nmr-processing 17.3.1 → 18.0.0

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Files changed (4) hide show
  1. package/nmr-processing.cjs +2 -2
  2. package/nmr-processing.d.ts +15 -70
  3. package/nmr-processing.mjs +2 -2
  4. package/package.json +3 -3
package/nmr-processing.cjs CHANGED
@@ -1,3 +1,3 @@
1
- "use strict";var Vl=Object.create;var at=Object.defineProperty;var $l=Object.getOwnPropertyDescriptor;var Kl=Object.getOwnPropertyNames;var Ql=Object.getPrototypeOf,em=Object.prototype.hasOwnProperty;var rt=(e,n)=>{for(var t in n)at(e,t,{get:n[t],enumerable:!0})},ot=(e,n,t,i)=>{if(n&&typeof n=="object"||typeof n=="function")for(let s of Kl(n))!em.call(e,s)&&s!==t&&at(e,s,{get:()=>n[s],enumerable:!(i=$l(n,s))||i.enumerable});return e},M=(e,n,t)=>(ot(e,n,"default"),t&&ot(t,n,"default")),T=(e,n,t)=>(t=e!=null?Vl(Ql(e)):{},ot(n||!e||!e.__esModule?at(t,"default",{value:e,enumerable:!0}):t,e)),tm=e=>ot(at({},"__esModule",{value:!0}),e);var P={};rt(P,{DatumKind:()=>ce,Filters1D:()=>ve,Filters1DManager:()=>Si,Filters2D:()=>ye,Filters2DManager:()=>vi,MultiplicityPatterns:()=>$,RangeUtilities:()=>qn,SignalKinds:()=>ic,SignalKindsToInclude:()=>Ye,XYAutoPeaksPickingWindowSizeError:()=>Vt,apodizationXReIm:()=>xt,apodize:()=>q,carbonImpurities:()=>Hc,checkIntegralKind:()=>Ge,checkMultiplicity:()=>Jg,couplingACSPatterns:()=>We,couplingPatterns:()=>ht,createApodizationWindowData:()=>me,default1DApodization:()=>so,fftDirectDimension:()=>Un,fftIndirectDimension:()=>Gn,findMultiplet:()=>oi,findPivot:()=>gi,get13CAssignments:()=>zm,get1DErrorFactor:()=>Je,get1HAssignments:()=>km,get2DErrorFactor:()=>ti,getAssignments:()=>nc,getBaselineZones:()=>v0,getBaselineZonesByDietrich:()=>M0,getDatabase:()=>Sc,getFrequency:()=>pt,getPeakDelta:()=>Mt,getShiftX:()=>pe,impurities:()=>xn,isEmptyMolecule:()=>ui,isMolfileNotEmpty:()=>su,isRangeExists:()=>In,isZoneExists:()=>ni,mapIntegrals:()=>kn,mapPeaks:()=>Tn,mapRanges:()=>En,mapZones:()=>ii,markSolventPeaks:()=>du,matrixToBoxPlot:()=>Ug,matrixToStocsy:()=>Gg,normalizeNucleus:()=>Qu,optimizeSignals:()=>Gu,parseCT:()=>Dc,peakToXY:()=>Qg,peaksFilterImpurities:()=>ri,peaksToFID:()=>li,peaksToXY:()=>ai,predict:()=>U,predictSpectra:()=>Mm,protonImpurities:()=>Pc,rangeFromSignal:()=>qe,rangesToACS:()=>xu,rangesToTSV:()=>Iu,rangesToXY:()=>Eu,reimComplexBackwardLinearPrediction:()=>ue,resurrect:()=>ef,signalJoinCouplings:()=>Qe,signalMultiplicityPattern:()=>Ve,signals2DToZ:()=>yn,signalsJoin:()=>$u,signalsToFID:()=>Ku,signalsToRanges:()=>gn,signalsToXY:()=>Le,simulate1D:()=>pn,solventSuppression:()=>ci,splitPatterns:()=>ge,translateMultiplet:()=>Vg,updateIntegralsRelativeValues:()=>zn,updateRanges:()=>Ln,updateRangesRelativeValues:()=>Xn,xBackwardLinearPrediction:()=>of,xForwardLinearPrediction:()=>Nn,xreimMultipletAnalysis:()=>rf,xyAutoPeaksPicking:()=>nt,xyAutoRangesPicking:()=>uf,xyCalculateDiffussionCoefficient:()=>ff,xyCalculateT1:()=>df,xyGetPivot:()=>hf,xyKineticFirstOrder:()=>yf,xyPeaksOptimization:()=>bf,xyzAutoPhaseCorrection:()=>Kn,xyzAutoSignalsPicking:()=>Oi,xyzAutoZonesPicking:()=>jf,xyzJResAnalyzer:()=>Af,xyzPhaseCorrection:()=>Tt});module.exports=tm(P);M(P,require("gyromagnetic-ratio"),module.exports);var Mi=require("ml-spectra-processing");function q(e,n){let{windowData:t,output:i=new Float64Array(e)}=n,s=i.length;if(s!==t.length)throw new RangeError("window function and data should have the same length");for(let o=0;o<s;o++)i[o]*=t[o];return(0,Mi.xEnsureFloat64)(i)}var lt=require("ml-spectra-processing");function Ri(e,n){let t=new Float64Array(n);for(let i=0;i<n;i++)t[i]=e(i);return t}function Ni(e,n){let{dw:t}=n,{lineBroadening:i}=e,s=-i*Math.PI*t;return o=>Math.exp(s*o)}function ji(e,n){let{dw:t,length:i}=n,{lineBroadening:s,lineBroadeningCenter:o}=e;if(o>1||o<0)throw new Error("The lineBroadeningCenter of gaussian shape should be inside of the window function: 0 - 1");let a=Math.PI*s*t,r=o*(i-1);return l=>Math.exp(-1*((r-l)*a)**2)}function Ai(e,n){return ln({exponent:1,...e},n)}function ln(e,n){let{length:t}=n,{exponent:i,offset:s}=e;if(t===void 0)throw new Error("length options should exists for sineBell shape");let o=Math.PI*s,a=Math.PI*(1-s)/(t-1);return r=>Math.sin(o+a*r)**i}function wi(e,n){return ln({...e,exponent:2},n)}function Ii(e,n){let{length:t,dw:i}=n,s=-i/e.lineBroadening;return o=>{let a=Math.exp(s*o);return a/(a**2+Math.exp(-s*(o-t))**2)}}function ki(e,n){let{kind:t,options:i}=e;switch(t){case"exponential":return Ni(i,n);case"gaussian":return ji(i,n);case"sineBell":return Ai(i,n);case"sineSquare":return wi(i,n);case"traf":return Ii(i,n);default:throw new Error(`Unknown distribution ${t}`)}}function me(e){let{shapes:n,windowOptions:t}=e,i=new Float64Array(t.length).fill(1);for(let[s,o]of Object.entries(n)){let{options:a,apply:r=!0}=o;if(!r)continue;let l=Ri(ki({kind:s,options:a},t),t.length);q(i,{windowData:l,output:i})}return(0,lt.xDivide)(i,(0,lt.xMaxValue)(i),{output:i})}var Ds=require("@lukeed/uuid");var ns=require("openchemlib-utils");var Xi=require("openchemlib/full");var be=require("@lukeed/uuid"),zi=require("ml-hclust"),Bi=require("ml-matrix"),mn=require("openchemlib/full");var Ti=require("@lukeed/uuid");function mt(e,n={}){let t=n.output||structuredClone(e);for(let i of t)i.id=(0,Ti.v4)();return t}var nm={h:"1H",c:"13C"};function Ei(e){return Object.values(e).map(n=>nm[n.toLowerCase()])}function im(e){if(!e.from||!e.to)throw new Error("options from and to are mandatory")}async function he(e,n){im(n);let{from:t,to:i,minLength:s=0,maxLength:o,predictions:a,includeDiagonal:r=!1}=n,l={...n.joinDistance,H:.05,C:.5},{correlationPaths:m=sm(e,{fromLabel:t,toLabel:i,minLength:s,maxLength:o})}=n,c=e.getGroupedDiastereotopicAtomIDs()||[],g=[];for(let D of c||[])g.push({...D,pathInfo:structuredClone(m[D.atoms[0]])});let u=a[i],f=a[t];if(!f||!u)throw new Error("predictions are not availaible");let p={x:f,y:u},d={x:{},y:{}};for(let D in d)for(let h of p[D].joinedSignals){if(!h.diaIDs)throw new Error("Signal has not diaIDs");d[D][h.diaIDs[0]]=h}let C={};for(let D of g){let h=D.pathInfo;if(h.paths.length===0||!d.x[h.oclID])continue;let O=h.paths;for(let v of O){if(!d.y[m[v.to].oclID])continue;let x={x:h,y:m[v.to]},H=`${x.x.oclID}-${x.y.oclID}`;if(H===`${h.oclID}-${h.oclID}`||C[H])continue;let S={id:(0,be.v4)(),x:0,y:0,z:100},F={id:(0,be.v4)(),x:{delta:0,diaIDs:[],atoms:[]},y:{delta:0,diaIDs:[],atoms:[]},peaks:[]};for(let N of["x","y"]){let R=x[N].oclID;S[N]=d[N][R].delta,F[N].delta=d[N][R].delta,F[N].diaIDs=[R];let{atoms:j}=d[N][R];j&&(F[N].atoms=j)}F.peaks=[S],C[H]=F}}r&&am(C,{paths:m,signalsByDiaID:d});let y=Object.values(C),b=rm(y,{joinDistance:l,from:t,to:i});return{nuclei:Ei({from:t,to:i}),joinedSignals:y,signals:om(y),zones:b}}function sm(e,n){let{fromLabel:t,toLabel:i,minLength:s,maxLength:o=Number.MAX_SAFE_INTEGER}=n,a=e.diaIDs,r=e.moleculeWithH,l=e.distanceMatrix,m=mn.Molecule.getAtomicNoFromLabel(t),c=mn.Molecule.getAtomicNoFromLabel(i),g=[];for(let u=0;u<r.getAllAtoms();u++){let f={oclID:a[u],paths:[]};for(let p=0;p<r.getAllAtoms();p++){if(u===p||r.getAtomicNo(p)!==c||r.getAtomicNo(u)!==m)continue;let d=l[u][p];d>=s&&d<=o&&f.paths.push({from:u,to:p})}g.push(f)}return g}function om(e){let n=[];for(let t of e)for(let i of t.x.atoms||[])for(let s of t.y.atoms||[]){let o=structuredClone(t);o.x.atoms=[i],o.y.atoms=[s],n.push(o)}return mt(n)}function am(e,n){let{paths:t=[],signalsByDiaID:i}=n;for(let s of t){let o=s.oclID;if(!i.x[o]||e[`${o}-${o}`])continue;let a=i.x[o].delta,r=i.y[o].delta,l={id:(0,be.v4)(),x:{delta:a,diaIDs:[o],atoms:i.x[o].atoms},y:{delta:r,diaIDs:[o],atoms:i.y[o].atoms},peaks:[{id:(0,be.v4)(),x:a,y:r,z:1,minX:a,maxX:a,minY:r,maxY:r}]};e[`${s.oclID}-${s.oclID}`]=l}}function rm(e,n){if(e.length===0)return[];let{joinDistance:t,from:i,to:s}=n,o=new Bi.Matrix(e.map(p=>[p.x.delta,p.y.delta])),a=o.minColumn(0),r=o.maxColumn(0),l=o.minColumn(1),m=o.maxColumn(1);o.mulColumn(0,1/(r-a)),o.mulColumn(1,1/(m-l));let c=Math.hypot(t[i]/(r-a),t[s]/(m-l)),g=(0,zi.agnes)(o.to2DArray(),{method:"centroid"}),u=qi([g],c),f=[];for(let p of u){let d=[];p.isLeaf&&d.push(e[p.index]);for(let C of p.children)for(let y of C.indices())d.push(e[y]);f.push({id:(0,be.v4)(),...lm(d,{joinDistance:t,from:i,to:s}),signals:d})}return f}function lm(e,n){let{joinDistance:t,from:i,to:s}=n,o=Number.MAX_SAFE_INTEGER,a=Number.MAX_SAFE_INTEGER,r=Number.MIN_SAFE_INTEGER,l=Number.MIN_SAFE_INTEGER;for(let m of e)m.x.delta<o&&(o=m.x.delta),m.x.delta>r&&(r=m.x.delta),m.y.delta<a&&(a=m.y.delta),m.y.delta>l&&(l=m.y.delta);return{x:{from:o-t[i],to:r+t[i]},y:{from:a-t[s],to:l+t[s]}}}function qi(e,n){let t=e.length;for(let i=0;i<e.length;i++){let s=e[i];s.height>n&&(e.push(...s.children),e.splice(i--,1))}return e.length<t?qi(e,n):e}async function Li(e,n){let{minLength:t,maxLength:i,predictions:{H:s},includeDiagonal:o=!0,minCoupling:a=1.5}=n;if(!s)throw new Error("prediction is not availaible");let r={...n,from:"H",to:"H",includeDiagonal:o};return(!t||!i)&&(r.correlationPaths=mm(e,s,a)),he(e,r)}function mm(e,n,t){let i=e.diaIDs,s=[],o={},a=n.signals;for(let m of a){let c=m.diaIDs[0];o[c]??