function bn(e,t,n,i){let{nSources:s,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,lowerBoundScore:g,nbAllowedUnAssigned:f,possibleAssignmentMap:d,useIntegrationRestriction:u,diaIDPeerPossibleAssignment:p}=e;if(Date.now()-r>a)return i;let C=p[t],y=d[C];for(let b of y){n[t]=b;let D=ps(n,{useIntegrationRestriction:u,diaIDPeerPossibleAssignment:p,nbAllowedUnAssigned:f,restrictionByCS:o,predictions:c,targets:m});if(D===0){b==="*"&&(n[t]=null);continue}t===s-1&&D>=g?vm(i,{predictions:c,partial:n,score:D,maxSolutions:l}):t<s-1&&bn({nSources:s,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,lowerBoundScore:g,nbAllowedUnAssigned:f,possibleAssignmentMap:d,useIntegrationRestriction:u,diaIDPeerPossibleAssignment:p},t+1,structuredClone(n),i)}}function vm(e,t){let{score:n,maxSolutions:i,partial:s,predictions:o}=t;e.nSolutions++;let a={assignment:structuredClone(s),score:n/Fm(s,o)};e.nSolutions>=i?a.score>e.solutions.last().score&&(e.solutions.pollLast(),e.solutions.add(a)):(e.solutions.add(a),e.nSolutions++)}function Fm(e,t){let n=Object.keys(t).length,i=new Set(e),s=n-i.size;return s>0?2*s:1}var Pm=(e,t)=>t.score-e.score;async function yt(e){let{restrictionByCS:t={},useIntegrationRestriction:n,timeout:i,minScore:s,nbAllowedUnAssigned:o,maxSolutions:a,targets:r,joinedSignals:l}=e,{tolerance:m=1,useChemicalShiftScore:c=!1,chemicalShiftRestriction:g=!0}=t,f=l.length,d={};for(let h of l){let O=h.diaIDs[0],v=h.atoms[0];d[O]={...h,diaIDIndex:v,allHydrogens:h.nbAtoms}}let u=us({restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:g},useIntegrationRestriction:n,predictions:d,targets:r}),p=Object.keys(u),C=new Array(f).fill(null),y={solutions:new Cs.default(Pm),nSolutions:0},b=Date.now();bn({nSources:f,restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:g},timeout:i,timeStart:b,targets:r,predictions:d,maxSolutions:a,lowerBoundScore:s,nbAllowedUnAssigned:o,possibleAssignmentMap:u,diaIDPeerPossibleAssignment:p,useIntegrationRestriction:n},0,C,y);let D=[];for(let h of y.solutions.elements){let{assignment:O,score:v}=h,x=structuredClone(r);for(let H=0;H<O.length;H++){let S=x[O[H]];S.diaIDs||(S.diaIDs=[]),O[H]&&S.diaIDs.push(p[H])}D.push({score:v,assignment:Object.values(x)})}return D}function Mm(e){for(let t of e){if(!t.atoms)throw new Error("signal has not atoms property");if(!t.diaIDs)throw new Error("signal has not diaIDs property");if(!t.nbAtoms)throw new Error("signal has not nbAtoms property")}}function Rm(e){for(let t of e)if(t.integration===void 0)throw new Error("ranges has not integration property")}async function Nm(e,t,n={}){let{restrictionByCS:i,minScore:s=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:r=6e3,predictionOptions:l={}}=n;if(!t)throw new Error("It is needed a OCL molecule instance to assign");let{spectra:m}=await U(t,{predictOptions:{H:l}}),c=m.proton?.joinedSignals||[];Rm(e),Mm(c);let g={};for(let f of e){let{id:d=(0,ys.v4)()}=f;g[d]=structuredClone(f)}return yt({restrictionByCS:i,timeout:r,minScore:s,nbAllowedUnAssigned:a,maxSolutions:o,targets:g,joinedSignals:c,useIntegrationRestriction:!0})}var bs=require("@lukeed/uuid");function jm(e){for(let t of e){if(!t.atoms)throw new Error("signal has not atoms property");if(!t.diaIDs)throw new Error("signal has not diaIDs property");if(!t.nbAtoms)throw new Error("signal has not nbAtoms property")}}function Am(e){for(let t of e)t.integration===void 0&&(t.integration=0);return e}async function wm(e,t,n={}){let{restrictionByCS:i={},minScore:s=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:r=6e3,predictionOptions:l={}}=n,{spectra:m}=await U(t,{predictOptions:{C:l}}),c=m.carbon?.joinedSignals||[];jm(c);let g=Am(e),f={};for(let d of g){let{id:u=(0,bs.v4)()}=d;f[u]=structuredClone(d)}return yt({restrictionByCS:i,timeout:r,minScore:s,nbAllowedUnAssigned:a,maxSolutions:o,targets:f,joinedSignals:c,useIntegrationRestriction:!1})}var ks=require("openchemlib-utils");var Dn=T(require("ml-tree-set")),Fs=require("openchemlib-utils");var hs=require("nmr-correlation");function Ds(e,t){let{restrictionByCS:n,predictions:i,targets:s}=t,{tolerance:o,chemicalShiftRestriction:a}=n,r=Object.keys(i);for(let l of r){let m=o[l],c=i[l],g=s[l];e[l]||(e[l]={});for(let f in c){let d=c[f];if(e[l][f]=[],g)for(let u in g){let p=g[u],{nbAtoms:C,protonsCount:y}=d,{integration:b,protonsCount:D}=p;if(b?l==="H"?C-b<1:D.length>0?D.includes(y):!0:!0)if(!a||d.delta===void 0)e[l][f].push(u);else{let O=(0,hs.getCorrelationDelta)(p);if(O===void 0)throw new Error("Correlation has not delta");Math.abs(d.delta-O-m)<4*m&&e[l][f].push(u)}}e[l][f].push("*")}}return e}var xs=require("nmr-correlation");function Im(e,t,n){let i=e[0],{H:s=[]}=t[i].attachment,o=[{targetIDs:[i],attachments:new Set(s)}];for(let a=1;a<e.length;a++){let r=e[a],l=t[r],{H:m=[]}=l.attachment,c=!0;for(let g of o)if(m.some(d=>g.attachments.has(d))){c=!1,g.targetIDs.push(r);for(let d of m)g.attachments.add(d);break}c&&o.push({targetIDs:[r],attachments:new Set(m)})}return o.map(a=>({atomType:"C",targetIDs:a.targetIDs,integration:n?Array.from(a.attachments).reduce((r,l)=>n[l].integration+r,0):0}))}var Hs=Im;function Os(e,t){let{diaIDPeerPossibleAssignment:n,infoByAtomTypes:i,restrictionByCS:s,predictions:o,targets:a,correlations:r}=t,{tolerance:l,useChemicalShiftScore:m}=s,c=0,g=0,f={},d={},u=Object.keys(e);for(let x of u){let H=0,{nbAllowedUnAssigned:S}=i[x],F={},N=e[x]||[];f[x]=F,d[x]=[],g+=N.length;for(let R=0;R<N.length;R++){let j=N[R];j&&j!