npm - nmr-processing - Versions diffs - 22.23.3 → 22.23.4 - Mend

nmr-processing 22.23.3 → 22.23.4

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package/dist/nmr-processing.js CHANGED Viewed

@@ -1,2 +1,2 @@
-var bl=Object.defineProperty;var qe=(e,n)=>{for(var t in n)bl(e,t,{get:n[t],enumerable:!0})};export*from"gyromagnetic-ratio";import{xEnsureFloat64 as hl}from"ml-spectra-processing";function L(e,n){let{windowData:t,output:s=new Float64Array(e)}=n,i=s.length;if(i!==t.length)throw new RangeError("window function and data should have the same length");for(let o=0;o<i;o++)s[o]*=t[o];return hl(s)}import{xDivide as Dl,xMaxValue as xl}from"ml-spectra-processing";function Mn(e,n){let t=new Float64Array(n);for(let s=0;s<n;s++)t[s]=e(s);return t}function kn(e,n){let{dw:t}=n,{lineBroadening:s}=e,i=-s*Math.PI*t;return o=>Math.exp(i*o)}function An(e,n){let{dw:t,length:s}=n,{lineBroadening:i,lineBroadeningCenter:o}=e;if(o>1||o<0)throw new Error("The lineBroadeningCenter of gaussian shape should be inside of the window function: 0 - 1");let a=Math.PI*i*t,r=o*(s-1);return l=>Math.exp(-1*((r-l)*a)**2)}function Rn(e,n){return Nt({exponent:1,...e},n)}function Nt(e,n){let{length:t}=n,{exponent:s,offset:i}=e;if(t===void 0)throw new Error("length options should exists for sineBell shape");let o=Math.PI*i,a=Math.PI*(1-i)/(t-1);return r=>Math.sin(o+a*r)**s}function Nn(e,n){return Nt({...e,exponent:2},n)}function wn(e,n){let{length:t,dw:s}=n,i=-s/e.lineBroadening;return o=>{let a=Math.exp(i*o);return a/(a**2+Math.exp(-i*(o-t))**2)}}function Tn(e,n){let{kind:t,options:s}=e;switch(t){case"exponential":return kn(s,n);case"gaussian":return An(s,n);case"sineBell":return Rn(s,n);case"sineSquare":return Nn(s,n);case"traf":return wn(s,n);default:throw new Error(`Unknown distribution ${t}`)}}function me(e){let{shapes:n,windowOptions:t}=e,s=new Float64Array(t.length).fill(1);for(let[i,o]of Object.entries(n)){let{options:a,apply:r=!0}=o;if(!r)continue;let l=Mn(Tn({kind:i,options:a},t),t.length);L(s,{windowData:l,output:s})}return Dl(s,xl(s),{output:s})}import{TopicMolecule as Nl}from"openchemlib-utils";import{Molecule as Al}from"openchemlib";import{agnes as Ol}from"ml-hclust";import{Matrix as Sl}from"ml-matrix";import{Molecule as zn}from"openchemlib";function In(e,n={}){let t=n.output||structuredClone(e);for(let s of t)s.id=crypto.randomUUID();return t}var Hl={h:"1H",c:"13C"};function En(e){return Object.values(e).map(n=>Hl[n.toLowerCase()])}function vl(e){if(!e.from||!e.to)throw new Error("options from and to are mandatory")}async function