={};for(let g of m.js){if(!g.diaIDs||g.diaIDs.length===0)throw new Error("should contains assigned coupling by atoms");let u=g.diaIDs[0];o[c][u]=Math.max(g.coupling,o[c][u]??Number.MIN_SAFE_INTEGER)}}let r=e.moleculeWithH,l=Xi.Molecule.getAtomicNoFromLabel("H");for(let m=0;m<r.getAllAtoms();m++){let c={oclID:i[m],paths:[]};for(let g=0;g<r.getAllAtoms();g++)m!==g&&r.getAtomicNo(g)===l&&r.getAtomicNo(m)===l&&o[i[m]]?.[i[g]]>=t&&c.paths.push({from:m,to:g});s.push(c)}return s}var Yi=require("@lukeed/uuid");var $=[{label:"singlet",value:"s",multiplicity:1,names:[]},{label:"doublet",value:"d",multiplicity:2,names:[]},{label:"triplet",value:"t",multiplicity:3,names:[]},{label:"quartet",value:"q",multiplicity:4,names:[]},{label:"quintet",value:"i",acs:"quint",multiplicity:5,names:["quint","qui","qnt","pentet","pnt","pent"]},{label:"sextet",value:"h",multiplicity:6,names:["x","sxt","sext","hexuplet","hex"]},{label:"septet",value:"p",acs:"sept",multiplicity:7,names:["sept","spt","heptet","hpt","hept"]},{label:"octet",value:"o",multiplicity:8,names:["oct"]},{label:"nonet",value:"n",multiplicity:9,names:["non"]},{label:"multiplet",value:"m",multiplicity:null,names:["massive"]}];var cn={};for(let{value:e,multiplicity:n,names:t}of $){n&&(cn[e]=n-1);for(let i of t)n&&(cn[i]=n-1)}var W=cn;function qe(e,n={}){let{nucleus:t="1H",frequency:i=400}=n,{tolerance:s=cm(t)/i}=n,o=0,{js:a=[],multiplicity:r}=e;if(a.length>0)for(let l of a){let{coupling:m,multiplicity:c="d"}=l;o+=W[c]*m/i}else r==="m"?o=16/i:(r==="b"||r==="br s")&&(o=7/i);return o=s+o/2,{from:e.delta-o,to:e.delta+o}}function cm(e){switch(e.toUpperCase()){case"1H":return 1.5;case"13C":return 3;default:return 2}}function gm(e){for(let n of e)if(!n.nbAtoms)throw new Error("nbAtoms is mandatory")}function gn(e,n={}){gm(e);let{tolerance:t=.05,frequency:i=400}=n,s=e.map(r=>({original:r}));for(let r of s){let l=qe(r.original,{frequency:i,tolerance:t});r.from=l.from,r.to=l.to}s=s.sort((r,l)=>r.from-l.from);let o=[],a={};for(let r of s)a.from===void 0||r.from>a.to?(a={id:(0,Yi.v4)(),from:r.from,to:r.to,integration:r.original.nbAtoms,signals:[r.original]},o.push(a)):(a.integration+=r.original.nbAtoms,r.to>a.to&&(a.to=r.to),a.signals.push(r.original));return o}function Wi(e){let n={};for(let t of e){Zi(t);let i=t.diaIDs[0];n[i]?(n[i].nbAtoms+=t.nbAtoms,n[i].atoms.push(...t.atoms)):n[i]=structuredClone(t)}return mt(Object.values(n))}function Ui(e,n){async function t(i){let s=await fetch(n,{headers:{accept:"application/json","content-type":"application/json"},method:"POST",body:JSON.stringify({molfile:i.toMolfile({version:3})})});if(s.status!==200){let a=await s.text();throw new Error(`${s.statusText}: ${a}`)}let{data:o}=await s.json();return{nucleus:o.nucleus,joinedSignals:o.joinedSignals??[],signals:o.signals??[],ranges:o.ranges??[]}}return Object.defineProperty(t,"name",{value:`default${e[0].toUpperCase()}${e.slice(1)}Predictor`}),t}var _i=Ui("proton","https://nmr-prediction.service.zakodium.com/v1/predict/proton"),Gi=Ui("carbon","https://nmr-prediction.service.zakodium.com/v1/predict/carbon");async function ct(e,n,t){if(typeof t=="function"){let s=await t(e);if(s)return s}let i=await n(e);return typeof t=="function"&&await t(e,i),i}var Ji=require("@lukeed/uuid");function Vi(e,n,t){let{maxSphereSize:i,atomLabel:s}=t,o=[];for(let a=0;a<e.length;a++){let r=e[a];if(s&&r.atomLabel!==s)continue;let l,m=null;for(let p=i;p>=0;p--)if(n[p]?.[r.hoses[p]]){l=n[p][r.hoses[p]],m=p;break}let{delta:c,statistics:g}=um(l),u;m!==null&&(u={sphere:m,hose:r.hoses[m]});let f={id:(0,Ji.v4)(),diaIDs:[r.idCode],delta:c??Number.NaN,atoms:[a],nbAtoms:1,multiplicity:"s",statistics:g,metadata:u,js:[]};o.push(f)}return o}function um(e){let n=null;return typeof e=="number"?(n=e,{delta:n}):e?Array.isArray(e)?(n=e[0],{delta:n}):(n=e.median,{delta:n,statistics:e}):{delta:null}}function Zi(e){if(!e.atoms)throw new Error("There is no atoms");if(!e.diaIDs)throw new Error("There is no diaIDs");if(!e.nbAtoms)throw new Error("There is no nbAtoms")}async function $i(e,n={}){let{database:t,predictor:i=Gi,cache:s}=n;if(e.molecule.getAllAtoms()===0)return{nucleus:"13C",joinedSignals:[],signals:[],ranges:[]};if(!t)return ct(e,i,s);let o=t.length-1,{maxSphereSize:a=o}=n;a>o&&(a=o);let r=e.hoseCodes,l=e.diaIDsAndInfo.map((g,u)=>({...g,hoses:r[u]})),m=Vi(l,t,{maxSphereSize:a,atomLabel:"C"}),c=Wi(m);return{nucleus:"13C",joinedSignals:c,signals:m,ranges:gn(c)}}async function Ki(e,n){let{minLength:t=2,maxLength:i=3,joinDistance:s}=n;return he(e,{...n,from:"H",to:"C",minLength:t,maxLength:i,joinDistance:s})}async function Qi(e,n){let{minLength:t=1,maxLength:i=1,joinDistance:s}=n;return he(e,{...n,from:"H",to:"C",minLength:t,maxLength:i,joinDistance:s})}async function es(e,n={}){if(e.molecule.getAllAtoms()===0)return{nucleus:"1H",joinedSignals:[],signals:[],ranges:[]};let{predictor:t=_i,cache:i}=n;return ct(e,t,i)}function un(e,n){if(e in n)return!0;let t="hsqc"in n||"hmbc"in n;return e==="C"?t:e==="H"?t||"cosy"in n:!1}var fm={cosy:{predictor:Li,required:["H"],message:"Proton prediction is missing so COSY could not be generated."},hsqc:{predictor:Qi,required:["H","C"],message:"Carbon and / or proton prediction is missing so HSQC could not be generated."},hmbc:{predictor:Ki,required:["H","C"],message:"Carbon and / or proton prediction is missing so HMBC could not be generated."}};async function U(e,n={}){let{logger:t,joinDistance:i={H:.05,C:.5},predictOptions:s={H:{},C:{},hsqc:{},hmbc:{},cosy:{}}}=n,o=new ns.TopicMolecule(e),a=un("H",s)?await es(o,{...s?.H}):void 0,r=un("C",s)?await $i(o,s?.C):void 0,l={},m=o.diaIDs,c={};ts(a,m)&&(c.H=a,"H"in s&&(l.proton=a)),ts(r,m)&&(c.C=r,"C"in s&&(l.carbon=r));let u=["cosy","hsqc","hmbc"].filter(p=>p in s).map(async p=>{let{predictor:d,required:C,message:y}=fm[p];if(C.every(b=>b in c)){let b=await d(o,{predictions:c,...s[p],joinDistance:i});return{key:p,result:b}}else t&&t.warn(y);return{key:p,result:void 0}}),f=await Promise.all(u);for(let{key:p,result:d}of f)d&&(l[p]=d);return{diaIDs:o.diaIDs,hoses:o.hoseCodes,distanceMatrix:o.distanceMatrix,moleculeWithHydrogens:o.moleculeWithH,groupedDiaIDs:o.getGroupedDiastereotopicAtomIDs()||[],molfile:o.toMolfile(),molfileWithH:o.toMolfileWithH(),spectra:l}}function ts(e,n=[]){if(!e||e.ranges.length===0)return!1;let{signals:t}=e;for(let i of t)if(!i.diaIDs?.every(o=>n.includes(o)))return!1;return!0}var He=require("ml-spectra-processing");function De(e){let n=structuredClone(e),t=e.reduce((i,s)=>{let{atoms:o=[]}=s;return Math.max(...o,i)},0)+1;for(let[i,s]of e.entries()){let{js:o=[],atoms:a=[t++]}=s,{newCouplings:r,tempSignals:l}=pm(o,a,t+e.length);l.length>0&&n.push(...l),n[i].js=r,n[i].atoms=a}return n.sort((i,s)=>i.delta-s.delta)}function pm(e,n,t){let i=[];return{newCouplings:e.reduce((o,a)=>{let{atoms:r=[],multiplicity:l,coupling:m}=a;if(r.length===0&&m&&l){let c=[],g=W[l];for(let u=0;u<g;u++)t++,c.push({coupling:m,multiplicity:"d",atoms:[t]}),i.push(dm(m,[t],n));o.push(...c)}else o.push(a);return o},[]),tempSignals:i}}function dm(e,n,t){return{delta:1e5,atoms:n,js:[{coupling:e,atoms:t}]}}var ss=require("ml-matrix");var gt=require("ml-matrix"),is=T(require("ml-simple-clustering"));function K(e){let{couplingConstants:n,connectivity:t}=e,i=gt.Matrix.checkMatrix(n),s=t?gt.Matrix.checkMatrix(t):Cm(i),{levels:o=Array.from({length:s.rows},()=>2),clusters:a=(0,is.default)(s.to2DArray(),{out:"indexes"})}=e;return{...e,levels:o,clusters:a,connectivity:s,couplingConstants:i}}function Cm(e){let n=gt.Matrix.ones(e.rows,e.rows);for(let t=0;t<e.rows;t++)for(let i=t;i<e.columns;i++)e.get(t,i)===0&&(n.set(t,i,0),n.set(i,t,0));return n}function ym(e){for(let n of e){if(!n.js)throw new Error("there is not js");if(!n.atoms)throw new Error("there is not atoms");for(let t of n.js)if(!t.atoms)throw new Error("there is not atoms")}}function Q(e){ym(e);let n=e.length,t=[],i=ss.Matrix.zeros(n,n),s={};for(let o=0;o<n;o++){t.push(e[o].delta);let a=e[o].atoms[0];s[a]=o}for(let o=0;o<n;o++){let{atoms:a,js:r}=e[o],l=a[0];for(let m of r){let{coupling:c,atoms:g}=m,u=g[0];i.set(s[l],s[u],c),i.set(s[u],s[l],c)}}return K({couplingConstants:i,chemicalShifts:t})}var ms=require("spectrum-generator");var ls=T(require("binary-search")),ft=require("ml-matrix"),L=require("ml-sparse-matrix");var os=require("ml-sparse-matrix");function as(e){let n=(e-1)/2,t=[],i=[];for(let m=0;m<e;m++)t.push(e-1-m-n),i.push(Math.sqrt(n*(n+1)-t[m]*(t[m]+1)));let s=fn(i,1,e,e);for(let m=0;m<e;m++)i[m]=Math.sqrt(n*(n+1)-t[m]*(t[m]-1));let o=fn(i,-1,e,e),a=s.clone().add(o).mul(.5),r=o.clone().mul(-1).add(s).mul(-.5),l=fn(t,0,e,e);return{x:a,y:r,z:l,m:o,p:s}}function fn(e,n,t,i){let s=new os.SparseMatrix(t,i,{initialCapacity:20});for(let o=0;o<e.length;o++)o-n>=0&&o-n<t&&o<i&&s.set(o-n,o,e[o]);return s}var bm=as(2);function Xe(e){return e===2?bm:as(e)}var ut=.01;function ee(e,n={}){let{lineWidth:t=1,maxClusterSize:i=8,frequency:s=400}=n,o=K(e),a=o.chemicalShifts.slice();for(let m=0;m<a.length;m++)a[m]=a[m]*s;let r=o.levels,l=[];for(let m of o.clusters){let c=m.map(C=>C<0?