nmr-processing 15.1.0 → 15.1.1

package/nmr-processing.cjs

@@ -1,3 +1,3 @@
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y=(0,ve.matrixMinMaxZ)(C),h=(0,ve.matrixMinMaxZ)(b),H={re:{...i,z:C,minZ:y.min,maxZ:y.max},im:{...s,z:b,minZ:h.min,maxZ:h.max}};if(d<0){let{minY:v,maxY:P}=i,O=(P-v)/(r-1),D=P+O*p;H.re.maxY=D,H.im.maxY=D}Object.assign(e.data,H)}function Xs(e){let{isComplex:t,isFt:n,isFtDimensionOne:i}=e.info;return!!(t&&i&&!n)}function $m(e,t){return{once:!0,reduce:t}}var Ws={name:"blpDimension2",label:"Backward-LP Dimension 2",domainUpdateRules:_m,apply:Vm,reduce:$m,isApplicable:Xs};function Zs(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 Gm={updateXDomain:!1,updateYDomain:!1};function Km(e,t){if(!Ys(e))throw new Error("Digital filter on dimension 1 is not applicable on this 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n={re:fe.Matrix.checkMatrix(e.re),im:fe.Matrix.checkMatrix(e.im)},i=n.re.rows,s=n.re.columns,{acquisitionScheme:o,reverse:a}=t,r={...t},l={};if(o==="notPhaseSensitive"){let m=new fe.Matrix(i,s),c=new fe.Matrix(i,s);for(let g=0;g<s;g++){let d={re:n.re.getColumn(g),im:a||o==="notPhaseSensitive"?(0,Q.xMultiply)(n.im.getColumn(g),-1):n.im.getColumn(g)};d.re[0]*=.5,d.im[0]*=.5;let{re:f,im:u}=Gs(d,r);m.setColumn(g,f),c.setColumn(g,u)}l.rr=m,l.ir=c}else for(let m in n){let c=o==="SEQ"?i:i/2,g=new fe.Matrix(c,s),d=new fe.Matrix(c,s);for(let f=0;f<s;f++){let u=ic(n[m],{acquisitionScheme:o,index:f,reverse:a});u.re[0]*=.5,u.im[0]*=.5;let{re:p,im:C}=Gs(u,r);g.setColumn(f,p),d.setColumn(f,C)}m==="re"?(l.rr=g,l.ri=d):(l.ir=g,l.ii=d)}return l}function Gs(e,t){let{acquisitionScheme:n,phaseCorrection:i={}}=t;e.re[0]*=.5,e.im[0]*=.5;let s=(0,Q.reimFFT)(e,{applyZeroShift:n!=="SEQ"}),{mode:o,ph0:a,ph1:r}=i;return(o&&o==="mc"||n==="notPhaseSensitive")&&Object.assign(s,{re:(0,Q.reimAbsolute)(s),im:new 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v)$n({currentAtomTypes:H,restrictionByCS:i,timeout:s,timeStart:P,targets:d,predictions:b,correlations:l,maxSolutions:r,lowerBoundScore:f,possibleAssignmentMap:y,diaIDPeerPossibleAssignment:h},C,O,u)}return J0({store:u,spectra:t,diaIDPeerPossibleAssignment:h,targets:d})}function J0(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 d=c[g];for(let f of d.link){let u=f.signal.id;a[u]||(a[f.signal.id]=Sa(u,n))}}}let l=[];for(let m of o.elements){let c=JSON.parse(JSON.stringify(n)),{assignment:g,score:d}=m,f=Object.keys(g);for(let u of f){let p=s[u],C=g[u];for(let b=0;b<C.length;b++){let y=C[b];if(y==="*"||!y)continue;let h=p[y],H=i[u][b];for(let v of h.link){let{spectrumIndex:P,elementIndex:O,signalIndex:D}=a[v.signal.id],x=c[P];if(oe(x)){let{ranges:S}=x,M=S[O].signals[D];if(M.diaIDs||(M.diaIDs=[]),M.diaIDs.includes(H))continue;M.diaIDs.push(H)}else{let 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a=Tt(i.ranges);n.push({id:o,info:s,ranges:a})}else{let a=Tt(i.zones);n.push({id:o,info:s,zones:a})}}return n}function G0(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 Tt(e){for(let t of e){t.id||(t.id=(0,Kn.v4)());for(let n of t.signals||[])n.id||(n.id=(0,Kn.v4)())}return G0(e),e}var Aa=require("nmr-correlation");function Ra(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=K0({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 K0(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 wa(e,t){let{H:n=[]}=e.attachment,i=0;for(let s of n){let o=t[s];i+=Number(o.link[0].signal.integration)}return i}function Ia(e,t={}){let{tolerance:n={C:.25,H:.05}}=t,i=Ra(e),{values:s}=(0,Aa.buildCorrelationData)(i,{tolerance:n}),o={};for(let a of s){if(a.pseudo)continue;let{id:r,atomType:l}=a;o[l]||(o[l]={}),o[l][r]=a,l==="H"?o[l][r].integration=a.link[0].signal.integration:o[l][r].integration=wa(a,s)}return{targets:o,correlations:s}}function Q0(e,t=[]){let n=eg(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 ka=Q0;function eg(e){let t=[];for(let n of e){let i=n.experimentType;i==="1d"&&(i=`${n.atomType.toUpperCase()}`),t.includes(i)||t.push(i);for(let s of n.link)i=s.experimentType,i==="1d"&&(i=`${s.atomType[0].toUpperCase()}`),t.includes(i)||t.push(i)}return{types:t,hasProton:t.includes("H"),hasCarbon:t.includes("C"),hasHSQC:t.includes("hsqc")}}async function tg(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,Ta.ensureHeterotopicChiralBonds)(u);let p=ja(e.spectra),{targets:C,correlations:b}=Ia(p,c),{assignmentOrder:y}=ka(b,i);return await Na({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})}W.sort((e,t)=>e.multiplicity!==null&&t.multiplicity!==null?e.multiplicity-t.multiplicity:Number.MAX_SAFE_INTEGER);var Et=W.map(e=>e.value),Be=W.map(e=>e.acs||e.value);var ng={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}]}},Qn=ng;var Wa=require("@lukeed/uuid"),Za=require("openchemlib-utils");function Ea(e){let t=",",n=[],i=!1,s=0,o="";for(let a=0;a<e.length;a++){let r=e[a];i?r===o&&(i=!1,o=""):r==='"'||r==="'"?