ce(e,n){vl(n);let{from:t,to:s,minLength:i=0,maxLength:o,predictions:a,includeDiagonal:r=!1}=n,l={...n.joinDistance,H:.05,C:.5},{correlationPaths:m=Pl(e,{fromLabel:t,toLabel:s,minLength:i,maxLength:o})}=n,c=e.getGroupedDiastereotopicAtomIDs()||[],u=[];for(let D of c||[])u.push({...D,pathInfo:structuredClone(m[D.atoms[0]])});let f=a[s],g=a[t];if(!g||!f)throw new Error("predictions are not availaible");let d={x:g,y:f},y={x:{},y:{}};for(let D in y)for(let h of d[D].joinedSignals){if(!h.diaIDs)throw new Error("Signal has not diaIDs");y[D][h.diaIDs[0]]=h}let p={};for(let D of u){let h=D.pathInfo;if(h.paths.length===0||!y.x[h.oclID])continue;let S=h.paths;for(let P of S){if(!y.y[m[P.to].oclID])continue;let O={x:h,y:m[P.to]},x=`${O.x.oclID}-${O.y.oclID}`;if(x===`${h.oclID}-${h.oclID}`||p[x])continue;let H={id:crypto.randomUUID(),x:0,y:0,z:100},v={id:crypto.randomUUID(),x:{delta:0,diaIDs:[],atoms:[]},y:{delta:0,diaIDs:[],atoms:[]},peaks:[]};for(let F of["x","y"]){let j=O[F].oclID;H[F]=y[F][j].delta,v[F].delta=y[F][j].delta,v[F].diaIDs=[j];let{atoms:M}=y[F][j];M&&(v[F].atoms=M)}v.peaks=[H],p[x]=v}}r&&jl(p,{paths:m,signalsByDiaID:y});let C=Object.values(p),b=Ml(C,{joinDistance:l,from:t,to:s});return{nuclei:En({from:t,to:s}),joinedSignals:C,signals:Fl(C),zones:b}}function Pl(e,n){let{fromLabel:t,toLabel:s,minLength:i,maxLength:o=Number.MAX_SAFE_INTEGER}=n,a=e.diaIDs,r=e.moleculeWithH,l=e.distanceMatrix,m=zn.getAtomicNoFromLabel(t),c=zn.getAtomicNoFromLabel(s),u=[];for(let f=0;f<r.getAllAtoms();f++){let g={oclID:a[f],paths:[]};for(let d=0;d<r.getAllAtoms();d++){if(f===d||r.getAtomicNo(d)!==c||r.getAtomicNo(f)!==m)continue;let y=l[f][d];y>=i&&y<=o&&g.paths.push({from:f,to:d})}u.push(g)}return u}function Fl(e){let n=[];for(let t of e)for(let s of t.x.atoms||[])for(let i of t.y.atoms||[]){let o=structuredClone(t);o.x.atoms=[s],o.y.atoms=[i],n.push(o)}return In(n)}function jl(e,n){let{paths:t=[],signalsByDiaID:s}=n;for(let i of t){let o=i.oclID;if(!s.x[o]||e[`${o}-${o}`])continue;let a=s.x[o].delta,r=s.y[o].delta,l={id:crypto.randomUUID(),x:{delta:a,diaIDs:[o],atoms:s.x[o].atoms},y:{delta:r,diaIDs:[o],atoms:s.y[o].atoms},peaks:[{id:crypto.randomUUID(),x:a,y:r,z:1,minX:a,maxX:a,minY:r,maxY:r}]};e[`${i.oclID}-${i.oclID}`]=l}}function Ml(e,n){if(e.length===0)return[];let{joinDistance:t,from:s,to:i}=n,o=new Sl(e.map(d=>[d.x.delta,d.y.delta])),a=o.minColumn(0),r=o.maxColumn(0),l=o.minColumn(1),m=o.maxColumn(1);o.mulColumn(0,1/(r-a)),o.mulColumn(1,1/(m-l));let c=Math.hypot(t[s]/(r-a),t[i]/(m-l)),u=Ol(o.to2DArray(),{method:"centroid"}),f=Bn([u],c),g=[];for(let d of f){let y=[];d.isLeaf&&y.push(e[d.index]);for(let p of d.children)for(let C of p.indices())y.push(e[C]);g.push({id:crypto.randomUUID(),...kl(y,{joinDistance:t,from:s,to:i}),signals:y})}return g}function