=="*"&&(d[x].push(R),F[j]||(F[j]=[]),F[j].push(n[x][R])),j==="*"&&H++}if(H>S)return 0;c+=H}let p={};for(let x in f)p[x]=Object.keys(f[x]);if(Object.values(p).every(x=>x.length===0))return 0;let y=Tm.bind({},o),b=[];for(let x in e)if(x==="C"&&p[x].length>0)b.push(...Hs(p[x],a[x],r));else for(let H of p[x])b.push({atomType:x,targetIDs:[H],integration:a.H[H].integration});for(let x of b){let{integration:H,atomType:S}=x;if(H===void 0||Number.isNaN(H))continue;let F=0;for(let N of x.targetIDs){let R=f[S][N];for(let j of R){let{prediction:w,atomType:A}=y(j);S===A&&(F+=w.allHydrogens)}}if(F-H>=5)return 0}let D=1,h=1;if(m){h=0,D=0;for(let x of Object.keys(e)){let H=e[x],S=a[x];for(let F=0;F<H.length;F++){let N=H[F];if(N&&N!=="*"){D++;let R=n[x][F],j=o[x][R],w=S[N],A=l[x];if(j.delta===void 0)h+=1;else{let I=(0,xs.getCorrelationDelta)(w);if(I===void 0)throw new Error("correlation has not delta");let k=Math.abs(j.delta-I);k<A?h+=1:(k=Math.abs(k-A),h+=-.25/A*k+1)}}}}D>0&&(h/=D)}let O=0;if(Em(p)>1){let x={},H=[];for(let F of Object.keys(d))H=H.concat(d[F].map(N=>({index:N,atomType:F})));for(let F=0;F<H.length;F++){let{atomType:N,index:R}=H[F],j=o[N][n[N][R]];for(let w=F+1;w<H.length;w++){let{atomType:A,index:I}=H[w],k=o[A][n[A][I]],G=j.pathLength[k.diaIDIndex]<5,ze=e[N][R],Be=e[A][I];if(!ze||!Be)continue;let rn=ze>Be?`${Be} ${ze}`:`${ze} ${Be}`,vi=km({from:{targetID:ze,atomType:N},to:{targetID:Be,atomType:A}},a),Fi=G?vi?1:0:vi?0:1;x[rn]=x[rn]?Math.max(x[rn],Fi):Fi}}let S=0;for(let F in x)S+=x[F];O=S/(H.length*(H.length-1)/2)}let v=c/g;return h===0?O-v:O===0?h-v:(h+O)/2-v}function km(e,t){let{from:n,to:i}=e;if(n.targetID===i.targetID)return!0;let s=t[n.atomType][n.targetID],o=t[i.atomType][i.targetID];for(let a of o.link)for(let r of s.link)if(r.signal.id===a.signal.id)return!0;return!1}function Tm(e,t){let n=Object.keys(e);for(let i of n){let s=e[i];if(!s)throw new Error(`prediction by ${i}`);if(s[t])return{atomType:i,prediction:s[t]}}throw new Error(`There is not prediction for ${t}`)}function Em(e){let t=0;for(let n in e)t+=e[n].length;return t}function hn(e,t,n,i){let{currentAtomTypes:s,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,correlations:g,lowerBoundScore:f,possibleAssignmentMap:d,diaIDPeerPossibleAssignment:u}=e;if(Date.now()-r>a)return i;for(let p of s){let{currentIndex:C,nSources:y}=t[p];if(C>=y-1&&n[p][C]!==null)continue;let b=u[p][C],D=d[p][b];for(let h of D){n[p][C]=h;let O=Os(n,{diaIDPeerPossibleAssignment:u,infoByAtomTypes:t,restrictionByCS:o,predictions:c,correlations:g,targets:m});if(O!==0)if(Bm(s,t)&&O>=f)zm(i,{predictions:c,partial:n,score:O,maxSolutions:l});else{let v=structuredClone(t);v[p].currentIndex+=1,hn({currentAtomTypes:s,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,correlations:g,lowerBoundScore:f,possibleAssignmentMap:d,diaIDPeerPossibleAssignment:u},v,structuredClone(n),i)}}}}function zm(e,t){let{score:n,maxSolutions:i,partial:s,predictions:o}=t,a={assignment:structuredClone(s),score:n/qm(s,o)};e.nSolutions>=i?a.score>e.solutions.last().score&&(e.solutions.pollLast(),e.solutions.add(a)):(e.solutions.add(a),e.nSolutions++)}function Bm(e,t){let n=!0;for(let i of e){let{currentIndex:s,nSources:o}=t[i];n=n&&s>=o-1}return n}function qm(e,t){let n=0;for(let i in t){let s=Object.keys(t[i]).length,o=new Set(e[i]);n+=s-o.size}return n>0?2*n:1}function ne(e){return"ranges"in e}function Ss(e,t){for(let n=0;n<t.length;n++){let i=t[n],s=ne(i)?i.ranges:i.zones;for(let o=0;o<s.length;o++){let a=s[o].signals||[];for(let r=0;r<a.length;r++)if(e===a[r].id)return{spectrumIndex:n,signalIndex:r,elementIndex:o}}}throw new Error(`There is not a signal with ${e} ID`)}var vs=(e,t)=>t.score-e.score;function Lm(e){let t=["nbAtoms","diaIDs","atoms"];for(let n of e)for(let i of t)if(!n[i])throw new Error(`property ${i} does not exist`)}var Xm={C:(e,t)=>e.getAllHydrogens(t),H:()=>1};async function Ps(e){let{spectra:t,molecule:n,restrictionByCS:i,timeout:s,minScore:o,nbAllowedUnAssigned:a={},maxSolutions:r,correlations:l,assignmentOrder:m,predictionOptions:c,predictions:g={},targets:f}=e,d=o,u={solutions:new Dn.default(vs),nSolutions:0},p=(0,Fs.getConnectivityMatrix)(n,{pathLength:!0}),C={},y={},b={},D={};for(let h of m){for(let x of h){let H={};H[x]=c[x];let S=g[x],F=await Um({molecule:n,predictedSignals:S,options:H,atomType:x});Lm(F),y[x]||(y[x]={});let N=0;for(let R of F){let j=R.diaIDs[0],w=R.atoms[0],A=Xm[x](n,w);N+=R.nbAtoms*A,y[x][j]={...R,diaIDIndex:w,allHydrogens:R.nbAtoms*A,protonsCount:A,pathLength:p[w]}}for(let R in