-C-1:C),g=1,u=0,f=[],p=[];if(m.length>i){let C=0;for(;m[C++]<0;);C=m[C-1],f.push(-a[C]);for(let y=0;y<m.length;y++)if(m[y]<0){let b=o.couplingConstants.get(C,c[y])/2,D=f.length;for(let h=0;h<D;h++)f.push(f[h]+b),f[h]-=b}f.sort((y,b)=>y-b),u=f.length,g=1;for(let y=0;y<u;y++)p.push(1)}else{let C=hm(a,o.couplingConstants,r,o.connectivity,c),y=C.rows,b=new ft.EVD(C),D=b.eigenvectorMatrix,h=b.realEigenvalues,O=new L.SparseMatrix(y,y),v=m.length;g=0;for(let R=0;R<v;R++){let j=Xe(r[c[R]]),w=1;for(let E=0;E<R;E++)w*=r[c[E]];let A=L.SparseMatrix.eye(w);w=1;for(let E=R+1;E<v;E++)w*=r[c[E]];let I=L.SparseMatrix.eye(w),k=A.kroneckerProduct(j.m).kroneckerProduct(I);m[R]>=0?(O.add(k.mul(m[R]+1)),g++):O.add(k.mul(m[R]))}let x=ft.Matrix.zeros(y,y);O.forEachNonZero((R,j,w)=>{if(w>0)for(let A=0;A<D.columns;A++){let I=D.get(j,A);I!==0&&x.set(R,A,x.get(R,A)+I)}return w});let H=x.clone();O.forEachNonZero((R,j,w)=>{if(w<0)for(let A=0;A<D.columns;A++){let I=D.get(j,A);I!==0&&H.set(R,A,H.get(R,A)+I)}return w});let S=D.transpose();x=S.mmul(x);let F=new L.SparseMatrix(x.to2DArray(),{threshold:ut});rs(F,ut),H=S.mmul(H);let N=new L.SparseMatrix(H.to2DArray(),{threshold:ut});N.forEachNonZero((R,j,w)=>w),rs(N,ut),N.forEachNonZero((R,j,w)=>{let A=x.get(R,j);A=Math.min(Math.abs(A),Math.abs(w)),A*=A,u+=A;let I=h[R]-h[j],k=(0,ls.default)(f,I,(E,V)=>E-V);k<0?(f.splice(-1-k,0,I),p.splice(-1-k,0,A)):p[k]+=A})}let d=f.length;if(d>0){g/=u;let C=t/64,y=f[0],b=p[0],D=1;for(let h=1;h<d;h++)Math.abs(f[h]-y/D)<C?(b+=p[h],y+=f[h],D++):(l.push({x:-y/D/s,y:b*g}),y=f[h],b=p[h],D=1);l.push({x:-y/D/s,y:b*g})}}return l.filter(m=>m.x<1e3)}function rs(e,n){e.forEachNonZero((t,i,s)=>Math.abs(s)<=n?0:s)}function hm(e,n,t,i,s){let o=1;for(let r of s)o*=t[r];let a=new L.SparseMatrix(o,o);for(let r=0;r<s.length;r++){let l=s[r],m=Xe(t[l]),c=1;for(let d=0;d<r;d++)c*=t[s[d]];let g=L.SparseMatrix.eye(c);c=1;for(let d=r+1;d<s.length;d++)c*=t[s[d]];let u=L.SparseMatrix.eye(c),f=e[l],p=g.kroneckerProduct(m.z).kroneckerProduct(u);a.add(p.mul(f));for(let d=0;d<s.length;d++){let C=s[d];if(i.get(l,C)===1){let y=Xe(t[C]),b=1;for(let v=0;v<d;v++)b*=t[s[v]];let D=L.SparseMatrix.eye(b);b=1;for(let v=d+1;v<s.length;v++)b*=t[s[v]];let h=L.SparseMatrix.eye(b),O=g.kroneckerProduct(m.x).kroneckerProduct(u).mmul(D.kroneckerProduct(y.x).kroneckerProduct(h));O.add(g.kroneckerProduct(m.y).kroneckerProduct(u).mul(-1).mmul(D.kroneckerProduct(y.y).kroneckerProduct(h))),O.add(g.kroneckerProduct(m.z).kroneckerProduct(u).mmul(D.kroneckerProduct(y.z).kroneckerProduct(h))),a.add(O.mul(n.get(l,C)/2))}}}return a}function pn(e,n={}){let{lineWidth:t=1,frequency:i=400,from:s=0,to:o=10,nbPoints:a=16*1024,noise:r,baseline:l,shape:m={kind:"gaussian"}}=n,c=K(e),g=t/i,u=ee(c,n);return(0,ms.generateSpectrum)(u,{generator:{from:s,to:o,nbPoints:a},peakOptions:{shape:m,width:g},noise:r,baseline:l})}var gs=require("ml-hclust"),us=require("ml-matrix");function te(e,n={}){let t=K(e),{chemicalShifts:i,couplingConstants:s,connectivity:o}=t,{frequency:a=400,maxClusterSize:r=8}=n,l=Dm(i,s,a),m=(0,gs.agnes)(l,{method:"single",isDistanceMatrix:!0}),c=[],g=i.length;dn(m,c,{maxClusterSize:r,force:!1,nSpins:g,connectivity:o});let u=Hm(c,r),f=u.length,p=[];for(let d=0;d<f;d++){let C=[];for(let y=0;y<g;y++){let b=u[d][y];b!==0&&C.push(b<0?-(y+1):y)}p.push(C)}return p}function dn(e,n,t){let{maxClusterSize:i,force:s,nSpins:o,connectivity:a}=t;if(!s&&e.size<=i)n.push(cs(e.indices(),o));else for(let r of e.children)if(r.size<=i){let l=cs(r.indices(),o),m=0;for(let c=0;c<o;c++)if(l[c]===1){for(let g=0;g<o;g++)a.get(c,g)===1&&l[g]===0&&(l[g]=-1,m++);m++}m<=i?n.push(l):r.index<0?dn(r,n,{maxClusterSize:i,force:!0,nSpins:o,connectivity:a}):(l[r.index]=2,n.push(l))}else dn(r,n,{maxClusterSize:i,force:!1,nSpins:o,connectivity:a})}function Dm(e,n,t){let i=n.rows,s=n.columns,o=us.Matrix.zeros(i,i);for(let a=0;a<i;a++)for(let r=a;r<s;r++){let l=n.get(a,r);if(e[a]-e[r]!==0){let m=1-Math.abs(l/((e[a]-e[r])*t));o.set(a,r,m),o.set(r,a,m)}else a===r||l!==0||(o.set(a,r,1),o.set(r,a,1))}return o.to2DArray()}function Hm(e,n){for(let t=e.length-1;t>=0;t--){let i=e[t],s=i.length,o=0;for(;o<s&&i[o++]!==-1;);if(!(o>=s))for(let a=e.length-1;a>=t+1;a--){let r=e[a],l=0,m=0;for(let c=0;c<s;c++)i[c]*r[c]===-1&&m++,(i[c]!==0||r[c]!==0)&&l++;if(m>0&&l<=n){for(let c=0;c<s;c++)r[c]===1?i[c]=1:r[c]===-1&&i[c]!==1&&(i[c]=-1);e.splice(a,1)}}}return e}function cs(e,n){let t=new Int16Array(n);for(let i of e)t[i]=1;return t}function xm(e){for(let n of e){if(!n.js)throw new Error("There is not js");if(!n.atoms)throw new Error("There is not atoms");for(let t of n.js)if(!t.atoms)throw new Error("There is not atoms")}}function Le(e,n={}){let t=De(e);xm(t);let{frequency:i=400,shape:s={kind:"gaussian"},from:o=0,to:a=10,lineWidth:r=1,nbPoints:l=16*1024,maxValue:m=1e8,maxClusterSize:c=8,...g}=n;if(t.length===0)return{x:(0,He.xSequentialFillFromTo)({from:o,to:a,size:l}),y:new Float64Array(l)};let u=Q(t);u.clusters=te(u,{frequency:i,maxClusterSize:c});let f=pn(u,{frequency:i,from:o,to:a,nbPoints:l,lineWidth:r,shape:s,maxClusterSize:c,...g});return m&&(0,He.xIsMonotonic)(f.y)===0&&(f.y=(0,He.xRescale)(f.y,{max:m})),f}var Cn=require("gyromagnetic-ratio");function pt(e,n){let{nucleus:t,frequency:i}=n,s=(0,Cn.getGyromagneticRatio)(e),o=(0,Cn.getGyromagneticRatio)(t);if(!o||!s)throw new Error(`${e} or ${t} is not supported`);return i*s/o}function dt(e,n){return typeof e=="string"?pt(e,{nucleus:"1H",frequency:n}):e[0]===e[1]?`${n},${n}`:`${n},${pt(e[1],{nucleus:e[0],frequency:n})}`}function fs(e,n){let{nbPoints:t,lineWidth:i,frequency:s}=n,o=[];for(let a in e)if(a==="proton"||a==="carbon"){let 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a={assignment:structuredClone(s),score:t/jm(s,o)};e.nSolutions>=i?a.score>e.solutions.last().score&&(e.solutions.pollLast(),e.solutions.add(a)):(e.solutions.add(a),e.nSolutions++)}function jm(e,n){let t=Object.keys(n).length,i=new Set(e),s=t-i.size;return s>0?2*s:1}var Am=(e,n)=>n.score-e.score;async function yt(e){let{restrictionByCS:n={},useIntegrationRestriction:t,timeout:i,minScore:s,nbAllowedUnAssigned:o,maxSolutions:a,targets:r,joinedSignals:l}=e,{tolerance:m=1,useChemicalShiftScore:c=!1,chemicalShiftRestriction:g=!0}=n,u=l.length,f={};for(let h of l){let O=h.diaIDs[0],v=h.atoms[0];f[O]={...h,diaIDIndex:v,allHydrogens:h.nbAtoms}}let p=ys({restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:g},useIntegrationRestriction:t,predictions:f,targets:r}),d=Object.keys(p),C=new Array(u).fill(null),y={solutions:new 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b=C[y];if(b==="*"||!b)continue;let D=d[b],h=i[p][y];for(let O of D.link){let{spectrumIndex:v,elementIndex:x,signalIndex:H}=a[O.signal.id],S=c[v];if(ne(S)){let{ranges:F}=S,R=F[x].signals[H];if(R.diaIDs||(R.diaIDs=[]),R.diaIDs.includes(h))continue;R.diaIDs.push(h)}else{let F=O.axis,N=S.zones[x].signals[H];if(N[F].diaIDs||(N[F].diaIDs=[]),N[F].diaIDs?.includes(h))continue;N[F].diaIDs?.push(h)}}}}l.push({score:u,assignment:c})}return l}function Jm(e,n,t){return e.nSolutions>0?e.solutions.elements.map(i=>{let s=i.assignment;for(let o of t)s[o]=js(n[o].nSources);return s}):Vm(n,t)}function Vm(e,n){let t={},i=Object.keys(e);for(let s of i){let o=n.includes(s)?null:"*";t[s]=js(e[s].nSources,o)}return[t]}function js(e,n=null){let t=new Array(e);for(let i=0;i<e;i++)t[i]=n;return t}async function $m(e){let{molecule:n,predictedSignals:t,options:i,atomType:s}=e;if(t)return t;let{spectra:o}=await U(n,{predictOptions:i});return o[s==="C"?"carbon":"proton"]?.joinedSignals||[]}var Hn=require("@lukeed/uuid");function As(e=[]){let n=structuredClone(e),t=[];for(let i of n){if(!