kl(e,n){let{joinDistance:t,from:s,to:i}=n,o=Number.MAX_SAFE_INTEGER,a=Number.MAX_SAFE_INTEGER,r=Number.MIN_SAFE_INTEGER,l=Number.MIN_SAFE_INTEGER;for(let m of e)m.x.delta<o&&(o=m.x.delta),m.x.delta>r&&(r=m.x.delta),m.y.delta<a&&(a=m.y.delta),m.y.delta>l&&(l=m.y.delta);return{x:{from:o-t[s],to:r+t[s]},y:{from:a-t[i],to:l+t[i]}}}function Bn(e,n){let t=e.length;for(let s=0;s<e.length;s++){let i=e[s];i.height>n&&(e.push(...i.children),e.splice(s--,1))}return e.length<t?Bn(e,n):e}async function Ln(e,n){let{minLength:t,maxLength:s,predictions:{H:i},includeDiagonal:o=!0,minCoupling:a=1.5}=n;if(!i)throw new Error("prediction is not availaible");let r={...n,from:"H",to:"H",includeDiagonal:o};return(!t||!s)&&(r.correlationPaths=Rl(e,i,a)),ce(e,r)}function Rl(e,n,t){let s=e.diaIDs,i=[],o={},a=n.signals;for(let m of a){let c=m.diaIDs[0];o[c]??={};for(let u of m.js){if(!u.diaIDs||u.diaIDs.length===0)throw new Error("should contains assigned coupling by atoms");let f=u.diaIDs[0];o[c][f]=Math.max(u.coupling,o[c][f]??Number.MIN_SAFE_INTEGER)}}let r=e.moleculeWithH,l=Al.getAtomicNoFromLabel("H");for(let m=0;m<r.getAllAtoms();m++){let c={oclID:s[m],paths:[]};for(let u=0;u<r.getAllAtoms();u++)m!==u&&r.getAtomicNo(u)===l&&r.getAtomicNo(m)===l&&o[s[m]]?.[s[u]]>=t&&c.paths.push({from:m,to:u});i.push(c)}return i}function Xn(e,n){async function t(s){let i=await fetch(n,{headers:{accept:"application/json","content-type":"application/json"},method:"POST",body:JSON.stringify({molfile:s.toMolfile({version:3})})});if(i.status!==200){let a=await i.text();throw new Error(`${i.statusText}: ${a}`)}let{data:o}=await i.json();return{nucleus:o.nucleus,joinedSignals:o.joinedSignals??[],signals:o.signals??[],ranges:o.ranges??[]}}return Object.defineProperty(t,"name",{value:`default${e[0].toUpperCase()}${e.slice(1)}Predictor`}),t}var qn=Xn("proton","https://nmr-prediction.service.zakodium.com/v1/predict/proton"),Yn=Xn("carbon","https://nmr-prediction.service.zakodium.com/v1/predict/carbon");async function Ye(e,n,t){let{cache:s,predictorOptions:i}=t;if(typeof s=="function"){let a=await s(e);if(a)return a}let o=await n(e,i);return typeof s=="function"&&await s(e,o),o}async function Wn(e,n={}){let{predictor:t=Yn,predictorOptions:s={},cache:i}=n;return e.molecule.getAllAtoms()===0?{nucleus:"13C",joinedSignals:[],signals:[],ranges:[]}:Ye(e,t,{cache:i,predictorOptions:s})}async function Zn(e,n){let{minLength:t=2,maxLength:s=3,joinDistance:i}=n;return ce(e,{...n,from:"H",to:"C",minLength:t,maxLength:s,joinDistance:i})}async function Vn(e,n){let{minLength:t=1,maxLength:s=1,joinDistance:i}=n;return ce(e,{...n,from:"H",to:"C",minLength:t,maxLength:s,joinDistance:i})}async function Un(e,n={}){let{predictor:t=qn,cache:s,predictorOptions:i={}}=n;return e.molecule.getAllAtoms()===0?