y[x])y[x][R].allHydrogens*=100/N;C[x]={nSources:F.length,currentIndex:0,nbAllowedUnAssigned:a[x]||0}}b=Ds(b,{restrictionByCS:i,predictions:y,targets:f}),D={};for(let x in b)D[x]=Object.keys(b[x]);let O=Wm(u,C,h);u={solutions:new Dn.default(vs),nSolutions:0};let v=Date.now();for(let x of O)hn({currentAtomTypes:h,restrictionByCS:i,timeout:s,timeStart:v,targets:f,predictions:y,correlations:l,maxSolutions:r,lowerBoundScore:d,possibleAssignmentMap:b,diaIDPeerPossibleAssignment:D},C,x,u)}return Ym({store:u,spectra:t,diaIDPeerPossibleAssignment:D,targets:f})}function Ym(e){let{store:t,spectra:n,diaIDPeerPossibleAssignment:i,targets:s}=e,{solutions:o}=t,a={},r=Object.keys(s);for(let m of r){let c=s[m];for(let g in c){let f=c[g];for(let d of f.link){let u=d.signal.id;a[u]||(a[d.signal.id]=Ss(u,n))}}}let l=[];for(let m of o.elements){let c=structuredClone(n),{assignment:g,score:f}=m,d=Object.keys(g);for(let u of d){let p=s[u],C=g[u];for(let y=0;y<C.length;y++){let b=C[y];if(b==="*"||!b)continue;let D=p[b],h=i[u][y];for(let O of D.link){let{spectrumIndex:v,elementIndex:x,signalIndex:H}=a[O.signal.id],S=c[v];if(ne(S)){let{ranges:F}=S,R=F[x].signals[H];if(R.diaIDs||(R.diaIDs=[]),R.diaIDs.includes(h))continue;R.diaIDs.push(h)}else{let F=O.axis,N=S.zones[x].signals[H];if(N[F].diaIDs||(N[F].diaIDs=[]),N[F].diaIDs?.includes(h))continue;N[F].diaIDs?.push(h)}}}}l.push({score:f,assignment:c})}return l}function Wm(e,t,n){return e.nSolutions>0?e.solutions.elements.map(i=>{let s=i.assignment;for(let o of n)s[o]=Ms(t[o].nSources);return s}):Zm(t,n)}function Zm(e,t){let n={},i=Object.keys(e);for(let s of i){let o=t.includes(s)?null:"*";n[s]=Ms(e[s].nSources,o)}return[n]}function Ms(e,t=null){let n=new Array(e);for(let i=0;i<e;i++)n[i]=t;return n}async function Um(e){let{molecule:t,predictedSignals:n,options:i,atomType:s}=e;if(n)return n;let{spectra:o}=await U(t,{predictOptions:i});return o[s==="C"?"carbon":"proton"]?.joinedSignals||[]}var Hn=require("@lukeed/uuid");function Rs(e=[]){let t=structuredClone(e),n=[];for(let i of t){if(!("info"in i))throw new Error("each spectrum should contain info properties with nucleus information");let{info:s,id:o}=i;if(ne(i)){let a=bt(i.ranges);n.push({id:o,info:s,ranges:a})}else{let a=bt(i.zones);n.push({id:o,info:s,zones:a})}}return n}function Vm(e){for(let t of e){if(!t.id)throw new Error("A range/zone has not an ID");for(let n of t.signals||[])if(!n.id)throw new Error("A signal has not an ID")}}function bt(e){for(let t of e){t.id||(t.id=(0,Hn.v4)());for(let n of t.signals||[])n.id||(n.id=(0,Hn.v4)())}return Vm(e),e}var As=require("nmr-correlation");function Ns(e=[]){let t=structuredClone(e),n=[];for(let i of t){let{id:s,info:o}=i;if(ne(i)){let a=_m({id:s,info:o,ranges:i.ranges});n.push({id:s,info:o,ranges:{values:a}})}else n.push({id:s,info:o,zones:{values:i.zones}})}return n}function _m(e){if(e.info.nucleus!=="1H")return e.ranges;let t=e.ranges.reduce((n,i)=>n+(i.integration??0),0);for(let n of e.ranges)if(n.integration&&(n.integration*=100/t,n.signals)){let i=n.signals.reduce((s,o)=>s+(o.integration??0),0);for(let s of n.signals)s.integration?s.integration*=n.integration/i:s.integration=n.integration}return e.ranges}function js(e,t){let{H:n=[]}=e,i=0;for(let s of n){let o=t[s];i+=Number(o.link[0].signal.integration)}return i}function ws(e,t={}){let{tolerance:n={C:.25,H:.05}}=t,i=Ns(e),o=(0,As.buildCorrelationData)(i,{tolerance:n}).values.map(r=>({...r,integration:0})),a={};for(let r of o){if(r.pseudo)continue;let{id:l,atomType:m}=r;a[m]||(a[m]={}),a[m][l]=r,m==="H"?a[m][l].integration=r.link[0].signal.integration:a[m][l].integration=js(r.attachment,o)}return{targets:a,correlations:o}}function $m(e,t=[]){let n=Gm(e),{hasHSQC:i,types:s}=n;if(t.length>0)return{assignmentOrder:t,experimentTypes:n};let o=[];return i?o.push(["C"],["H"]):o.push(s.filter(a=>a==="H"||a==="C")),{assignmentOrder:o,experimentTypes:n}}var Is=$m;function Gm(e){let t=new Set;for(let n of e)for(let i of n.link){let s=i.experimentType;s==="1d"&&(s=i.atomType[0].toUpperCase()),t.add(s)}return{types:Array.from(t),hasProton:t.has("H"),hasCarbon:t.has("C"),hasHSQC:t.has("hsqc")}}async function Jm(e,t={}){let{restrictionByCS:n={},justAssign:i,minScore:s=.01,maxSolutions:o=10,nbAllowedUnAssigned:a,timeout:r=6e3,predictionOptions:l={},predictions:m={},correlation:c={}}=t,{tolerance:g={H:.2,C:1},useChemicalShiftScore:f=!1,chemicalShiftRestriction:d=!0}=n,u=e.molecule;if(!u)throw new Error("It is needed a molecule to assign");u.addImplicitHydrogens(),(0,ks.ensureHeterotopicChiralBonds)(u);let p=Rs(e.spectra),{targets:C,correlations:y}=ws(p,c),{assignmentOrder:b}=Is(y,i);return await Ps({restrictionByCS:{tolerance:g,useChemicalShiftScore:f,chemicalShiftRestriction:d},spectra:p,molecule:u,timeout:r,minScore:s,maxSolutions:o,assignmentOrder:b,nbAllowedUnAssigned:a,correlations:y,targets:C,predictionOptions:l,predictions:m})}var Km=[{label:"Signal",value:"signal"},{label:"Reference",value:"reference"},{label:"Solvent",value:"solvent"},{label:"Impurity",value:"impurity"},{label:"Standard",value:"standard"},{label:"P1",value:"p1"},{label:"P2",value:"p2"},{label:"P3",value:"p3"}],Ye=["signal"],ce={signal:"signal",mixed:"mixed"};function