("info"in i))throw new Error("each spectrum should contain info properties with nucleus information");if(ne(i)){let{info:s,id:o}=i,a=bt(i.ranges);t.push({id:o,info:s,ranges:a})}else{let{info:s,id:o}=i,a=bt(i.zones);t.push({id:o,info:s,zones:a})}}return t}function Km(e){for(let n of e){if(!n.id)throw new Error("A range/zone has not an ID");for(let t of n.signals||[])if(!t.id)throw new Error("A signal has not an ID")}}function bt(e){for(let n of e){n.id||(n.id=(0,Hn.v4)());for(let t of n.signals||[])t.id||(t.id=(0,Hn.v4)())}return Km(e),e}var ks=require("nmr-correlation");function ws(e=[]){let n=structuredClone(e),t=[];for(let i of n)if(ne(i)){let{id:s,info:o}=i,a=Qm({id:s,info:o,ranges:i.ranges});t.push({id:s,info:o,ranges:{values:a}})}else{let{id:s,info:o}=i;t.push({id:s,info:o,zones:{values:i.zones}})}return t}function Qm(e){if(e.info.nucleus!=="1H")return e.ranges;let n=e.ranges.reduce((t,i)=>t+(i.integration??0),0);for(let t of e.ranges)if(t.integration&&(t.integration*=100/n,t.signals)){let i=t.signals.reduce((s,o)=>s+(o.integration??0),0);for(let s of t.signals)s.integration?s.integration*=t.integration/i:s.integration=t.integration}return e.ranges}function Is(e,n){let{H:t=[]}=e,i=0;for(let s of t){let o=n[s];i+=Number(o.link[0].signal.integration)}return i}function Ts(e,n={}){let{tolerance:t={C:.25,H:.05}}=n,i=ws(e),o=(0,ks.buildCorrelationData)(i,{tolerance:t}).values.map(r=>({...r,integration:0})),a={H:{},C:{}};for(let r of o){if(r.pseudo)continue;let{id:l,atomType:m}=r;(m==="H"||m==="C")&&(a[m][l]=r,m==="H"?a[m][l].integration=r.link[0].signal.integration||0:a[m][l].integration=Is(r.attachment,o),a[m][l]=r)}return{targets:a,correlations:o}}function ec(e,n=[]){let t=tc(e),{hasHSQC:i,types:s}=t;if(n.length>0)return{assignmentOrder:n,experimentTypes:t};let o=[];return i?o.push(["C"],["H"]):o.push(s.filter(a=>a==="H"||a==="C")),{assignmentOrder:o,experimentTypes:t}}var Es=ec;function tc(e){let n=new Set;for(let t of e)for(let i of t.link){let s=i.experimentType;s==="1d"&&(s=i.atomType[0].toUpperCase()),n.add(s)}return{types:Array.from(n),hasProton:n.has("H"),hasCarbon:n.has("C"),hasHSQC:n.has("hsqc")}}async function nc(e,n={}){let{restrictionByCS:t={},justAssign:i,minScore:s=.01,maxSolutions:o=10,nbAllowedUnAssigned:a,timeout:r=6e3,predictionOptions:l={},predictions:m={},correlation:c={}}=n,{tolerance:g={H:.2,C:1},useChemicalShiftScore:u=!1,chemicalShiftRestriction:f=!0}=t,p=e.molecule;if(!p)throw new Error("It is needed a molecule to assign");p.addImplicitHydrogens(),(0,zs.ensureHeterotopicChiralBonds)(p);let d=As(e.spectra),{targets:C,correlations:y}=Ts(d,c),{assignmentOrder:b}=Es(y,i);return await Ns({restrictionByCS:{tolerance:g,useChemicalShiftScore:u,chemicalShiftRestriction:f},spectra:d,molecule:p,timeout:r,minScore:s,maxSolutions:o,assignmentOrder:b,nbAllowedUnAssigned:a,correlations:y,targets:C,predictionOptions:l,predictions:m})}var ic=[{label:"Signal",value:"signal"},{label:"Reference",value:"reference"},{label:"Solvent",value:"solvent"},{label:"Impurity",value:"impurity"},{label:"Standard",value:"standard"},{label:"P1",value:"p1"},{label:"P2",value:"p2"},{label:"P3",value:"p3"}],Ye=["signal"],ce={signal:"signal",mixed:"mixed"};var Bs=$.slice().sort((e,n)=>e.multiplicity===null&&n.multiplicity===null?0:e.multiplicity===null?1:n.multiplicity===null?-1:e.multiplicity-n.multiplicity),ht=Bs.map(e=>e.value),We=Bs.map(e=>e.acs||e.value);var sc={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",shift:7.33},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.73}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.08}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.8},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.64}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.33},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.2},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.2}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.45}]},cd3od:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:3.31}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:4.87}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.99}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.15}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.03}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.33}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.4}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.15},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.2}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.92},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.21},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.4}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.9}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.45}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.78}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.49}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.18},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.49}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.61},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.58},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.35}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.35},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.52}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.31},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.92}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.97},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.99},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.86}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.65}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.66}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.19},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.6}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.01},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.09},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.24}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.12},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.5},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.01}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.59}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.88},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.29}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.9},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.64}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.34}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.34}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.5},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.92}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.53},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.44},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.85}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.1}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.87},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.71}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.32},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.16},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.16}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.05},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.58}]},d2o:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:4.79}],h2o:[],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.08}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.22}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.06}],benzene:[],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.24}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.21},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.22}],bhtb:[],chloroform:[],cyclohexane:[],"1,2-dichloroethane":[],dichloromethane:[],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.17},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.56}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.67},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.61},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.37}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.37},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.6}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