(i=!0,o=r):r.match(t)&&!i&&(n.push(e.slice(s,a).trim()),s=a+1),a===e.length-1&&n.push(ig(e.slice(s).trim()))}return n}function ig(e){return e.startsWith('"')&&e.endsWith('"')||e.startsWith("'")&&e.endsWith("'")?e.slice(1,-1):e}function za(e,t){let{logger:n=console}=t,i=e.split(/\r?\n/),s=i[0].replace("sep=","");if(s!==",")return n.error(`Unknown separator ${s}`),{};i.shift();let o=[];for(let a of i){if(a.trim()==="")continue;let r=Ea(a).map(l=>l.replace(/^"|"$/g,""));r.filter(l=>l.trim()!=="").length!==0&&o.push(r)}return sg(o,{logger:n})}function sg(e,t){let n=[],i={name:"undefined",lines:[]};for(let a of e)a[0].split(" ")[0].match(/^[A-Z]{4,}$/)?(i={name:a[0],lines:[]},n.push(i)):i.lines.push(a);let s=og(n,t),o={};for(let a of s)o[a.name]=a.parsed;return o}function og(e,t){let{logger:n}=t,i=[];for(let s of 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i=t.atomsMapping,{logger:s}=n,o=Number(e.Spincount),a=Number(e.Nucleicount),r=e.Name.split(",");if(o===a)return r.length!==o&&s.error(`Number of names (${r.length}) different from number of protons (${o}) in ${t.id}`),r;o!==1&&s.error(`Unexpected number of protons: ${o} in ${t.id}`);let l=r[0];i.find(g=>g.label===l)&&s.error(`Didn't expect to have an atomMapping for: ${r[0]} in ${t.id}`);let m=new RegExp(`^${l}[A-Z]$`),c=i.filter(g=>m.test(g.label)).map(g=>g.label);return c.length!==a&&s.error(`Number of names (${r.length}) different from number of protons (${o}) in ${t.id}`),c}var ug=[{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 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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 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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 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Jt={compilePattern:(e,t={})=>{let{jAxisKey:n=Lg,symRatio:i=2.5}=t,s=_g(e,{...t,symRatio:i,maxError:Bg,iteration:1,jAxisKey:n});if(s.multiplicity="m",s.asymmetric=!0,Xg(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=Vg(s,c),d=!1;if(g.length===1&&c===0)d=!0;else if(g.length<=1)continue;let f=Jg(g);a=2**c;let u=null,p=1;for(;!d&&(u=Ug(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 h=Yg(m);d=!0;for(let H=0;H<h.length;H++)h[H].intensity!==u[H]&&(d=!1)}d&&Wg(s,m)}}for(let o of s.peaksComp)o.x/=s.observe,o.width*=s.observe;return s}};function Wg(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=Zg(e,t),e.pattern=e.multiplicity}function Zg(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 Yg(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 Ug(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 Jg(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 _g(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 D=0;D<d.length;D++){let x=a.peaks[D];d[D]={x:x[s]*a.observe,intensity:x[o],width:x.width/a.observe}}for(let D=d.length-2;D>=0;D--)Math.abs(d[D].x-d[D+1].x)<.25&&(d[D].x=d[D].x*d[D].intensity+d[D+1].x*d[D+1].intensity,d[D].intensity=d[D].intensity+d[D+1].intensity,d[D].x/=d[D].intensity,d[D].intensity/=2,d[D].width+=d[D+1].width,d.splice(D+1,1));a.peaksComp=d;let f=d.length,u=new Array(f);a.mask=u;let p=0,C=d.length-1,b=a.delta*a.observe,y=[(d[0].x+d[f-1].x)/2,1],h=Math.min(ur(Math.abs(b-y[0])),t.maxError),H=0;for(let D=0;D<f;D++)u[D]=!0,H+=d[D].intensity;for(;p<=C;){if(u[p]=!0,u[C]=!0,p===C)f>2&&Math.abs(d[p].x-b)>h&&(u[p]=!1);else if(r=Math.max(d[p].intensity,d[C].intensity),l=Math.min(d[p].intensity,d[C].intensity),c=r/l,c>n)d[p].intensity===l?(u[p]=!1,C++):(u[C]=!1,p--);else{let D=Math.abs(d[p].x-b),x=Math.abs(d[C].x-b);Math.abs(D-x)<h?(m=Math.min(d[p].intensity,d[C].intensity),g=Math.min(d[p].width,d[C].width),d[p].intensity=m,d[C].intensity=m,d[p].width=g,d[C].width=g,y=[y[0]+(d[C].x+d[p].x)/2,y[1]+1]):Math.max(D,x)===x?(u[C]=!1,p--):(u[p]=!1,C++)}if(p++,C--,i===1&&(b=Cr(d,u),isNaN(b)))return a.symRank=0,a;h=ur(Math.abs(b-y[0]/y[1]))}for(let D=f-1;D>=0;D--)u[D]===!1&&d.splice(D,1);if(b=Cr(d),isNaN(b))return a.symRank=0,a;a.delta=b/a.observe;let v=0,P=0;if(d.length>1){for(let D=Math.ceil(d.length/2)-1;D>=0;D--)v+=(3+Math.min(Math.abs(d[D].x-b),Math.abs(d[d.length-1-D].x-b)))/(3+Math.max(Math.abs(d[D].x-b),Math.abs(d[d.length-1-D].x-b)))*d[D].intensity,P+=d[D].intensity;v/=P}else d.length===1&&(v=1);let O=0;for(let D of d)O+=D.intensity;if(v-=(H-O)/H*.12,v>.8&&v<.97&&i<2)return mi(a,{...t,maxError:qg,iteration:2});if(d.length>1){let D;for(let x=Math.ceil(d.length/2)-1;x>=0;x--)D=(d[x].x-d[d.length-1-x].x)/2,d[x].x=b+D,d[d.length-1-x].x=b-D}return a.symRank=v,a}function ur(e){let t=e*2.5;return t<.75&&(t=.75),t>3&&(t=3),t}function Vg(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 Cr(e,t=[]){let n=0,i=0,s;if(t.length>0)for(let o=0;o<e.length;o++)t[o]&&(s=pr(e[o]),n+=s,i+=s*e[o].x);else for(let o of e)s=pr(o),n+=s,i+=s*o.x;return i/n}function pr(e){return Math.abs(e.intensity*e.width*1.57)}function $g(e){if(!e.mask)throw new Error("Internal Error, mask was not added");if(!e.mask2)throw new Error("Internal Error, mask2 was not added");if(!e.maskPattern)throw new Error("Internal