Ts(e){return e.multiplicity??Number.MAX_SAFE_INTEGER}var Es=J.slice().sort((e,t)=>Ts(e)-Ts(t)),ht=Es.map(e=>e.value),We=Es.map(e=>e.acs||e.value);var Qm={cdcl3:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"ds",shift:7.26}],h2o:[{proton:"H2O",coupling:0,multiplicity:"bs",shift:1.56}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.1}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.17}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.1}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.36}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.28}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.19},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.22}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.98},{proton:"OHc",coupling:0,multiplicity:"s",shift:5.01},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.27},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.43}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.26}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.43}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.73}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.3}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.21},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.48}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.65},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.57},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.39}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.4},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.55}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.09},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.02},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.94}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.02},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.96},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.88}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.62}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.71}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.25},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.72},{proton:"OH",coupling:5,multiplicity:"s,t",shift:1.32}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.05},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.12},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.26}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.14},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.46},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.06}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.76}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.86},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.26}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.26}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.65}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.49},{proton:"OH",coupling:0,multiplicity:"s",shift:1.09}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.33}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:7},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.22},{proton:"CH",coupling:6,multiplicity:"sep",shift:4.04}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.62},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.29},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.68}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.07}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.85},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.76}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.36},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.17},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.25}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.03},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.53}]},"(cd3)2co":{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:2.05}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:2.84}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.09}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.05}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.36}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.18}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.13},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.13}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.96},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.22},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.41}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.02}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.43}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.87}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.63}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.11},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.41}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.56},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.47},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