.08},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.06},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.9}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.92},{proton:"CH3",coupling:0,multiplicity:"s",shift:3.01},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.85}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.71}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.75}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.17},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.65}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.14},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.24}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.19},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:3.18},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.26}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.65}],"grease^f":[],"n-hexane":[],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.61}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.34}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.4}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.9}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.17},{proton:"CH",coupling:6,multiplicity:"sep",shift:4.02}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.52},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.45},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.87}],silicone_greasei:[],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.88},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.74}],toluene:[],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.99},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.57}]}},xn=sc;var _s=require("openchemlib/full"),Gs=require("openchemlib-utils");function Xs(e,n){let t=[],i=On(n),s=n[0].nucleusType.atomicNumber;for(let o of e){let a=On(o.from),r=qs(i,a),m=o[r?"to":"from"],c=r?a:On(o.to),{nucleusType:{atomicNumber:g},idCode:u}=m[0];!qs(i,c)||g!==s||t.push({coupling:o.value,atoms:m.map(f=>f.atom),diaIDs:[u]})}return t}function qs(e,n){for(let t of e)if(n.has(t))return!0;return!1}function On(e){let n=e.filter(t=>t.shift!==null).map(t=>t.shift);return new Set(n)}function Ls(e){let n=[];for(let t of e){let{atoms:i=[],...s}=t;if(i.length>1)for(let o of i)n.push({...s,atoms:[o]});else n.push(t)}return n}function Ys(e){let n=[];for(let t of e){let i=Ls(t.js);for(let s of t.atoms){let o={...t,atoms:[s],nbAtoms:1,js:i};n.push(o)}}return n}function Ze(e,n,t){let{name:i}=e,s=t[i],{idCode:o,atomMapNo:a}=n[s-1];if(!a)throw new Error("atom map does not exists");return{...e,idCode:o,atom:a}}function Ws(e,n,t){let i=[];for(let s of e){let{from:o,to:a}=s;i.push({...s,from:o.map(r=>Ze(r,n,t)),to:a.map(r=>Ze(r,n,t))})}return i}function Zs(e,n,t){let i=[];for(let s of e){let{atoms:o}=s;i.push({...s,atoms:o.map(a=>Ze(a,n,t))})}return i}function Us(e,n,t){let i=new Set,s=[];for(let o of e){let{name:a}=o,r=n[a],{idCode:l,atomMapNo:m}=t[r-1];if(!m)throw new Error("atom mapping does not exists");i.add(l),s.push(m)}return{diaIDs:Array.from(i),atoms:s}}function Js(e,n,t={}){let{atomicNumber:i=1}=t,s=[],{atomsMappingLookup:o,molfile:a}=n,r=_s.Molecule.fromMolfile(a),m=new Gs.TopicMolecule(r).diaIDsAndInfo,c=Ws(e.couplings,m,o),g=Zs(e.shifts,m,o);for(let u of g){let{atoms:f,value:p}=u;if(!f.some(C=>C.nucleusType.atomicNumber===i))continue;let d={delta:p,nbAtoms:f.length,...Us(f,o,m),js:Xs(c,f)};s.push(d)}return Ys(s)}function Vs(e){return{molarFraction:{value:e.v,low:e.vl,high:e.vh},fieldStrength:e.f,baseItensity:e.bi,intensityLimit:e.il,spinSystemFlags:e.sf,spinSystemType:pc(e.sst),analysisType:e.at,inchiKey:e.ik,populations:oc(e.p),lineShapes:fc(e.l),shiftGroups:gc(e.sg),shifts:ac(e.s),couplingGroups:uc(e.cg),couplings:rc(e.c),atoms:lc(e.a),bonds:mc(e.b)}}function oc(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,population:{value:t.v,low:t.vl,high:t.vh},spinSystemFlags:t.sf});return n}function ac(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,shiftGroup:t.sg});return n}function rc(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,couplingGroup:t.cg,shifts:{from:t.s[0],to:t.s[1]}});return n}function lc(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,nucleusType:dc(t.nc),cipRank:{canonical:t.crcan,rd:t.crrd,nmr:t.crnmr},ordinal:t.o,stereochemistryFlags:t.rs,spinSystemFlags:t.sf,formalcharge:t.fc,partialCharge:t.c,coordinates2D:t.c2d,coordinates3D:t.c3d,parent2D:t.p2d,shift:t.s});return n}function mc(e){let n=[];for(let t of e)n.push({id:t.id,bondType:cc(t.b),stereochemistryFlags:t.rs,spinSystemFlags:t.sf,atoms:t.a});return n}function cc(e){switch(e){case 0:return"NONE";case 1:return"SINGLE";case 2:return"DOUBLE";case 3:return"TRIPLE";case 4:return"CONJUGATED";case 5:return"SINGLE_UP";case 6:return"SINGLE_DOWN";default:throw new Error(`Unknown bond type: ${e}`)}}function gc(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,shift:{value:t.v,low:t.vl,high:t.vh},spin2:t.s,spinCount:t.c,exchangeable:t.ex,spinSystemFlags:t.sf,gamma:t.g,iterationWeight:t.iw,response:{value:t.rs.v,low:t.rs.vl,high:t.rs.vh,sf:t.rs.sf},population:t.p,lineShape:t.l});return n}function uc(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.parentID,name:t.name,remarks:t.remarks,coupling:{value:t.v,low:t.vl,high:t.vh},spinSystemFlags:t.sf,couplingType:t.t});return n}function fc(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,spinSystemFlags:t.sf,lineWidth:{value:t.l.v,low:t.l.low,high:t.l.high},gaussian:{value:t.g.v,low:t.g.low,high:t.g.high}});return n}function pc(e){switch(e){case 0:return"NONE";case 1:return"SOLUTE";case 2:return"SOLVENT";case 4:return"IMPURITY";case 8:return"REFERENCE";case 16:return"CALIBRANT";case 32:return"ERROR_MESSAGE";default:throw new Error(`Unexpected spinSystemType: ${e}`)}}function dc(e){return{atomicNumber:(e&65024)>>9,isotope:e&511}}function $s(e,n){let{logger:t}=n;t.debug("Parsing CT json results");let i=Vs(e),s=Cc(i),o=yc(i);return{shifts:s,couplings:o}}function Cc(e){let n=e.shifts,t=bc(e),i=Ks(e),s=[];for(let o of n){let a=t[o.shiftGroup];if(!a)throw new Error(`Shift group ${o.shiftGroup} not found`);let r=i[o.id];if(!r)throw new Error(`Atom not found: ${o.id}`);s.push({atoms:r,value:a.shift.value})}return s}function yc(e){let n=e.couplings,t=hc(e.couplingGroups),i=Ks(e),s=[];for(let o of n){let a=t[o.couplingGroup];if(!a)throw new Error(`Coupling group ${o.couplingGroup} not found`);let r=i[o.shifts.from];if(!r)throw new Error(`Atom not found: ${o.shifts.from}`);let l=i[o.shifts.to];if(!l)throw new Error(`Atom not found: ${o.shifts.to}`);s.push({from:r,to:l,value:a.coupling.value})}return s}function Ks(e){let n={};for(let t of e.atoms){if(!t.shift)continue;let i=t.shift;n[i]||(n[i]=[]),n[i].push(t)}return n}function bc(e){let n={};for(let t of e.shiftGroups)n[t.id]=t;return n}function hc(e){let n={};for(let t of e)n[t.id]=t;return n}function Qs(e){let n=e.split(/\r?\n/),t=n[3],i=parseInt(t.slice(0,3),10),s=[],o=0;for(let l=4;l<4+i;l++){let m=n[l].split("");m[44]="0",o++;let c=o.toString().padStart(3," ");m[60]=c[0],m[61]=c[1],m[62]=c[2],n[l]=m.join("")}let a=n.findIndex(l=>l.startsWith("A"));for(let l=a;l<n.length;l+=2){let m=n[l];if(!m.startsWith("A"))continue;let c=n[l+1];s.push({atom:parseInt(m.slice(1),10),label:c.trim()})}let r={};for(let l of s)r[l.label]=l.atom;return{atomsMapping:s,atomsMappingLookup:r,molfile:n.join(`
2