Error, maskPattern was not added")}var br=(e,t,n)=>({id:(0,gi.v4)(),delta:NaN,nbPeaks:1,kind:"signal",startX:e.x-e.width/t,stopX:e.x+e.width/t,observe:t,nucleus:n,integralData:{from:e.x-e.width*3/t,to:e.x+e.width*3/t,value:0},peaks:[{x:e.x,intensity:e.y,width:e.width}]});function hr(e,t,n={}){let{symRatio:i=1.5,integrationSum:s=100,joinOverlapRanges:o=!0,clean:a=.4,compile:r=!0,integralType:l="sum",frequency:m=400,frequencyCluster:c=16,keepPeaks:g=!1,nucleus:d="1H"}=n,f={integrationSum:s,integralType:l,frequencyCluster:c,frequency:m,nucleus:d};if(t.length===0)return[];e.x[0]>e.x[1]&&(e.x=e.x.reverse(),e.y=e.y.reverse());let u=Ke(e,t,f);if(a)for(let C=0;C<u.length;C++)Math.abs(u[C].integralData.value)<a&&u.splice(C,1);if(r){let C,b;for(let y=0;y<u.length;y++){u[y]=Jt.compilePattern(u[y],{symRatio:i});let h=u[y];if(h.maskPattern&&h.multiplicity!=="m"&&h.multiplicity!==""){$g(h),C=0,b=0;let H=[];for(let v=h.maskPattern.length-1;v>=0;v--)if(b+=ci(h.peaks[v],m),!h.maskPattern[v]){let P=h.peaks.splice(v,1)[0];H.push({x:P.x,y:P.intensity,width:P.width}),h.mask.splice(v,1),h.mask2.splice(v,1),h.maskPattern.splice(v,1),h.nbPeaks--,C+=ci(P,m)}if(H.length>0){C=C*h.integralData.value/b,h.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=Ke(e,v,f);for(let O of P)u.push(O)}}}Dr(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},h={delta:b.delta,kind:b.kind||"signal",multiplicity:b.multiplicity};g&&(h.peaks=b.peaks.map(H=>{let v={y:H.intensity,...H};return delete v.intensity,v})),b.nmrJs&&(h.js=b.nmrJs),y.signals=[h],p[C]=y}return o&&(p=fr(p)),p}function Ke(e,t,n={}){let{frequencyCluster:i=16,integrationSum:s=100,integralType:o="sum",frequency:a=400,nucleus:r="1H"}=n,l=br(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=br(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,yr.xyIntegration)(e,{from:u.from,to:u.to}):u.value=C}return s>0&&Dr(c,s),c}function ci(e,t){return Math.abs(e.intensity*e.width/t*1.57)}function Dr(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 Gg(e,t,n={}){let{frequency:i=400}=n,s=Tt(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=ri(o,t,{markSolventPeaks:!0}),r=Kg(a);for(let l of s)if(l.signals)for(let m of l.signals){if(!r.includes(m.id))continue;let c=[],g=[];for(let C of a)if(C.signalID===m.id){let{signalID:b,rangeID:y,...h}=C;C.kind==="solvent"?g.push(h):c.push(h)}let d=c.length>0?Ke({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=Ke({x:[],y:[]},g,{integralType:"peak",frequencyCluster:(u-f)*i,frequency:i});l.signals=[...Hr(d),...Hr(p),...l.signals.filter(C=>C.id!==m.id)]}return s}function Kg(e){let t=new Set;for(let n of e)n.kind==="solvent"&&t.add(n.signalID);return Array.from(t)}function Hr(e){let t=[];for(let n of e){let i={id:(0,Or.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 Fr=require("is-any-array"),L=T(require("numeral"));var Sr=require("ml-spectra-processing");function xr(e,t){let n=e.reduce((i,s)=>{if(isNaN(Y[s]))throw new Error(`pattern ${s} is not in ${Object.keys(Y).join(" ")}`);return i+Y[s]},0);if(!Et[n])throw new Error(`The joined pattern from ${e.join(",")} doesn't exist`);return t?.acsFormat?Be[n]:Et[n]}var di=(e,t)=>e.localeCompare(t),Qg=(e,t)=>di(e.diaIDs.sort(di).join(" "),t.diaIDs.sort(di).join(" ")),Pr=(e,t,n)=>Math.abs(e.coupling-t.coupling)<n,ed=(e,t,n)=>Qg(e,t)===0&&Pr(e,t,n);function Qe(e,t={}){let{tolerance:n=.05,ignoreDiaIDs:i=!1,acsFormat:s=!1}=t;return!e.js||e.js.length<2?e:i?(nd(e),vr(e,Pr,{tolerance:n,acsFormat:s})):(td(e),vr(e,ed,{tolerance:n,acsFormat:s}))}function vr(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=xr(r.filter(p=>p.multiplicity).map(p=>p.multiplicity),{acsFormat:s})}catch{e.js.push(...r);continue}let m=(0,Sr.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 td(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 nd(e){if(!e.js)throw new Error("there is not js")}var id={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 sd(e,t={}){t.nucleus||(t.nucleus="1H");let n=t.nucleus.toLowerCase().replace(/[0-9]/g,"");t={...id[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=od(e,t);return s.length>0&&(s+="."),s}function od(e,t){let n=ad(t);n.length===0&&(n="\u03B4 ");let i=[];for(let s of e)Mr(s.kind,t.filter)||rd(s,i,t);return i.length>0?n+i.join(", "):""}function ad(e){let t=[],n=`${gd(e.nucleus)} NMR`;return e.solvent&&t.push(cd(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 rd(e,t,n){let i="",s=[],o=[e.from,e.to];if(e.signals&&(e.signals=e.signals.filter(a=>!Mr(a.kind,n.filter))),e.signals&&e.signals.length>0){let a=e.signals;if(a.length>1){n.ascending===!0&&a.sort((m,c)=>m.delta-c.delta);let r=(0,L.default)(Math.max(...o)),l=(0,L.default)(Math.min(...o));if(i+=`${l.format(n.deltaFormat)}-${r.format(n.deltaFormat)}`,i+=` (${Nr(e,n)}`,a.some(m=>m.multiplicity||m.js&&m.js.length>0))for(let m of a){s=[],m.delta!==void 0&&(i=dd(i),i+=(0,L.default)(m.delta).format(n.deltaFormat));let c={from:Number.MIN_SAFE_INTEGER,to:Number.MAX_SAFE_INTEGER};Vt(c,m,s,n),s.length>0&&(i+=` (${s.join(", ")})`)}i+=")"}else if(s=[],a[0].delta!