.28}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.46}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.83}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.96},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.94},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.78}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.52}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.59}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.57},{proton:"OH",coupling:5,multiplicity:"s,t",shift:3.39}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.05},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.2}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.45},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.96}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.28}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.87},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.29}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.28}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.59}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.31},{proton:"OH",coupling:0,multiplicity:"s",shift:3.12}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.43}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.1},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.9}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.58},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.35},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.76}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.13}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.79},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.63}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.32},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.5},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.5}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.45}]},dmso:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"quint",shift:2.5}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:3.33}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.91}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.09}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.07}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.37}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.11},{proton:"OHc",coupling:0,multiplicity:"s",shift:4.19}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.11},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.08}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.87},{proton:"OHc",coupling:0,multiplicity:"s",shift:6.65},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.18},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.36}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.32}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.4}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.9}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.76}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.09},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.38}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.51},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.38},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.24}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.24},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.43}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.96},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.94},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.78}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.95},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.89},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.73}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.54}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.57}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.06},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.44},{proton:"OH",coupling:5,multiplicity:"s,t",shift:4.63}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.99},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.03},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.17}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.43},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.91}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.34}],"grease^f":[],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.86},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.25}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.53}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.16},{proton:"OH",coupling:0,multiplicity:"s",shift:4.01}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.42}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.04},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.78}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.58},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.39},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.79}],silicone_greasei:[],