- `),id:n[0].trim()}}function Dc(e,n,t){let i=$s(e,{logger:console}),s=Qs(n),o=Js(i,s,t);return{...i,...s,signals:o}}var Hc=[{names:["acetic 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mt(e,n={}){let t=n.output||structuredClone(e);for(let i of t)i.id=(0,Ti.v4)();return t}var nm={h:"1H",c:"13C"};function Ei(e){return Object.values(e).map(n=>nm[n.toLowerCase()])}function im(e){if(!e.from||!e.to)throw new Error("options from and to are mandatory")}async function he(e,n){im(n);let{from:t,to:i,minLength:s=0,maxLength:o,predictions:a,includeDiagonal:r=!1}=n,l={...n.joinDistance,H:.05,C:.5},{correlationPaths:m=sm(e,{fromLabel:t,toLabel:i,minLength:s,maxLength:o})}=n,c=e.getGroupedDiastereotopicAtomIDs()||[],g=[];for(let D of c||[])g.push({...D,pathInfo:structuredClone(m[D.atoms[0]])});let u=a[i],f=a[t];if(!f||!u)throw new Error("predictions are not availaible");let p={x:f,y:u},d={x:{},y:{}};for(let D in d)for(let h of p[D].joinedSignals){if(!h.diaIDs)throw new Error("Signal has not diaIDs");d[D][h.diaIDs[0]]=h}let C={};for(let D of g){let h=D.pathInfo;if(h.paths.length===0||!d.x[h.oclID])continue;let O=h.paths;for(let v of O){if(!d.y[m[v.to].oclID])continue;let 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g}function om(e){let n=[];for(let t of e)for(let i of t.x.atoms||[])for(let s of t.y.atoms||[]){let o=structuredClone(t);o.x.atoms=[i],o.y.atoms=[s],n.push(o)}return mt(n)}function am(e,n){let{paths:t=[],signalsByDiaID:i}=n;for(let s of t){let o=s.oclID;if(!i.x[o]||e[`${o}-${o}`])continue;let a=i.x[o].delta,r=i.y[o].delta,l={id:(0,be.v4)(),x:{delta:a,diaIDs:[o],atoms:i.x[o].atoms},y:{delta:r,diaIDs:[o],atoms:i.y[o].atoms},peaks:[{id:(0,be.v4)(),x:a,y:r,z:1,minX:a,maxX:a,minY:r,maxY:r}]};e[`${s.oclID}-${s.oclID}`]=l}}function rm(e,n){if(e.length===0)return[];let{joinDistance:t,from:i,to:s}=n,o=new Bi.Matrix(e.map(p=>[p.x.delta,p.y.delta])),a=o.minColumn(0),r=o.maxColumn(0),l=o.minColumn(1),m=o.maxColumn(1);o.mulColumn(0,1/(r-a)),o.mulColumn(1,1/(m-l));let c=Math.hypot(t[i]/(r-a),t[s]/(m-l)),g=(0,zi.agnes)(o.to2DArray(),{method:"centroid"}),u=qi([g],c),f=[];for(let p of u){let d=[];p.isLeaf&&d.push(e[p.index]);for(let C of p.children)for(let y of 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m.js){if(!g.diaIDs||g.diaIDs.length===0)throw new Error("should contains assigned coupling by atoms");let u=g.diaIDs[0];o[c][u]=Math.max(g.coupling,o[c][u]??Number.MIN_SAFE_INTEGER)}}let r=e.moleculeWithH,l=Xi.Molecule.getAtomicNoFromLabel("H");for(let m=0;m<r.getAllAtoms();m++){let c={oclID:i[m],paths:[]};for(let g=0;g<r.getAllAtoms();g++)m!==g&&r.getAtomicNo(g)===l&&r.getAtomicNo(m)===l&&o[i[m]]?.[i[g]]>=t&&c.paths.push({from:m,to:g});s.push(c)}return s}var Yi=require("@lukeed/uuid");var $=[{label:"singlet",value:"s",multiplicity:1,names:[]},{label:"doublet",value:"d",multiplicity:2,names:[]},{label:"triplet",value:"t",multiplicity:3,names:[]},{label:"quartet",value:"q",multiplicity:4,names:[]},{label:"quintet",value:"i",acs:"quint",multiplicity:5,names:["quint","qui","qnt","pentet","pnt","pent"]},{label:"sextet",value:"h",multiplicity:6,names:["x","sxt","sext","hexuplet","hex"]},{label:"septet",value:"p",acs:"sept",multiplicity:7,names:["sept","spt","heptet","hpt","hept"]},{label:"octet",value:"o",multiplicity:8,names:["oct"]},{label:"nonet",value:"n",multiplicity:9,names:["non"]},{label:"multiplet",value:"m",multiplicity:null,names:["massive"]}];var cn={};for(let{value:e,multiplicity:n,names:t}of $){n&&(cn[e]=n-1);for(let i of t)n&&(cn[i]=n-1)}var W=cn;function qe(e,n={}){let{nucleus:t="1H",frequency:i=400}=n,{tolerance:s=cm(t)/i}=n,o=0,{js:a=[],multiplicity:r}=e;if(a.length>0)for(let l of a){let{coupling:m,multiplicity:c="d"}=l;o+=W[c]*m/i}else 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fetch(n,{headers:{accept:"application/json","content-type":"application/json"},method:"POST",body:JSON.stringify({molfile:i.toMolfile({version:3})})});if(s.status!==200){let a=await s.text();throw new Error(`${s.statusText}: ${a}`)}let{data:o}=await s.json();return{nucleus:o.nucleus,joinedSignals:o.joinedSignals??[],signals:o.signals??[],ranges:o.ranges??[]}}return Object.defineProperty(t,"name",{value:`default${e[0].toUpperCase()}${e.slice(1)}Predictor`}),t}var _i=Ui("proton","https://nmr-prediction.service.zakodium.com/v1/predict/proton"),Gi=Ui("carbon","https://nmr-prediction.service.zakodium.com/v1/predict/carbon");async function ct(e,n,t){if(typeof t=="function"){let s=await t(e);if(s)return s}let i=await n(e);return typeof t=="function"&&await t(e,i),i}var Ji=require("@lukeed/uuid");function Vi(e,n,t){let{maxSphereSize:i,atomLabel:s}=t,o=[];for(let a=0;a<e.length;a++){let r=e[a];if(s&&r.atomLabel!==s)continue;let l,m=null;for(let 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generated."},hmbc:{predictor:Ki,required:["H","C"],message:"Carbon and / or proton prediction is missing so HMBC could not be generated."}};async function U(e,n={}){let{logger:t,joinDistance:i={H:.05,C:.5},predictOptions:s={H:{},C:{},hsqc:{},hmbc:{},cosy:{}}}=n,o=new ns.TopicMolecule(e),a=un("H",s)?await es(o,{...s?.H}):void 0,r=un("C",s)?await $i(o,s?.C):void 0,l={},m=o.diaIDs,c={};ts(a,m)&&(c.H=a,"H"in s&&(l.proton=a)),ts(r,m)&&(c.C=r,"C"in s&&(l.carbon=r));let u=["cosy","hsqc","hmbc"].filter(p=>p in s).map(async p=>{let{predictor:d,required:C,message:y}=fm[p];if(C.every(b=>b in c)){let b=await d(o,{predictions:c,...s[p],joinDistance:i});return{key:p,result:b}}else t&&t.warn(y);return{key:p,result:void 0}}),f=await Promise.all(u);for(let{key:p,result:d}of 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o=0;o<n;o++){let{atoms:a,js:r}=e[o],l=a[0];for(let m of r){let{coupling:c,atoms:g}=m,u=g[0];i.set(s[l],s[u],c),i.set(s[u],s[l],c)}}return K({couplingConstants:i,chemicalShifts:t})}var ms=require("spectrum-generator");var ls=T(require("binary-search")),ft=require("ml-matrix"),L=require("ml-sparse-matrix");var os=require("ml-sparse-matrix");function as(e){let n=(e-1)/2,t=[],i=[];for(let m=0;m<e;m++)t.push(e-1-m-n),i.push(Math.sqrt(n*(n+1)-t[m]*(t[m]+1)));let s=fn(i,1,e,e);for(let m=0;m<e;m++)i[m]=Math.sqrt(n*(n+1)-t[m]*(t[m]-1));let o=fn(i,-1,e,e),a=s.clone().add(o).mul(.5),r=o.clone().mul(-1).add(s).mul(-.5),l=fn(t,0,e,e);return{x:a,y:r,z:l,m:o,p:s}}function fn(e,n,t,i){let s=new os.SparseMatrix(t,i,{initialCapacity:20});for(let o=0;o<e.length;o++)o-n>=0&&o-n<t&&o<i&&s.set(o-n,o,e[o]);return s}var bm=as(2);function Xe(e){return e===2?bm:as(e)}var ut=.01;function ee(e,n={}){let{lineWidth:t=1,maxClusterSize:i=8,frequency:s=400}=n,o=K(e),a=o.chemicalShifts.slice();for(let m=0;m<a.length;m++)a[m]=a[m]*s;let r=o.levels,l=[];for(let m of o.clusters){let c=m.map(C=>C<0?-C-1:C),g=1,u=0,f=[],p=[];if(m.length>i){let C=0;for(;m[C++]<0;);C=m[C-1],f.push(-a[C]);for(let y=0;y<m.length;y++)if(m[y]<0){let b=o.couplingConstants.get(C,c[y])/2,D=f.length;for(let h=0;h<D;h++)f.push(f[h]+b),f[h]-=b}f.sort((y,b)=>y-b),u=f.length,g=1;for(let y=0;y<u;y++)p.push(1)}else{let C=hm(a,o.couplingConstants,r,o.connectivity,c),y=C.rows,b=new ft.EVD(C),D=b.eigenvectorMatrix,h=b.realEigenvalues,O=new L.SparseMatrix(y,y),v=m.length;g=0;for(let R=0;R<v;R++){let j=Xe(r[c[R]]),w=1;for(let E=0;E<R;E++)w*=r[c[E]];let A=L.SparseMatrix.eye(w);w=1;for(let E=R+1;E<v;E++)w*=r[c[E]];let I=L.SparseMatrix.eye(w),k=A.kroneckerProduct(j.m).kroneckerProduct(I);m[R]>=0?(O.add(k.mul(m[R]+1)),g++):O.add(k.mul(m[R]))}let x=ft.Matrix.zeros(y,y);O.forEachNonZero((R,j,w)=>{if(w>0)for(let A=0;A<D.columns;A++){let I=D.get(j,A);I!==0&&x.set(R,A,x.get(R,A)+I)}return w});let H=x.clone();O.forEachNonZero((R,j,w)=>{if(w<0)for(let A=0;A<D.columns;A++){let I=D.get(j,A);I!==0&&H.set(R,A,H.get(R,A)+I)}return w});let S=D.transpose();x=S.mmul(x);let F=new L.SparseMatrix(x.to2DArray(),{threshold:ut});rs(F,ut),H=S.mmul(H);let N=new L.SparseMatrix(H.to2DArray(),{threshold:ut});N.forEachNonZero((R,j,w)=>w),rs(N,ut),N.forEachNonZero((R,j,w)=>{let A=x.get(R,j);A=Math.min(Math.abs(A),Math.abs(w)),A*=A,u+=A;let I=h[R]-h[j],k=(0,ls.default)(f,I,(E,V)=>E-V);k<0?(f.splice(-1-k,0,I),p.splice(-1-k,0,A)):p[k]+=A})}let d=f.length;if(d>0){g/=u;let C=t/64,y=f[0],b=p[0],D=1;for(let h=1;h<d;h++)Math.abs(f[h]-y/D)<C?(b+=p[h],y+=f[h],D++):(l.push({x:-y/D/s,y:b*g}),y=f[h],b=p[h],D=1);l.push({x:-y/D/s,y:b*g})}}return l.filter(m=>m.x<1e3)}function rs(e,n){e.forEachNonZero((t,i,s)=>Math.abs(s)<=n?0:s)}function hm(e,n,t,i,s){let o=1;for(let r of s)o*=t[r];let a=new L.SparseMatrix(o,o);for(let r=0;r<s.length;r++){let l=s[r],m=Xe(t[l]),c=1;for(let d=0;d<r;d++)c*=t[s[d]];let g=L.SparseMatrix.eye(c);c=1;for(let d=r+1;d<s.length;d++)c*=t[s[d]];let u=L.SparseMatrix.eye(c),f=e[l],p=g.kroneckerProduct(m.z).kroneckerProduct(u);a.add(p.mul(f));for(let d=0;d<s.length;d++){let C=s[d];if(i.get(l,C)===1){let y=Xe(t[C]),b=1;for(let v=0;v<d;v++)b*=t[s[v]];let D=L.SparseMatrix.eye(b);b=1;for(let v=d+1;v<s.length;v++)b*=t[s[v]];let h=L.SparseMatrix.eye(b),O=g.kroneckerProduct(m.x).kroneckerProduct(u).mmul(D.kroneckerProduct(y.x).kroneckerProduct(h));O.add(g.kroneckerProduct(m.y).kroneckerProduct(u).mul(-1).mmul(D.kroneckerProduct(y.y).kroneckerProduct(h))),O.add(g.kroneckerProduct(m.z).kroneckerProduct(u).mmul(D.kroneckerProduct(y.z).kroneckerProduct(h))),a.add(O.mul(n.get(l,C)/2))}}}return a}function pn(e,n={}){let{lineWidth:t=1,frequency:i=400,from:s=0,to:o=10,nbPoints:a=16*1024,noise:r,baseline:l,shape:m={kind:"gaussian"}}=n,c=K(e),g=t/i,u=ee(c,n);return(0,ms.generateSpectrum)(u,{generator:{from:s,to:o,nbPoints:a},peakOptions:{shape:m,width:g},noise:r,baseline:l})}var 