==void 0)i+=(0,L.default)(a[0].delta).format(n.deltaFormat),Vt(e,a[0],s,n),s.length>0&&(i+=` (${s.join(", ")})`);else{let r=(0,L.default)(Math.max(...o)),l=(0,L.default)(Math.min(...o));i+=`${l.format(n.deltaFormat)}-${r.format(n.deltaFormat)}`,Vt(e,a[0],s,n),s.length>0&&(i+=` (${s})`)}}else{let 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x=e.length-1;x>=0;x--){let{x:S,y:j}=e[x];e[x].x=d+v*S,e[x].y=c+H*j,e[x].minX=d+v*e[x].minX,e[x].minY=c+H*e[x].minY,e[x].maxX=d+v*e[x].maxX,e[x].maxY=c+H*e[x].maxY}let P=[];for(let x=0;x<e.length;x++)for(let S=x;S<e.length;S++)Math.abs(e[x].x-e[S].x)*y<C&&Math.abs(e[x].y-e[S].y)*h<b?P.push(1):P.push(0);let O=(0,Dl.default)(P),D=[];if(O)for(let x of O){let S={id:(0,bl.v4)(),x:{delta:0,nucleus:u,resolution:v},y:{delta:0,nucleus:p,resolution:H},peaks:[]},j=[],M=0;for(let w=0;w<x.length;w++)x[w]===1&&(j.push(e[w]),S.x.delta+=e[w].x*e[w].z,S.y.delta+=e[w].y*e[w].z,M+=e[w].z);S.x.delta/=M,S.y.delta/=M,S.peaks=j,D.push(S)}return D}var Hl=require("@lukeed/uuid");function nn(e){let t=[];for(let n of e){let i=[Number.MAX_VALUE,0],s=[Number.MAX_VALUE,0];for(let o of n.peaks||[])o.minX<i[0]&&(i[0]=o.minX),o.maxX>i[1]&&(i[1]=o.maxX),o.minY<s[0]&&(s[0]=o.minY),o.maxY>s[1]&&(s[1]=o.maxY);t.push({id:(0,Hl.v4)(),x:{from:i[0],to:i[1]},y:{from:s[0],to:s[1]},signals:[n]})}return t}function df(e,t){let n=Di(e,t);return nn(n)}var{parse:ff,stringify:uf}=JSON;function Cf(e,t={}){let{reference:n=0,getZones:i=!1,referenceMaxShiftError:s=.08,tolerances:o=[10,100],nuclei:a=["1H","1H"],observedFrequencies:r=[400,400],jAnalyzer:l={jAxisKey:{jAxis:"y",intensity:"z"}}}=t,m=pf(e,{observedFrequencies:r,tolerances:o,nuclei:a,jAnalyzer:l}),c=[];for(let g of m){let d=g.y.delta;Math.abs(d-n)>s||c.push(g)}return c=Qt(c),i?nn(c):c}function pf(e,t){let{observedFrequencies:n,tolerances:i,nuclei:s,jAnalyzer:o}=t,a={observedFrequencies:n,tolerances:i,nuclei:s,dx:e[0].x.resolution,dy:e[0].y.resolution},r=.02*n[0],l=[];for(let m of e){let c=[];for(let g of m.peaks||[])c.push({...g,width:r});c.sort((g,d)=>g.y-d.y),l.push({nbPeaks:c.length,multiplicity:"",pattern:"",startX:c[0].y-r,stopX:c[c.length-1].y+r,delta:m.y.delta,observe:n[1],integralData:{value:-1,from:Number.MAX_SAFE_INTEGER,to:Number.MIN_SAFE_INTEGER},peaks:c})}for(let m=0;m<e.length;m++){let c=Jt.compilePattern(l[m],o);if(c.maskPattern&&c.multiplicity!=="m"&&c.multiplicity!==""){let g=[];for(let d=c.maskPattern.length-1;d>=0;d--)if(!c.maskPattern[d]){let f=c.peaks.splice(d,1)[0];g.push(f),c.mask.splice(d,1),c.mask2?.splice(d,1),c.maskPattern.splice(d,1),c.nbPeaks--}if(g.length>0){g.reverse();let d=bf(g,a);for(let f of d)l.push(f)}}}return e.sort((m,c)=>c.x.delta-m.x.delta),e}function bf(e,t){let{observedFrequencies:n}=t,i=ff(uf(e)),s=.02*n[0],o=[],a={nbPeaks:i.length,multiplicity:"",pattern:"",startX:i[0].x-s,stopX:i[i.length-1].x+s,delta:0,observe:n[1],integralData:{value:-1,from:Number.MAX_SAFE_INTEGER,to:Number.MIN_SAFE_INTEGER},peaks:[]},r=[],l=0,m=0;for(let c of i)a.nbPeaks++,c.width||(c.width=.02),r.push(c),m+=c.x*c.intensity,l+=c.intensity;return a.delta=m/l,a.peaks=r,o.push(a),o}
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F={};it(F,{DatumKind:()=>ge,Filters1D:()=>he,Filters1DManager:()=>hn,Filters2D:()=>ue,Filters2DManager:()=>zn,MultiplicityPatterns:()=>W,RangeUtilities:()=>pn,SignalKinds:()=>Dm,SignalKindsToInclude:()=>Te,XYAutoPeaksPickingWindowSizeError:()=>$t,apodizationXReIm:()=>rt,apodize:()=>q,carbonImpurities:()=>fg,checkIntegralKind:()=>Ee,checkMultiplet:()=>ti,checkMultiplicity:()=>vg,couplingACSPatterns:()=>Be,couplingPatterns:()=>dt,createApodizationWindowData:()=>le,ctParser:()=>mg,default1DApodization:()=>Ai,fftDirectDimension:()=>Pn,fftIndirectDimension:()=>Nn,findMultiplet:()=>Ve,get13CAssignments:()=>T0,get1DErrorFactor:()=>ze,get1HAssignments:()=>A0,get2DErrorFactor:()=>kn,getAssignments:()=>eg,getBaselineZones:()=>hg,getBaselineZonesByDietrich:()=>Dg,getDatabase:()=>ug,getFrequency:()=>It,getPeakDelta:()=>gt,getShiftX:()=>ce,impurities:()=>Kn,isEmptyMolecule:()=>ri,isMolfileNotEmpty:()=>Eg,isRangeExists:()=>fn,isZoneExists:()=>Tn,mapIntegrals:()=>mn,mapPeaks:()=>gn,mapRanges:()=>un,mapZones:()=>En,markSolventPeaks:()=>$g,matrixToBoxPlot:()=>Hg,matrixToStocsy:()=>xg,normalizeNucleus:()=>Ad,optimizeSignals:()=>Nd,peakToXY:()=>jg,peaksFilterImpurities:()=>ii,peaksToFID:()=>si,peaksToXY:()=>ni,predict:()=>V,predictSpectra:()=>x0,protonImpurities:()=>bg,rangeFromSignal:()=>Ze,rangesToACS:()=>id,rangesToTSV:()=>Cd,rangesToXY:()=>yd,resurrect:()=>Id,signalJoinCouplings:()=>Ke,signalMultiplicityPattern:()=>qe,signals2DToZ:()=>Xn,signalsJoin:()=>Rd,signalsToFID:()=>wd,signalsToRanges:()=>qn,signalsToXY:()=>Ue,simulate1D:()=>Zn,solventSuppression:()=>ai,splitPatterns:()=>_e,translateMultiplet:()=>Sg,updateIntegralsRelativeValues:()=>cn,updateRanges:()=>yn,updateRangesRelativeValues:()=>bn,xBackwardLinearPrediction:()=>an,xForwardLinearPrediction:()=>ln,xreimMultipletAnalysis:()=>Bd,xyAutoPeaksPicking:()=>Ci,xyAutoRangesPicking:()=>Zd,xyCalculateDiffussionCoefficient:()=>Yd,xyCalculateT1:()=>Jd,xyKineticFirstOrder:()=>Vd,xyPeaksOptimization:()=>$d,xyzAutoPhaseCorrection:()=>wn,xyzAutoSignalsPicking:()=>hi,xyzAutoZonesPicking:()=>gf,xyzJResAnalyzer:()=>uf,xyzPhaseCorrection:()=>xt});module.exports=Pl(F);var