{nucleus:"1H",joinedSignals:[],signals:[],ranges:[]}:Ye(e,t,{cache:s,predictorOptions:i})}function wt(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 wl={cosy:{predictor:Ln,required:["H"],message:"Proton prediction is missing so COSY could not be generated."},hsqc:{predictor:Vn,required:["H","C"],message:"Carbon and / or proton prediction is missing so HSQC could not be generated."},hmbc:{predictor:Zn,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:s={H:.05,C:.5},predictOptions:i={H:{},C:{},hsqc:{},hmbc:{},cosy:{}}}=n,o=new Nl(e),a=wt("H",i)?await Un(o,{...i?.H}):void 0,r=wt("C",i)?await Wn(o,i?.C):void 0,l={},m=o.diaIDs,c={};Gn(a,m)&&(c.H=a,"H"in i&&(l.proton=a)),Gn(r,m)&&(c.C=r,"C"in i&&(l.carbon=r));let f=["cosy","hsqc","hmbc"].filter(d=>d in i).map(async d=>{let{predictor:y,required:p,message:C}=wl[d];if(p.every(b=>b in c)){let b=await y(o,{predictions:c,...i[d],joinDistance:s});return{key:d,result:b}}else t&&t.warn(C);return{key:d,result:void 0}}),g=await Promise.all(f);for(let{key:d,result:y}of g)y&&(l[d]=y);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 Gn(e,n=[]){if(!e||e.ranges.length===0)return!1;let{signals:t}=e;for(let s of t)if(!s.diaIDs?.every(o=>n.includes(o)))return!1;return!0}import{xIsMonotonic as om,xRescale as am,xSequentialFillFromTo as rm}from"ml-spectra-processing";var ne=[{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 Tt={};for(let{value:e,multiplicity:n,names:t}of ne){n&&(Tt[e]=n-1);for(let s of t)n&&(Tt[s]=n-1)}var q=Tt;function ue(e){let n=structuredClone(e),t=e.reduce((s,i)=>{let{atoms:o=[]}=i;return Math.max(...o,s)},0)+1;for(let[s,i]of e.entries()){let{js:o=[],atoms:a=[t++]}=i,{newCouplings:r,tempSignals:l}=Tl(o,a,t+e.length);l.length>0&&n.push(...l),n[s].js=r,n[s].atoms=a}return n.sort((s,i)=>s.delta-i.delta),n}function Tl(e,n,t){let s=[];return{newCouplings:e.reduce((o,a)=>{let{atoms:r=[],multiplicity:l,coupling:m}=a;if(r.length===0&&m&&l){let c=[],u=q[l];for(let f=0;f<u;f++)t++,c.push({coupling:m,multiplicity:"d",atoms:[t]}),s.push(Il(m,[t],n));o.push(...c)}else o.push(a);return o},[]),tempSignals:s}}function Il(e,n,t){return{delta:1e5,atoms:n,js:[{coupling:e,atoms:t}]}}import{Matrix as Bl}from"ml-matrix";import{Matrix as It}from"ml-matrix";import{simpleClustering as El}from"ml-simple-clustering";function Y(e){let{couplingConstants:n,connectivity:t}=e,s=It.checkMatrix(n),i=t?It.checkMatrix(t):zl(s),{levels:o=Array.from({length:i.rows},()=>2),clusters:a=El(i.to2DArray(),{out:"indexes"})}=e;return{...e,levels:o,clusters:a,connectivity:i,couplingConstants:s}}function zl(e){let n=It.ones(e.rows,e.rows);for(let t=0;t<e.rows;t++)for(let