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bn(e,n,t,i){let{nSources:s,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,lowerBoundScore:g,nbAllowedUnAssigned:u,possibleAssignmentMap:f,useIntegrationRestriction:p,diaIDPeerPossibleAssignment:d}=e;if(Date.now()-r>a)return i;let C=d[n],y=f[C];for(let b of y){t[n]=b;let D=bs(t,{useIntegrationRestriction:p,diaIDPeerPossibleAssignment:d,nbAllowedUnAssigned:u,restrictionByCS:o,predictions:c,targets:m});if(D===0){b==="*"&&(t[n]=null);continue}n===s-1&&D>=g?Nm(i,{predictions:c,partial:t,score:D,maxSolutions:l}):n<s-1&&bn({nSources:s,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,lowerBoundScore:g,nbAllowedUnAssigned:u,possibleAssignmentMap:f,useIntegrationRestriction:p,diaIDPeerPossibleAssignment:d},n+1,structuredClone(t),i)}}function Nm(e,n){let{score:t,maxSolutions:i,partial:s,predictions:o}=n;e.nSolutions++;let a={assignment:structuredClone(s),score:t/jm(s,o)};e.nSolutions>=i?a.score>e.solutions.last().score&&(e.solutions.pollLast(),e.solutions.add(a)):(e.solutions.add(a),e.nSolutions++)}function jm(e,n){let t=Object.keys(n).length,i=new Set(e),s=t-i.size;return s>0?2*s:1}var Am=(e,n)=>n.score-e.score;async function yt(e){let{restrictionByCS:n={},useIntegrationRestriction:t,timeout:i,minScore:s,nbAllowedUnAssigned:o,maxSolutions:a,targets:r,joinedSignals:l}=e,{tolerance:m=1,useChemicalShiftScore:c=!1,chemicalShiftRestriction:g=!0}=n,u=l.length,f={};for(let h of l){let O=h.diaIDs[0],v=h.atoms[0];f[O]={...h,diaIDIndex:v,allHydrogens:h.nbAtoms}}let p=ys({restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:g},useIntegrationRestriction:t,predictions:f,targets:r}),d=Object.keys(p),C=new Array(u).fill(null),y={solutions:new 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km(e,n,t={}){let{restrictionByCS:i,minScore:s=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:r=6e3,predictionOptions:l={}}=t;if(!n)throw new Error("It is needed a OCL molecule instance to assign");let{spectra:m}=await U(n,{predictOptions:{H:l}}),c=m.proton?.joinedSignals||[];Im(e),wm(c);let g={};for(let u of e){let{id:f=(0,Ds.v4)()}=u;g[f]=structuredClone(u)}return yt({restrictionByCS:i,timeout:r,minScore:s,nbAllowedUnAssigned:a,maxSolutions:o,targets:g,joinedSignals:c,useIntegrationRestriction:!0})}var Hs=require("@lukeed/uuid");function Tm(e){for(let n of e){if(!n.atoms)throw new Error("signal has not atoms property");if(!n.diaIDs)throw new Error("signal has not diaIDs property");if(!n.nbAtoms)throw new Error("signal has not nbAtoms property")}}function Em(e){for(let n of e)n.integration===void 0&&(n.integration=0);return e}async function zm(e,n,t={}){let{restrictionByCS:i={},minScore:s=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:r=6e3,predictionOptions:l={}}=t,{spectra:m}=await U(n,{predictOptions:{C:l}}),c=m.carbon?.joinedSignals||[];Tm(c);let g=Em(e),u={};for(let f of g){let{id:p=(0,Hs.v4)()}=f;u[p]=structuredClone(f)}return yt({restrictionByCS:i,timeout:r,minScore:s,nbAllowedUnAssigned:a,maxSolutions:o,targets:u,joinedSignals:c,useIntegrationRestriction:!1})}var zs=require("openchemlib-utils");var Dn=T(require("ml-tree-set")),Rs=require("openchemlib-utils");var xs=require("nmr-correlation");function Os(e,n){let{restrictionByCS:t,predictions:i,targets:s}=n,{tolerance:o,chemicalShiftRestriction:a}=t,r=Object.keys(i);for(let l of r){let m=o[l],c=i[l],g=s[l];e[l]||(e[l]={});for(let u in c){let f=c[u];if(e[l][u]=[],g)for(let p in g){let d=g[p],{nbAtoms:C,protonsCount:y}=f,{integration:b,protonsCount:D}=d;if(b?l==="H"?C-b<1:D.length>0?D.includes(y):!0:!0)if(!a||f.delta===void 0)e[l][u].push(p);else{let O=(0,xs.getCorrelationDelta)(d);if(O===void 0)throw new Error("Correlation has not delta");Math.abs(f.delta-O-m)<4*m&&e[l][u].push(p)}}e[l][u].push("*")}}return e}var vs=require("nmr-correlation");function Bm(e,n,t){let i=e[0],{H:s=[]}=n[i].attachment,o=[{targetIDs:[i],attachments:new Set(s)}];for(let a=1;a<e.length;a++){let r=e[a],l=n[r],{H:m=[]}=l.attachment,c=!0;for(let g of o)if(m.some(f=>g.attachments.has(f))){c=!1,g.targetIDs.push(r);for(let f of m)g.attachments.add(f);break}c&&o.push({targetIDs:[r],attachments:new Set(m)})}return o.map(a=>({atomType:"C",targetIDs:a.targetIDs,integration:t?Array.from(a.attachments).reduce((r,l)=>t[l].integration+r,0):0}))}var Ss=Bm;function Fs(e,n){let{diaIDPeerPossibleAssignment:t,infoByAtomTypes:i,restrictionByCS:s,predictions:o,targets:a,correlations:r}=n,{tolerance:l,useChemicalShiftScore:m}=s,c=0,g=0,u={},f={},p=Object.keys(e);for(let x of p){let H=0,{nbAllowedUnAssigned:S}=i[x],F={},N=e[x]||[];u[x]=F,f[x]=[],g+=N.length;for(let R=0;R<N.length;R++){let j=N[R];j&&j!=="*"&&(f[x].push(R),F[j]||(F[j]=[]),F[j].push(t[x][R])),j==="*"&&H++}if(H>S)return 0;c+=H}let d={};for(let x in u)d[x]=Object.keys(u[x]);if(Object.values(d).every(x=>x.length===0))return 0;let y=Xm.bind({},o),b=[];for(let x in e)if(x==="C"&&d[x].length>0)b.push(...Ss(d[x],a[x],r));else for(let H of d[x])b.push({atomType:x,targetIDs:[H],integration:a.H[H].integration});for(let x of b){let{integration:H,atomType:S}=x;if(H===void 0||Number.isNaN(H))continue;let F=0;for(let N of x.targetIDs){let R=u[S][N];for(let j of R){let{prediction:w,atomType:A}=y(j);S===A&&(F+=w.allHydrogens)}}if(F-H>=5)return 0}let D=1,h=1;if(m){h=0,D=0;for(let x of Object.keys(e)){let H=e[x],S=a[x];for(let F=0;F<H.length;F++){let N=H[F];if(N&&N!=="*"){D++;let R=t[x][F],j=o[x][R],w=S[N],A=l[x];if(j.delta===void 0)h+=1;else{let I=(0,vs.getCorrelationDelta)(w);if(I===void 0)throw new Error("correlation has not delta");let 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i?o.push(["C"],["H"]):o.push(s.filter(a=>a==="H"||a==="C")),{assignmentOrder:o,experimentTypes:t}}var Es=ec;function tc(e){let n=new Set;for(let t of e)for(let i of t.link){let s=i.experimentType;s==="1d"&&(s=i.atomType[0].toUpperCase()),n.add(s)}return{types:Array.from(n),hasProton:n.has("H"),hasCarbon:n.has("C"),hasHSQC:n.has("hsqc")}}async function nc(e,n={}){let{restrictionByCS:t={},justAssign:i,minScore:s=.01,maxSolutions:o=10,nbAllowedUnAssigned:a,timeout:r=6e3,predictionOptions:l={},predictions:m={},correlation:c={}}=n,{tolerance:g={H:.2,C:1},useChemicalShiftScore:u=!1,chemicalShiftRestriction:f=!0}=t,p=e.molecule;if(!p)throw new Error("It is needed a molecule to assign");p.addImplicitHydrogens(),(0,zs.ensureHeterotopicChiralBonds)(p);let d=As(e.spectra),{targets:C,correlations:y}=Ts(d,c),{assignmentOrder:b}=Es(y,i);return await Ns({restrictionByCS:{tolerance:g,useChemicalShiftScore:u,chemicalShiftRestriction:f},spectra:d,molecule:p,timeout:r,minScore:s,maxSolutions:o,assignmentOrder:b,nbAllowedUnAssigned:a,correlations:y,targets:C,predictionOptions:l,predictions:m})}var ic=[{label:"Signal",value:"signal"},{label:"Reference",value:"reference"},{label:"Solvent",value:"solvent"},{label:"Impurity",value:"impurity"},{label:"Standard",value:"standard"},{label:"P1",value:"p1"},{label:"P2",value:"p2"},{label:"P3",value:"p3"}],Ye=["signal"],ce={signal:"signal",mixed:"mixed"};var Bs=$.slice().sort((e,n)=>e.multiplicity===null&&n.multiplicity===null?0:e.multiplicity===null?1:n.multiplicity===null?-1:e.multiplicity-n.multiplicity),ht=Bs.map(e=>e.value),We=Bs.map(e=>e.acs||e.value);var 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roform:[{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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_s=require("openchemlib"),Gs=require("openchemlib-utils");function Xs(e,n){let t=[],i=On(n),s=n[0].nucleusType.atomicNumber;for(let o of e){let a=On(o.from),r=qs(i,a),m=o[r?"to":"from"],c=r?a:On(o.to),{nucleusType:{atomicNumber:g},idCode:u}=m[0];!qs(i,c)||g!==s||t.push({coupling:o.value,atoms:m.map(f=>f.atom),diaIDs:[u]})}return t}function qs(e,n){for(let t of e)if(n.has(t))return!0;return!1}function On(e){let n=e.filter(t=>t.shift!