hn={};it(hn,{applyFilter:()=>ut,applyFilters:()=>Rm,deleteFilter:()=>Am,enableFilter:()=>wm,reapplyFilters:()=>Le});var Ps=require("@lukeed/uuid");function Oi(e){let{x:t,re:n,im:i}=e||{x:[],re:[],im:[]};return{x:t.slice(),re:n.slice(),im:i?.slice()}}function st(e,t){let n=e.filters.findIndex(i=>i.name===t);return e.filters.length===n+1}function ot(e,t){let n=e.filters.findIndex(i=>i.name===t.name);e.filters[n]={...e.filters[n],...t}}var on=require("ml-spectra-processing");var xi=require("ml-spectra-processing");function q(e,t){let{windowData:n,output:i=new Float64Array(e)}=t,s=i.length;if(s!==n.length)throw new RangeError("window function and data should have the same length");for(let o=0;o<s;o++)i[o]*=n[o];return(0,xi.xEnsureFloat64)(i)}var at=require("ml-spectra-processing");function vi(e,t){let n=new Float64Array(t);for(let i=0;i<t;i++)n[i]=e(i);return n}function Si(e,t){let{dw:n}=t,{lineBroadening:i}=e,s=-i*Math.PI*n;return o=>Math.exp(s*o)}function 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Float64Array(n.length).fill(1);for(let[s,o]of Object.entries(t)){let{options:a,apply:r=!0}=o;if(!r)continue;let l=vi(ji({kind:s,options:a},n),n.length);q(i,{windowData:l,output:i})}return(0,at.xDivide)(i,(0,at.xMaxValue)(i),{output:i})}var Fl={updateXDomain:!0,updateYDomain:!0};function Nl(e,t={}){if(!Ri(e))throw new Error("Apodization on dimension 1 is not applicable on this data");let{re:n,im:i}=e.data,{z:s,minX:o,maxX:a}=n,r=i.z,l=s.length,m=[],c=[],g=le({shapes:t,windowOptions:{length:s[0].length,dw:(a-o)/(s[0].length-1)}});for(let p=0;p<l;p++)m.push(q(s[p],{windowData:g})),c.push(q(r[p],{windowData:g}));let d=(0,on.matrixMinMaxZ)(m),f=(0,on.matrixMinMaxZ)(c),u={re:{...n,z:m,minZ:d.min,maxZ:d.max},im:{...i,z:c,minZ:f.min,maxZ:f.max}};Object.assign(e.data,u)}function Ri(e){return!!(e.info.isComplex&&e.info.isFid)}function Ml(e,t){return{once:!0,reduce:t}}var wi={name:"apodizationDimension1",label:"Apodization on Dimension 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an(e,t){let{nbCoefficients:n,nbInputs:i,nbPoints:s}=t;if(e.length<i+n+s)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=[];for(let c=0;c<i;c++){let g=new Float64Array(n);for(let d=0;d<n;d++)g[d]=e[c+d+s+1];o.push(g)}let a=new lt.SVD(o),r=new Float64Array(i);for(let c=0;c<i;c++)r[c]=e[c+s];let l=a.solve(lt.Matrix.from1DArray(r.length,1,r)).to1DArray(),{output:m=Float64Array.from(e)}=t;for(let c=0;c<s;c++){let g=0;for(let d=0;d<l.length;d++)g+=l[d]*m[d+s-c];m[s-c-1]=g}return{output:m,predicted:m.slice(0,s)}}function Ce(e,t){let{re:n,im:i}=e,{nbCoefficients:s,nbPoints:o,nbInputs:a=n.length/2}=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);for(let f=0;f<m-l;f++)c.set([n[f],i[f]],(f+l)*2);an(c,{nbInputs:a*2,nbCoefficients:s,nbPoints:r*2,output:c});let g=new 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Bl={updateXDomain:!0,updateYDomain:!0};function ql(e,t){if(!Zi(e))throw new Error("Digital filter is not applicable on this data");let{digitalFilterValue:n}=t,i=new Float64Array(e.data.re),s=new Float64Array(e.data.im),o=new Float64Array(i.length),a=new Float64Array(s.length),r=Math.floor(n);o.set(i.slice(r)),a.set(s.slice(r)),e.data.re=o,e.data.im=a}function Zi(e){return!!(e.info.isComplex&&e.info.isFid)}function Ll(e,t){return{once:!0,reduce:t}}var Yi={name:"digitalFilter",label:"Digital Filter",domainUpdateRules:Bl,apply:ql,reduce:Ll,isApplicable:Zi};var me=require("ml-spectra-processing"),Xl={updateXDomain:!1,updateYDomain:!1};function Wl(e,t={}){if(!Ui(e))throw new Error("Equally spaced is not applicable on this data");let{from:n,to:i,numberOfPoints:s,exclusions:o}=t,{x:a,re:r,im:l}=e.data,m=(0,me.xyEquallySpaced)({x:a,y:r},{from:n,to:i,numberOfPoints:s,exclusions:o});if(e.data.x=(0,me.xEnsureFloat64)(m.x),e.data.re=(0,me.xEnsureFloat64)(m.y),l){let c=(0,me.xyEquallySpaced)({x:a,y:r},{from:n,to:i,numberOfPoints:s,exclusions:o});e.data.im=(0,me.xEnsureFloat64)(c.y)}}function Ui(e){return!!(e.info.isComplex&&!e.info.isFid)}function Zl(e,t){return{once:!1,reduce:t}}var Ji={name:"equallySpaced",label:"Equally spaced",domainUpdateRules:Xl,apply:Wl,reduce:Zl,isApplicable:Ui};var rn=require("ml-spectra-processing"),Yl={updateXDomain:!1,updateYDomain:!1};function Ul(e,t){if(!_i(e))throw new Error("Exclusion zones filter not applicable on this data");let{x:n,re:i,im:s}=e.data;e.data.re=Float64Array.from((0,rn.xySetYValue)({x:n,y:i},{zones:t}).y),e.data.im=s&&Float64Array.from((0,rn.xySetYValue)({x:n,y:i},{zones:t}).y)}function _i(e){return!!e.info.isFt}function Jl(e,t){return{once:!0,reduce:_l(e.concat(t))}}var Vi={name:"exclusionZones",label:"Exclusion zones",domainUpdateRules:Yl,apply:Ul,reduce:Jl,isApplicable:_i};function 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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 Qm={updateXDomain:!0,updateYDomain:!0};function ec(e,t){if(!