s=t;s<e.columns;s++)e.get(t,s)===0&&(n.set(t,s,0),n.set(s,t,0));return n}function Ll(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 G(e){Ll(e);let n=e.length,t=[],s=Bl.zeros(n,n),i={};for(let o=0;o<n;o++){t.push(e[o].delta);let a=e[o].atoms[0];i[a]=o}for(let o=0;o<n;o++){let{atoms:a,js:r}=e[o],l=a[0];for(let m of r){let{coupling:c,atoms:u}=m,f=u[0];s.set(i[l],i[f],c),s.set(i[f],i[l],c)}}return Y({couplingConstants:s,chemicalShifts:t})}import{generateSpectrum as em}from"spectrum-generator";import Wl from"binary-search";import{Matrix as Zl}from"ml-matrix";import{SparseMatrix as We}from"ml-sparse-matrix";import{EVD as Xl,Matrix as Et}from"ml-matrix";function Jn(e,n){let t=[];for(let r=0;r<n;r++){let l=ql(r);(t[l]??=[]).push(r)}let s=Et.zeros(n,n),i=new Float64Array(n),o=[],a=0;for(let r=0;r<t.length;r++){let l=t[r];if(!l)continue;let m=l.length;if(o[r]={states:l,firstColumn:a,size:m},m===1){let d=l[0];s.set(d,a,1),i[a]=e.get(d,d),a++;continue}let c=new Et(m,m);for(let d=0;d<m;d++)for(let y=0;y<m;y++)c.set(d,y,e.get(l[d],l[y]));let u=new Xl(c,{assumeSymmetric:!0}),f=u.eigenvectorMatrix,g=u.realEigenvalues;for(let d=0;d<m;d++){for(let y=0;y<m;y++)s.set(l[y],a,f.get(y,d));i[a]=g[d],a++}}return{V:s,diagB:i,blocks:o}}function zt(e,n,t,s){let i=Et.zeros(s,s);for(let o=0;o+1<n.length;o++){let a=n[o],r=n[o+1];if(!a||!r)continue;let l=r.size,m=a.size,c=r.states,u=r.firstColumn,f=a.firstColumn,g=new Float64Array(l*l),d=new Float64Array(l*m);for(let p=0;p<l;p++){let C=c[p],b=p*m;for(let D=0;D<m;D++)d[b+D]=t.get(C,f+D);for(let D=0;D<l;D++)g[D*l+p]=e.get(C,u+D)}let y=new Float64Array(l);for(let p=0;p<m;p++){for(let C=0;C<l;C++)y[C]=d[C*m+p];for(let C=0;C<l;C++){let b=C*l,D=0;for(let h=0;h<l;h++)D+=g[b+h]*y[h];D!==0&&i.set(u+C,f+p,D)}}}return i}function ql(e){let n=0;for(;e;)e&=e-1,n++;return n}import{SparseMatrix as Yl}from"ml-sparse-matrix";function $n(e,n){let t=2*e*n,s=new Yl(t,t,{initialCapacity:2*e*n});for(let i=0;i<e;i++){let o=2*i*n,a=2*i*n;for(let r=0;r<n;r++)s.set(o+n+r,a+r,1)}return s}var Bt=.01;function _n(e,n={}){let{lineWidth:t=1,maxClusterSize:s=9,frequency:i=400}=n,o=Y(e),a=o.chemicalShifts.slice();for(let m=0;m<a.length;m++)a[m]=a[m]*i;let r=o.levels,l=[];for(let m of o.clusters){let c=m.map(p=>p<0?-p-1:p),u=1,f=0,g=[],d=[];if(m.length>s){let p=0;for(;m[p++]<0;);p=m[p-1],g.push(-a[p]);for(let C=0;C<m.length;C++)if(m[C]<0){let b=o.couplingConstants.get(p,c[C])/2,D=g.length;for(let h=0;h<D;h++)g.push(g[h]+b),g[h]-=b}g.sort((C,b)=>C-b),f=g.length,u=1;for(let C=0;C<f;C++)d.push(1)}else{let p=Ul(a,o.couplingConstants,r,o.connectivity,c),C=p.rows,{V:b,diagB:D,blocks:h}=Jn(p,C),S=new We(C,C),P=m.length;u=0;for(let F=0;F<P;F++){let j={rows:2**F},M={rows:2**(P-F-1)},k=$n(j.rows,M.rows);m[F]>=0?