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.76},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.6}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.3},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.18},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.25}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.93},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.43}]},c6d6:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:7.16}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:.4}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.15}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.05},{proton:"OHc",coupling:0,multiplicity:"s",shift:1.55}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.07},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.04}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:7.05},{proton:"OHc",coupling:0,multiplicity:"s",shift:4.79},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.24},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.38}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:6.15}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.4}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:2.9}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:4.27}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.11},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.26}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.46},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.34},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.11}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.12},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.33}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.6},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.57},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.05}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.63},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.36},{proton:"CH3",coupling:0,multiplicity:"s",shift:1.86}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.68}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.35}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.34}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.65},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:3.89},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.92}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.58},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:1.81},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.85}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shi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",shift:7.33},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.73}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.08}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.8},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.64}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.33},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.2},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.2}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.45}]},cd3od:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:3.31}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:4.87}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.99}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.15}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.03}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.33}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.4}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.15},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.2}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.92},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.21},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.4}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.9}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.45}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.78}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.49}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.18},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.49}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.61},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.58},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.35}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.35},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.52}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.31},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.92}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.97},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.99},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.86}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.65}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.66}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.19},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.6}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.01},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.09},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.24}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.12},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.5},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.01}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.59}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.88},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.29}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.9},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.64}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.34}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.34}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.5},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.92}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.53},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.44},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.85}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.1}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.87},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.71}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.32},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.16},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.16}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.05},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.58}]},d2o:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:4.79}],h2o:[],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.08}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.22}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.06}],benzene:[],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.24}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.21},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.22}],bhtb:[],chloroform:[],cyclohexane:[],"1,2-dichloroethane":[],dichloromethane:[],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.17},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.56}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.67},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.61},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.37}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.37},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.6}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.08},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.06},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.9}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.92},{proton:"CH3",coupling:0,multiplicity:"s",shift:3.01},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.85}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.71}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.75}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.17},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.65}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.14},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.24}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.19},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:3.18},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.26}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.65}],"grease^f":[],"n-hexane":[],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.61}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.34}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.4}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.9}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.17},{proton:"CH",coupling:6,multiplicity:"sep",shift:4.02}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.52},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.45},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.87}],silicone_greasei:[],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.88},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.74}],toluene:[],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.99},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.57}]}},xn=Qm;var 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Rr=require("@lukeed/uuid");var ui=require("@lukeed/uuid"),vr=require("ml-spectra-processing");var hr=require("@lukeed/uuid");function Dr(e){e.sort((t,n)=>t.from-n.from);for(let t=0;t<e.length-1;t++){let n=e[t],i=e[t+1];n.to>i.from&&(n.id=(0,hr.v4)(),n.to=Math.max(i.to,n.to),n.signals&&i.signals&&(n.signals=n.signals.concat(i.signals)),n.integration!==void 0&&(n.integration+=i.integration||0),e.splice(t+1,1),t--)}return e}var Yt=["s","d","t","q","quint","h","sept","o","n"];var Gg={jAxis:"x",intensity:"intensity"};function Jg(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 Wt={compilePattern:(e,t={})=>{let{jAxisKey:n=Gg,symRatio:i=2.5}=t,s=sf(e,{...t,symRatio:i,maxError:2.5,iteration:1,jAxisKey:n});if(s.multiplicity="m",s.asymmetric=!0,Jg(s),s.symRank>=.95&&s.peaksComp.length<32){s.asymmetric=!1;let o,a,r,l=1,m=[];for(let c=0;c<9;c++){let 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