_s(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"?Js(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 _s(e){return!!(e.info.isComplex&&e.info.isFid)}function tc(e,t){return{once:!0,reduce:t}}var Vs={name:"fftDimension1",label:"FFT Dimension 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w=M.diaIDs[0],A=M.atoms[0],R=Y0[O](n,A);j+=M.nbAtoms*R,b[O][w]={...M,diaIDIndex:A,allHydrogens:M.nbAtoms*R,protonsCount:R,pathLength:p[A]}}for(let M in b[O])b[O][M].allHydrogens*=100/j;C[O]={nSources:S.length,currentIndex:0,nbAllowedUnAssigned:a[O]||0}}y=Da(y,{restrictionByCS:i,predictions:b,targets:d}),h={};for(let O in y)h[O]=Object.keys(y[O]);let v=J0(u,C,H);u={solutions:new $n.default(Sa),nSolutions:0};let P=Date.now();for(let O of v)Vn({currentAtomTypes:H,restrictionByCS:i,timeout:s,timeStart:P,targets:d,predictions:b,correlations:l,maxSolutions:r,lowerBoundScore:f,possibleAssignmentMap:y,diaIDPeerPossibleAssignment:h},C,O,u)}return U0({store:u,spectra:t,diaIDPeerPossibleAssignment:h,targets:d})}function U0(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 d=c[g];for(let f of d.link){let u=f.signal.id;a[u]||(a[f.signal.id]=va(u,n))}}}let l=[];for(let m of o.elements){let 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V0(e){let{molecule:t,predictedSignals:n,options:i,atomType:s}=e;if(n)return n;let{spectra:o}=await V(t,{predictOptions:i});return o[s==="C"?"carbon":"proton"]?.joinedSignals||[]}var Gn=require("@lukeed/uuid");function Ma(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=Tt(i.ranges);n.push({id:o,info:s,ranges:a})}else{let a=Tt(i.zones);n.push({id:o,info:s,zones:a})}}return n}function $0(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 Tt(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 $0(e),e}var wa=require("nmr-correlation");function ja(e=[]){let t=JSON.parse(JSON.stringify(e)),n=[];for(let i of t){let{id:s,info:o}=i;if(oe(i)){let 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K0(e,t=[]){let n=Q0(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 Ia=K0;function Q0(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 eg(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,ka.ensureHeterotopicChiralBonds)(u);let p=Ma(e.spectra),{targets:C,correlations:b}=Aa(p,c),{assignmentOrder:y}=Ia(b,i);return await Fa({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 tg={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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Ut={compilePattern:(e,t={})=>{let{jAxisKey:n=qg,symRatio:i=2.5}=t,s=Jg(e,{...t,symRatio:i,maxError:zg,iteration:1,jAxisKey:n});if(s.multiplicity="m",s.asymmetric=!0,Lg(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=_g(s,c),d=!1;if(g.length===1&&c===0)d=!0;else if(g.length<=1)continue;let f=Ug(g);a=2**c;let u=null,p=1;for(;!d&&(u=Yg(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 h=Zg(m);d=!0;for(let H=0;H<h.length;H++)h[H].intensity!==u[H]&&(d=!1)}d&&Xg(s,m)}}for(let o of s.peaksComp)o.x/=s.observe,o.width*=s.observe;return s}};function Xg(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=Wg(e,t),e.pattern=e.multiplicity}function Wg(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:Yt[s]}),i+=Yt[s],s=1);let a=t.length-1;o.push({coupling:Math.abs(t[a]),multiplicity:Yt[s]}),i+=Yt[s],e.nmrJs=o}else i="s",Math.abs(e.startX-e.stopX)*e.observe>16&&(i="br s");return i}function Zg(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 Yg(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 Ug(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 Jg(e,t){let n=li(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=li(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 li(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 D=0;D<d.length;D++){let x=a.peaks[D];d[D]={x:x[s]*a.observe,intensity:x[o],width:x.width/a.observe}}for(let D=d.length-2;D>=0;D--)Math.abs(d[D].x-d[D+1].x)<.25&&(d[D].x=d[D].x*d[D].intensity+d[D+1].x*d[D+1].intensity,d[D].intensity=d[D].intensity+d[D+1].intensity,d[D].x/=d[D].intensity,d[D].intensity/=2,d[D].width+=d[D+1].width,d.splice(D+1,1));a.peaksComp=d;let f=d.length,u=new Array(f);a.mask=u;let p=0,C=d.length-1,b=a.delta*a.observe,y=[(d[0].x+d[f-1].x)/2,1],h=Math.min(fr(Math.abs(b-y[0])),t.maxError),H=0;for(let D=0;D<f;D++)u[D]=!0,H+=d[D].intensity;for(;p<=C;){if(u[p]=!0,u[C]=!0,p===C)f>2&&Math.abs(d[p].x-b)>h&&(u[p]=!1);else if(r=Math.max(d[p].intensity,d[C].intensity),l=Math.min(d[p].intensity,d[C].intensity),c=r/l,c>n)d[p].intensity===l?(u[p]=!1,C++):(u[C]=!1,p--);else{let D=Math.abs(d[p].x-b),x=Math.abs(d[C].x-b);Math.abs(D-x)<h?