(S.add(k.mul(m[F]+1)),u++):S.add(k.mul(m[F]))}let O=Zl.zeros(C,C);S.forEachNonZero((F,j,M)=>{if(M>0)for(let k=0;k<b.columns;k++){let A=b.get(j,k);A!==0&&O.set(F,k,O.get(F,k)+A)}return M});let x=O.clone();S.forEachNonZero((F,j,M)=>{if(M<0)for(let k=0;k<b.columns;k++){let A=b.get(j,k);A!==0&&x.set(F,k,x.get(F,k)+A)}return M}),O=zt(b,h,O,C);let H=new We(O.to2DArray(),{threshold:Bt});x=zt(b,h,x,C);let v=new We(x.to2DArray(),{threshold:Bt});v.forEachNonZero((F,j,M)=>M),Vl(v,Bt),v.forEachNonZero((F,j,M)=>{let k=H.get(F,j);k=Math.min(Math.abs(k),Math.abs(M)),k*=k,f+=k;let A=D[F]-D[j],R=Wl(g,A,(N,Z)=>N-Z);return R<0?(g.splice(-1-R,0,A),d.splice(-1-R,0,k)):d[R]+=k,M})}let y=g.length;if(y>0){u/=f;let p=t/64,C=g[0],b=d[0],D=1;for(let h=1;h<y;h++)Math.abs(g[h]-C/D)<p?(b+=d[h],C+=g[h],D++):(l.push({x:-C/D/i,y:b*u}),C=g[h],b=d[h],D=1);l.push({x:-C/D/i,y:b*u})}}return l.filter(m=>m.x<1e3)}function Vl(e,n){e.forEachNonZero((t,s,i)=>Math.abs(i)<=n?0:i)}function Ul(e,n,t,s,i){let o=i.length,a=1;for(let p of i)a*=t[p];let r=new Array(o),l=new Array(o);for(let p=0;p<o;p++)r[p]=1<<o-1-p,l[p]=e[i[p]]*.5;let m=[],c=[],u=[],f=[],g=[];for(let p=0;p<o;p++){let C=i[p];for(let b=p+1;b<o;b++){let D=i[b];if(s.get(C,D)===1){let h=n.get(C,D);m.push(r[p]),c.push(r[b]),u.push(r[p]|r[b]),f.push(h*.25),g.push(h*.5)}}}let d=m.length,y=new We(a,a,{initialCapacity:a*(d+1)});for(let p=0;p<a;p++){let C=0;for(let b=0;b<o;b++)C+=(p&r[b])===0?l[b]:-l[b];for(let b=0;b<d;b++)(p&m[b])===0==((p&c[b])===0)?C+=f[b]:(C-=f[b],y.set(p,p^u[b],g[b]));C!==0&&y.set(p,p,C)}return y}import $l from"binary-search";import{EVD as _l,Matrix as Kl}from"ml-matrix";import{SparseMatrix as W}from"ml-sparse-matrix";import{SparseMatrix as Gl}from"ml-sparse-matrix";function Kn(e){let n=(e-1)/2,t=[],s=[];for(let m=0;m<e;m++)t.push(e-1-m-n),s.push(Math.sqrt(n*(n+1)-t[m]*(t[m]+1)));let i=Lt(s,1,e,e);for(let m=0;m<e;m++)s[m]=Math.sqrt(n*(n+1)-t[m]*(t[m]-1));let o=Lt(s,-1,e,e),a=i.clone().add(o).mul(.5),r=o.clone().mul(-1).add(i).mul(-.5),l=Lt(t,0,e,e);return{x:a,y:r,z:l,m:o,p:i}}function Lt(e,n,t,s){let i=new Gl(t,s,{initialCapacity:20});for(let o=0;o<e.length;o++)o-n>=0&&o-n<t&&o<s&&i.set(o-n,o,e[o]);return i}var Jl=Kn(2);function Re(e){return e===2?Jl:Kn(e)}var Ze=.01;function J(e,n={}){let{lineWidth:t=1,maxClusterSize:s=9,frequency:i=400}=n,o=Y(e),a=o.chemicalShifts.slice();for(let m=0;m<a.length;m++)a[m]=a[m]*i;let r=o.levels,l=[];for(let m of o.clusters){let c=m.map(p=>p<0?