==null).map(t=>t.shift);return new Set(n)}function Ls(e){let n=[];for(let t of e){let{atoms:i=[],...s}=t;if(i.length>1)for(let o of i)n.push({...s,atoms:[o]});else n.push(t)}return n}function Ys(e){let n=[];for(let t of e){let i=Ls(t.js);for(let s of t.atoms){let o={...t,atoms:[s],nbAtoms:1,js:i};n.push(o)}}return n}function Ze(e,n,t){let{name:i}=e,s=t[i],{idCode:o,atomMapNo:a}=n[s-1];if(!a)throw new Error("atom map does not exists");return{...e,idCode:o,atom:a}}function Ws(e,n,t){let i=[];for(let s of 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Vs(e){return{molarFraction:{value:e.v,low:e.vl,high:e.vh},fieldStrength:e.f,baseItensity:e.bi,intensityLimit:e.il,spinSystemFlags:e.sf,spinSystemType:pc(e.sst),analysisType:e.at,inchiKey:e.ik,populations:oc(e.p),lineShapes:fc(e.l),shiftGroups:gc(e.sg),shifts:ac(e.s),couplingGroups:uc(e.cg),couplings:rc(e.c),atoms:lc(e.a),bonds:mc(e.b)}}function oc(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,population:{value:t.v,low:t.vl,high:t.vh},spinSystemFlags:t.sf});return n}function ac(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,shiftGroup:t.sg});return n}function rc(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,couplingGroup:t.cg,shifts:{from:t.s[0],to:t.s[1]}});return n}function lc(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,nucleusType:dc(t.nc),cipRank:{canonical:t.crcan,rd:t.crrd,nmr:t.crnmr},ordinal:t.o,stereochemistryFlags:t.rs,spinSystemFlags:t.sf,formalcharge:t.fc,partialCharge:t.c,coordinates2D:t.c2d,coordinates3D:t.c3d,parent2D:t.p2d,shift:t.s});return n}function mc(e){let n=[];for(let t of e)n.push({id:t.id,bondType:cc(t.b),stereochemistryFlags:t.rs,spinSystemFlags:t.sf,atoms:t.a});return n}function cc(e){switch(e){case 0:return"NONE";case 1:return"SINGLE";case 2:return"DOUBLE";case 3:return"TRIPLE";case 4:return"CONJUGATED";case 5:return"SINGLE_UP";case 6:return"SINGLE_DOWN";default:throw new Error(`Unknown bond type: ${e}`)}}function gc(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,shift:{value:t.v,low:t.vl,high:t.vh},spin2:t.s,spinCount:t.c,exchangeable:t.ex,spinSystemFlags:t.sf,gamma:t.g,iterationWeight:t.iw,response:{value:t.rs.v,low:t.rs.vl,high:t.rs.vh,sf:t.rs.sf},population:t.p,lineShape:t.l});return n}function uc(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.parentID,name:t.name,remarks:t.remarks,coupling:{value:t.v,low:t.vl,high:t.vh},spinSystemFlags:t.sf,couplingType:t.t});return n}function fc(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,spinSystemFlags:t.sf,lineWidth:{value:t.l.v,low:t.l.low,high:t.l.high},gaussian:{value:t.g.v,low:t.g.low,high:t.g.high}});return n}function pc(e){switch(e){case 0:return"NONE";case 1:return"SOLUTE";case 2:return"SOLVENT";case 4:return"IMPURITY";case 8:return"REFERENCE";case 16:return"CALIBRANT";case 32:return"ERROR_MESSAGE";default:throw new Error(`Unexpected spinSystemType: ${e}`)}}function dc(e){return{atomicNumber:(e&65024)>>9,isotope:e&511}}function $s(e,n){let{logger:t}=n;t.debug("Parsing CT json results");let i=Vs(e),s=Cc(i),o=yc(i);return{shifts:s,couplings:o}}function Cc(e){let n=e.shifts,t=bc(e),i=Ks(e),s=[];for(let o of n){let a=t[o.shiftGroup];if(!a)throw new Error(`Shift group ${o.shiftGroup} not found`);let r=i[o.id];if(!r)throw new Error(`Atom not found: ${o.id}`);s.push({atoms:r,value:a.shift.value})}return s}function yc(e){let n=e.couplings,t=hc(e.couplingGroups),i=Ks(e),s=[];for(let o of n){let a=t[o.couplingGroup];if(!a)throw new Error(`Coupling group ${o.couplingGroup} not found`);let r=i[o.shifts.from];if(!r)throw new Error(`Atom not found: ${o.shifts.from}`);let l=i[o.shifts.to];if(!l)throw new Error(`Atom not found: ${o.shifts.to}`);s.push({from:r,to:l,value:a.coupling.value})}return s}function Ks(e){let n={};for(let t of e.atoms){if(!t.shift)continue;let i=t.shift;n[i]||(n[i]=[]),n[i].push(t)}return n}function bc(e){let n={};for(let t of e.shiftGroups)n[t.id]=t;return n}function hc(e){let n={};for(let t of e)n[t.id]=t;return n}function Qs(e){let n=e.split(/\r?\n/),t=n[3],i=parseInt(t.slice(0,3),10),s=[],o=0;for(let l=4;l<4+i;l++){let m=n[l].split("");m[44]="0",o++;let c=o.toString().padStart(3," ");m[60]=c[0],m[61]=c[1],m[62]=c[2],n[l]=m.join("")}let a=n.findIndex(l=>l.startsWith("A"));for(let l=a;l<n.length;l+=2){let m=n[l];if(!m.startsWith("A"))continue;let c=n[l+1];s.push({atom:parseInt(m.slice(1),10),label:c.trim()})}let r={};for(let l of s)r[l.label]=l.atom;return{atomsMapping:s,atomsMappingLookup:r,molfile:n.join(`
2
+ `),id:n[0].trim()}}function Dc(e,n,t){let i=$s(e,{logger:console}),s=Qs(n),o=Js(i,s,t);return{...i,...s,signals:o}}var Hc=[{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:171.69,assignment:"CO"}],from:171.685,to:171.695},{signals:[{delta:20.13,assignment:"CH\u2083"}],from:20.125,to:20.134999999999998}],nucleus:"13C",solvent:"THF-d\u2088",id:"c647453c-30a3-4743-b982-7e05ad6a4b5e"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:204.19,assignment:"CO"}],from:204.185,to:204.195},{signals:[{delta:30.17,assignment:"CH\u2083"}],from:30.165000000000003,to:30.175}],nucleus:"13C",solvent:"THF-d\u2088",id:"47453c30-a327-43b9-827e-05ad6a4b5ee9"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:116.79,assignment:"CN"}],from:116.78500000000001,to:116.795},{signals:[{delta:.45,assignment:"CH\u2083"}],from:.445,to:.455}],nucleus:"13C",solvent:"THF-d\u2088",id:"453c30a3-2743-4982-be05-ad6a4b5ee993"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.84,assignment:"CH"}],from:128.835,to:128.845}],nucleus:"13C",solvent:"THF-d\u2088",id:"3c30a327-43b9-427e-85ad-6a4b5ee993c8"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:67.5,assignment:"(CH\u2083)\u2083C"}],from:67.495,to:67.505},{signals:[{delta:30.57,assignment:"(CH\u2083)\u2083C"}],from:30.565,to:30.575}],nucleus:"13C",solvent:"THF-d\u2088",id:"30a32743-b982-4e05-ad6a-4b5ee993c878"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:125.69,assignment:"CO\u2082"}],from:125.685,to:125.695}],nucleus:"13C",solvent:"THF-d\u2088",id:"a32743b9-827e-45ad-aa4b-5ee993c8784f"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:193.37,assignment:"CS\u2082"}],from:193.365,to:193.375}],nucleus:"13C",solvent:"THF-d\u2088",id:"2743b982-7e05-4d6a-8b5e-e993c8784fdf"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.89,assignment:"CCl\u2084"}],from:96.885,to:96.895}],nucleus:"13C",solvent:"THF-d\u2088",id:"43b9827e-05ad-4a4b-9ee9-93c8784fdf0b"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:79.24,assignment:"CH"}],from:79.235,to:79.24499999999999}],nucleus:"13C",solvent:"THF-d\u2088",id:"b9827e05-ad6a-4b5e-a993-c8784fdf0b20"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:71.34,assignment:"CH\u2082"}],from:71.33500000000001,to:71.345}],nucleus:"13C",solvent:"THF-d\u2088",id:"827e05ad-6a4b-4ee9-93c8-784fdf0b20e0"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.58,assignment:"CH\u2082"}],from:27.575,to:27.584999999999997}],nucleus:"13C",solvent:"THF-d\u2088",id:"7e05ad6a-4b5e-4993-8878-4fdf0b20e0a9"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:44.64,assignment:"CH\u2082"}],from:44.635,to:44.645}],nucleus:"13C",solvent:"THF-d\u2088",id:"05ad6a4b-5ee9-43c8-b84f-df0b20e0a9d7"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:54.67,assignment:"CH\u2082"}],from:54.665,to:54.675000000000004}],nucleus:"13C",solvent:"THF-d\u2088",id:"ad6a4b5e-e993-4878-8fdf-0b20e0a9d783"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.49,assignment:"CH\u2083"}],from:15.485,to:15.495000000000001},{signals:[{delta:66.14,assignment:"CH\u2082"}],from:66.135,to:66.145}],nucleus:"13C",solvent:"THF-d\u2088",id:"6a4b5ee9-93c8-484f-9f0b-20e0a9d783a6"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.72,assignment:"CH\u2083"}],from:58.714999999999996,to:58.725},{signals:[{delta:71.17,assignment:"CH\u2082"}],from:71.165,to:71.175},{signals:[{delta:72.72,assignment:"CH\u2082"}],from:72.715,to:72.725}],nucleus:"13C",solvent:"THF-d\u2088",id:"4b5ee993-c878-4fdf-8b20-e0a9d783a609"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:161.96,assignment:"CH"}],from:161.955,to:161.965},{signals:[{delta:35.65,assignment:"CH\u2083"}],from:35.644999999999996,to:35.655},{signals:[{delta:30.7,assignment:"CH\u2083"}],from:30.695,to:30.705}],nucleus:"13C",solvent:"THF-d\u2088",id:"5ee993c8-784f-4f0b-a0e0-a9d783a6095a"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.65,assignment:"CH\u2082"}],from:67.64500000000001,to:67.655}],nucleus:"13C",solvent:"THF-d\u2088",id:"e993c878-4fdf-4b20-a0a9-d783a6095add"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.72,assignment:"CH\u2083"}],from:58.714999999999996,to:58.725},{signals:[{delta:72.58,assignment:"CH\u2082"}],from:72.575,to:72.585}],nucleus:"13C",solvent:"THF-d\u2088",id:"93c8784f-df0b-40e0-a9d7-83a6095add5b"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.79,assignment:"CH\u2083"}],from:6.785,to:6.795}],nucleus:"13C",solvent:"THF-d\u2088",id:"c8784fdf-0b20-40a9-9783-a6095add5b63"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.9,assignment:"CH\u2083"}],from:18.895,to:18.904999999999998},{signals:[{delta:57.6,assignment:"CH\u2082"}],from:57.595,to:57.605000000000004}],nucleus:"13C",solvent:"THF-d\u2088",id:"784fdf0b-20e0-49d7-83a6-095add5b63fc"},{names:["ethyl 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