(m=Math.min(d[p].intensity,d[C].intensity),g=Math.min(d[p].width,d[C].width),d[p].intensity=m,d[C].intensity=m,d[p].width=g,d[C].width=g,y=[y[0]+(d[C].x+d[p].x)/2,y[1]+1]):Math.max(D,x)===x?(u[C]=!1,p--):(u[p]=!1,C++)}if(p++,C--,i===1&&(b=ur(d,u),isNaN(b)))return a.symRank=0,a;h=fr(Math.abs(b-y[0]/y[1]))}for(let D=f-1;D>=0;D--)u[D]===!1&&d.splice(D,1);if(b=ur(d),isNaN(b))return a.symRank=0,a;a.delta=b/a.observe;let v=0,P=0;if(d.length>1){for(let D=Math.ceil(d.length/2)-1;D>=0;D--)v+=(3+Math.min(Math.abs(d[D].x-b),Math.abs(d[d.length-1-D].x-b)))/(3+Math.max(Math.abs(d[D].x-b),Math.abs(d[d.length-1-D].x-b)))*d[D].intensity,P+=d[D].intensity;v/=P}else d.length===1&&(v=1);let O=0;for(let D of d)O+=D.intensity;if(v-=(H-O)/H*.12,v>.8&&v<.97&&i<2)return li(a,{...t,maxError:Bg,iteration:2});if(d.length>1){let D;for(let x=Math.ceil(d.length/2)-1;x>=0;x--)D=(d[x].x-d[d.length-1-x].x)/2,d[x].x=b+D,d[d.length-1-x].x=b-D}return a.symRank=v,a}function fr(e){let t=e*2.5;return t<.75&&(t=.75),t>3&&(t=3),t}function _g(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 ur(e,t=[]){let n=0,i=0,s;if(t.length>0)for(let o=0;o<e.length;o++)t[o]&&(s=Cr(e[o]),n+=s,i+=s*e[o].x);else for(let o of e)s=Cr(o),n+=s,i+=s*o.x;return i/n}function Cr(e){return Math.abs(e.intensity*e.width*1.57)}function Vg(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 pr=(e,t,n)=>({id:(0,ci.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 yr(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]=Ut.compilePattern(u[y],{symRatio:i});let h=u[y];if(h.maskPattern&&h.multiplicity!=="m"&&h.multiplicity!==""){Vg(h),C=0,b=0;let H=[];for(let v=h.maskPattern.length-1;v>=0;v--)if(b+=mi(h.peaks[v],m),!h.maskPattern[v]){let P=h.peaks.splice(v,1)[0];H.push({x:P.x,y:P.intensity,width:P.width}),h.mask.splice(v,1),h.mask2.splice(v,1),h.maskPattern.splice(v,1),h.nbPeaks--,C+=mi(P,m)}if(H.length>0){C=C*h.integralData.value/b,h.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)}}}hr(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,ci.v4)(),from:b.integralData.from,to:b.integralData.to,integration:b.integralData.value},h={delta:b.delta,kind:b.kind||"signal",multiplicity:b.multiplicity};g&&(h.peaks=b.peaks.map(H=>{let v={y:H.intensity,...H};return delete v.intensity,v})),b.nmrJs&&(h.js=b.nmrJs),y.signals=[h],p[C]=y}return o&&(p=dr(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=pr(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=pr(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=mi(b,a);p+=b.x*y,C+=y}f.delta=p/C,o==="sum"?u.value=(0,br.xyIntegration)(e,{from:u.from,to:u.to}):u.value=C}return s>0&&hr(c,s),c}function mi(e,t){return Math.abs(e.intensity*e.width/t*1.57)}function hr(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 $g(e,t,n={}){let{frequency:i=400}=n,s=Tt(Zt(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=Gg(a);for(let l of s)if(l.signals)for(let m of l.signals){if(!r.includes(m.id))continue;let c=[],g=[];for(let C of a)if(C.signalID===m.id){let{signalID:b,rangeID:y,...h}=C;C.kind==="solvent"?g.push(h):c.push(h)}let d=c.length>0?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=[...Dr(d),...Dr(p),...l.signals.filter(C=>C.id!==m.id)]}return s}function Gg(e){let t=new Set;for(let n of e)n.kind==="solvent"&&t.add(n.signalID);return Array.from(t)}function Dr(e){let t=[];for(let n of e){let i={id:(0,Hr.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 Pr=require("is-any-array"),L=E(require("numeral"));var vr=require("ml-spectra-processing");function Or(e,t){let n=e.reduce((i,s)=>{if(isNaN(Y[s]))throw new Error(`pattern ${s} is not in ${Object.keys(Y).join(" ")}`);return i+Y[s]},0);if(!dt[n])throw new Error(`The joined pattern from ${e.join(",")} doesn't exist`);return t?.acsFormat?Be[n]:dt[n]}var gi=(e,t)=>e.localeCompare(t),Kg=(e,t)=>gi(e.diaIDs.sort(gi).join(" "),t.diaIDs.sort(gi).join(" ")),Sr=(e,t,n)=>Math.abs(e.coupling-t.coupling)<n,Qg=(e,t,n)=>Kg(e,t)===0&&Sr(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?(td(e),xr(e,Sr,{tolerance:n,acsFormat:s})):(ed(e),xr(e,Qg,{tolerance:n,acsFormat:s}))}function xr(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=Or(r.filter(p=>p.multiplicity).map(p=>p.multiplicity),{acsFormat:s})}catch{e.js.push(...r);continue}let m=(0,vr.xSum)(r.map(p=>p.coupling))/r.length,c=Jt(r.filter(p=>p.atoms).map(p=>p.atoms).flat()),g=Jt(r.filter(p=>p.assignment).map(p=>p.assignment).flat()).join(" "),d=Jt(r.filter(p=>p.diaIDs).map(p=>p.diaIDs).flat()),f=Jt(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 Jt(e){let t=new Set;for(let n of e)t.add(n);return Array.from(t)}function ed(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 td(e){if(!e.js)throw new Error("there is not js")}var nd={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 id(e,t={}){t.nucleus||(t.nucleus="1H");let n=t.nucleus.toLowerCase().replace(/[0-9]/g,"");t={...nd[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=sd(e,t);return s.length>0&&(s+="."),s}function sd(e,t){let n=od(t);n.length===0&&(n="\u03B4 ");let i=[];for(let s of e)Nr(s.kind,t.filter)||ad(s,i,t);return i.length>0?n+i.join(", "):""}function od(e){let t=[],n=`${cd(e.nucleus)} NMR`;return e.solvent&&t.push(md(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 ad(e,t,n){let i="",s=[],o=[e.from,e.to];if(e.signals&&(e.signals=e.signals.filter(a=>!Nr(a.kind,n.filter))),e.signals&&e.signals.length>0){let a=e.signals;if(a.length>1){n.ascending===!0&&a.sort((m,c)=>m.delta-c.delta);let r=(0,L.default)(Math.max(...o)),l=(0,L.default)(Math.min(...o));if(i+=`${l.format(n.deltaFormat)}-${r.format(n.deltaFormat)}`,i+=` (${Fr(e,n)}`,a.some(m=>m.multiplicity||m.js&&m.js.length>0))for(let m of a){s=[],m.delta!