-p-1:p),u=1,f=0,g=[],d=[];if(m.length>s){let p=0;for(;m[p++]<0;);p=m[p-1],g.push(-a[p]);for(let C=0;C<m.length;C++)if(m[C]<0){let b=o.couplingConstants.get(p,c[C])/2,D=g.length;for(let h=0;h<D;h++)g.push(g[h]+b),g[h]-=b}g.sort((C,b)=>C-b),f=g.length,u=1;for(let C=0;C<f;C++)d.push(1)}else{let p=Ql(a,o.couplingConstants,r,o.connectivity,c),C=p.rows,b=new _l(p),D=b.eigenvectorMatrix,h=b.realEigenvalues,S=new W(C,C),P=m.length;u=0;for(let F=0;F<P;F++){let j=Re(r[c[F]]),M=1;for(let N=0;N<F;N++)M*=r[c[N]];let k=W.eye(M);M=1;for(let N=F+1;N<P;N++)M*=r[c[N]];let A=W.eye(M),R=k.kroneckerProduct(j.m).kroneckerProduct(A);m[F]>=0?(S.add(R.mul(m[F]+1)),u++):S.add(R.mul(m[F]))}let O=Kl.zeros(C,C);S.forEachNonZero((F,j,M)=>{if(M>0)for(let k=0;k<D.columns;k++){let A=D.get(j,k);A!==0&&O.set(F,k,O.get(F,k)+A)}return M});let x=O.clone();S.forEachNonZero((F,j,M)=>{if(M<0)for(let k=0;k<D.columns;k++){let A=D.get(j,k);A!==0&&x.set(F,k,x.get(F,k)+A)}return M}),O=D.transposeMultiply(O);let H=new W(O.to2DArray(),{threshold:Ze});Qn(H,Ze),x=D.transposeMultiply(x);let v=new W(x.to2DArray(),{threshold:Ze});v.forEachNonZero((F,j,M)=>M),Qn(v,Ze),v.forEachNonZero((F,j,M)=>{let k=O.get(F,j);k=Math.min(Math.abs(k),Math.abs(M)),k*=k,f+=k;let A=h[F]-h[j],R=$l(g,A,(N,Z)=>N-Z);return R<0?(g.splice(-1-R,0,A),d.splice(-1-R,0,k)):d[R]+=k,M})}let y=g.length;if(y>0){u/=f;let p=t/64,C=g[0],b=d[0],D=1;for(let h=1;h<y;h++)Math.abs(g[h]-C/D)<p?(b+=d[h],C+=g[h],D++):(l.push({x:-C/D/i,y:b*u}),C=g[h],b=d[h],D=1);l.push({x:-C/D/i,y:b*u})}}return l.filter(m=>m.x<1e3)}function Qn(e,n){e.forEachNonZero((t,s,i)=>Math.abs(i)<=n?0:i)}function Ql(e,n,t,s,i){let o=1;for(let r of i)o*=t[r];let a=new W(o,o);for(let r=0;r<i.length;r++){let l=i[r],m=Re(t[l]),c=1;for(let y=0;y<r;y++)c*=t[i[y]];let u=W.eye(c);c=1;for(let y=r+1;y<i.length;y++)c*=t[i[y]];let f=W.eye(c),g=e[l],d=u.kroneckerProduct(m.z).kroneckerProduct(f);a.add(d.mul(g));for(let y=0;y<i.length;y++){let p=i[y];if(s.get(l,p)===1){let C=Re(t[p]),b=1;for(let P=0;P<y;P++)b*=t[i[P]];let D=W.eye(b);b=1;for(let P=y+1;P<i.length;P++)b*=t[i[P]];let h=W.eye(b),S=u.kroneckerProduct(m.x).kroneckerProduct(f).mmul(D.kroneckerProduct(C.x).kroneckerProduct(h));S.add(u.kroneckerProduct(m.y).kroneckerProduct(f).mul(-1).mmul(D.kroneckerProduct(C.y).kroneckerProduct(h))),S.add(u.kroneckerProduct(m.z).kroneckerProduct(f).mmul(D.kroneckerProduct(C.z).kroneckerProduct(h))),a.add(S.mul(n.get(l,p)/2))}}}return a}function es(e,n={}){let t=Y(e),{lineWidth:s=1,frequency:i=400,from:o=0,to:a=10,nbPoints:r=16*1024,noise:l,baseline:m,shape:c={kind:"gaussian"},isProton:u=t.levels.every(g=>g===2)}=n,f=u?_n(t,n):J(t,n);return em(f,{generator:{from:o,to:a,nbPoints:r},peakOptions:{shape:c,width:s/i},noise:l,baseline:m})}import{agnes as tm}from"ml-hclust";import{Matrix as nm}from"ml-matrix";function $(e,n={}){let t=Y(e),{chemicalShifts:s,couplingConstants:i,connectivity:o}=t,{frequency:a=400,maxClusterSize:r=9}=n,l=sm(s,i,a),m=tm(l,{method:"single",isDistanceMatrix:!0}),c=[],u=s.length;Xt(m,c,{maxClusterSize:r,force:!1,nSpins:u,connectivity:o});let f=im(c,r),g=f.length,d=[];for(let y=0;y<g;y++){let p=[];for(let C=0;C<u;C++){let b=f[y][C];b!