==void 0&&(i=gd(i),i+=(0,L.default)(m.delta).format(n.deltaFormat));let c={from:Number.MIN_SAFE_INTEGER,to:Number.MAX_SAFE_INTEGER};_t(c,m,s,n),s.length>0&&(i+=` (${s.join(", ")})`)}i+=")"}else if(s=[],a[0].delta!==void 0)i+=(0,L.default)(a[0].delta).format(n.deltaFormat),_t(e,a[0],s,n),s.length>0&&(i+=` (${s.join(", ")})`);else{let r=(0,L.default)(Math.max(...o)),l=(0,L.default)(Math.min(...o));i+=`${l.format(n.deltaFormat)}-${r.format(n.deltaFormat)}`,_t(e,a[0],s,n),s.length>0&&(i+=` (${s})`)}}else{let 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di=require("gyromagnetic-ratio");function Ad(e){if(e in di.gyromagneticRatio)return e;if(e.toLowerCase()==="proton")return"1H";let t=e.replace(/[^0-9]/g,"");if(!t)return e;for(let n in di.gyromagneticRatio)if(n.includes(t))return n;return e}function Id(e,t={}){let{logger:n}=t,i={info:{dimension:1},ranges:[],acsString:e,normalized:e.replace(/\.\s*$/,"").replace(/[\r\n\t]/g," ").replace(/[;:]/g,",").replace(/\}/g,")").replace(/\{/g,"(").replace(/[\u2011\u2012\u2013\u2014\u2015\u2212]/g,"-")};return Ed(i),kd(i,t),n?.info(`Found: ${i.ranges.length} ranges`),i}function kd(e,t={}){let{logger:n}=t;for(let i of e.parts)if(i.toLowerCase().includes("nmr"))Td(e,i);else{e.info.frequency||(e.info.frequency=400,n?.warn("Frequency not defined, assuming 400 MHz")),e.info.nucleus||(e.info.nucleus="1H",n?.warn("Nucleus not defined, assuming 1H"));let s=Bt(i,{...e.info,logger:n});s&&e.ranges.push(s)}}function Td(e,t){let n=zt(t),i=n.before.replace(/[ -]*nmr[ -]*/i,"").replace(/[ 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x=e.length-1;x>=0;x--){let{x:S,y:j}=e[x];e[x].x=d+v*S,e[x].y=c+H*j,e[x].minX=d+v*e[x].minX,e[x].minY=c+H*e[x].minY,e[x].maxX=d+v*e[x].maxX,e[x].maxY=c+H*e[x].maxY}let P=[];for(let x=0;x<e.length;x++)for(let S=x;S<e.length;S++)Math.abs(e[x].x-e[S].x)*y<C&&Math.abs(e[x].y-e[S].y)*h<b?P.push(1):P.push(0);let O=(0,hl.default)(P),D=[];if(O)for(let x of O){let S={id:(0,pl.v4)(),x:{delta:0,nucleus:u,resolution:v},y:{delta:0,nucleus:p,resolution:H},peaks:[]},j=[],M=0;for(let w=0;w<x.length;w++)x[w]===1&&(j.push(e[w]),S.x.delta+=e[w].x*e[w].z,S.y.delta+=e[w].y*e[w].z,M+=e[w].z);S.x.delta/=M,S.y.delta/=M,S.peaks=j,D.push(S)}return D}var Dl=require("@lukeed/uuid");function tn(e){let t=[];for(let n of e){let i=[Number.MAX_VALUE,0],s=[Number.MAX_VALUE,0];for(let o of n.peaks||[])o.minX<i[0]&&(i[0]=o.minX),o.maxX>i[1]&&(i[1]=o.maxX),o.minY<s[0]&&(s[0]=o.minY),o.maxY>s[1]&&(s[1]=o.maxY);t.push({id:(0,Dl.v4)(),x:{from:i[0],to:i[1]},y:{from:s[0],to:s[1]},signals:[n]})}return t}function gf(e,t){let n=hi(e,t);return tn(n)}var{parse:df,stringify:ff}=JSON;function uf(e,t={}){let{reference:n=0,getZones:i=!1,referenceMaxShiftError:s=.08,tolerances:o=[10,100],nuclei:a=["1H","1H"],observedFrequencies:r=[400,400],jAnalyzer:l={jAxisKey:{jAxis:"y",intensity:"z"}}}=t,m=Cf(e,{observedFrequencies:r,tolerances:o,nuclei:a,jAnalyzer:l}),c=[];for(let g of m){let d=g.y.delta;Math.abs(d-n)>s||c.push(g)}return c=Kt(c),i?tn(c):c}function Cf(e,t){let{observedFrequencies:n,tolerances:i,nuclei:s,jAnalyzer:o}=t,a={observedFrequencies:n,tolerances:i,nuclei:s,dx:e[0].x.resolution,dy:e[0].y.resolution},r=.02*n[0],l=[];for(let m of e){let c=[];for(let g of m.peaks||[])c.push({...g,width:r});c.sort((g,d)=>g.y-d.y),l.push({nbPeaks:c.length,multiplicity:"",pattern:"",startX:c[0].y-r,stopX:c[c.length-1].y+r,delta:m.y.delta,observe:n[1],integralData:{value:-1,from:Number.MAX_SAFE_INTEGER,to:Number.MIN_SAFE_INTEGER},peaks:c})}for(let m=0;m<e.length;m++){let c=Ut.compilePattern(l[m],o);if(c.maskPattern&&c.multiplicity!=="m"&&c.multiplicity!==""){let g=[];for(let d=c.maskPattern.length-1;d>=0;d--)if(!c.maskPattern[d]){let f=c.peaks.splice(d,1)[0];g.push(f),c.mask.splice(d,1),c.mask2?.splice(d,1),c.maskPattern.splice(d,1),c.nbPeaks--}if(g.length>0){g.reverse();let d=pf(g,a);for(let f of d)l.push(f)}}}return e.sort((m,c)=>c.x.delta-m.x.delta),e}function pf(e,t){let{observedFrequencies:n}=t,i=df(ff(e)),s=.02*n[0],o=[],a={nbPeaks:i.length,multiplicity:"",pattern:"",startX:i[0].x-s,stopX:i[i.length-1].x+s,delta:0,observe:n[1],integralData:{value:-1,from:Number.MAX_SAFE_INTEGER,to:Number.MIN_SAFE_INTEGER},peaks:[]},r=[],l=0,m=0;for(let c of i)a.nbPeaks++,c.width||(c.width=.02),r.push(c),m+=c.x*c.intensity,l+=c.intensity;return a.delta=m/l,a.peaks=r,o.push(a),o}