==0&&p.push(b<0?-(C+1):C)}d.push(p)}return d}function Xt(e,n,t){let{maxClusterSize:s,force:i,nSpins:o,connectivity:a}=t;if(!i&&e.size<=s)n.push(ts(e.indices(),o));else for(let r of e.children)if(r.size<=s){let l=ts(r.indices(),o),m=0;for(let c=0;c<o;c++)if(l[c]===1){for(let u=0;u<o;u++)a.get(c,u)===1&&l[u]===0&&(l[u]=-1,m++);m++}m<=s?n.push(l):r.index<0?Xt(r,n,{maxClusterSize:s,force:!0,nSpins:o,connectivity:a}):(l[r.index]=2,n.push(l))}else Xt(r,n,{maxClusterSize:s,force:!1,nSpins:o,connectivity:a})}function sm(e,n,t){let s=n.rows,i=n.columns,o=nm.zeros(s,s);for(let a=0;a<s;a++)for(let r=a;r<i;r++){let l=n.get(a,r);if(e[a]-e[r]!==0){let m=1-Math.abs(l/((e[a]-e[r])*t));o.set(a,r,m),o.set(r,a,m)}else a===r||l!==0||(o.set(a,r,1),o.set(r,a,1))}return o.to2DArray()}function im(e,n){for(let t=e.length-1;t>=0;t--){let s=e[t],i=s.length,o=0;for(;o<i&&s[o++]!==-1;);if(!(o>=i))for(let a=e.length-1;a>=t+1;a--){let r=e[a],l=0,m=0;for(let c=0;c<i;c++)s[c]*r[c]===-1&&m++,(s[c]!==0||r[c]!==0)&&l++;if(m>0&&l<=n){for(let c=0;c<i;c++)r[c]===1?s[c]=1:r[c]===-1&&s[c]!==1&&(s[c]=-1);e.splice(a,1)}}}return e}function ts(e,n){let t=new Int16Array(n);for(let s of e)t[s]=1;return t}function lm(e){for(let n of e){if(!n.js)throw new Error("There is not js");if(!n.atoms)throw new Error("There is not atoms");for(let t of n.js)if(!t.atoms)throw new Error("There is not atoms")}}function Ve(e,n={}){let t=ue(e);lm(t);let{frequency:s=400,shape:i={kind:"gaussian"},from:o=0,to:a=10,lineWidth:r=1,nbPoints:l=16*1024,maxValue:m=1e8,maxClusterSize:c=9,...u}=n;if(t.length===0)return{x:rm({from:o,to:a,size:l}),y:new Float64Array(l)};let f=G(t);f.clusters=$(f,{frequency:s,maxClusterSize:c});let g=es(f,{frequency:s,from:o,to:a,nbPoints:l,lineWidth:r,shape:i,maxClusterSize:c,...u});return m&&om(g.y)===0&&(g.y=am(g.y,{max:m})),g}import{getGyromagneticRatio as ns}from"gyromagnetic-ratio";function Ne(e,n){let{nucleus:t,frequency:s}=n,i=ns(e),o=ns(t);if(!o||!i)throw new Error(`${e} or ${t} is not supported`);return s*i/o}var iC=Ne;function ss(e,n){let{nbPoints:t,lineWidth:s,frequency:i}=n,o=[];for(let a in e)if(a==="proton"||a==="carbon"){let r=e[a];if(!r)continue;o.push(mm(r,{nbPoints:t,lineWidth:s,...n[a],experiment:a,frequency:i}))}return o}function mm(e,n){let{frequency:t=400,experiment:s}=n,i=Ne(e.nucleus,{nucleus:"1H",frequency:t}),{x:o,y:a}=Ve(e.signals,{...n,frequency:i});return{data:{x:o,re:a,im:null},info:{nucleus:e.nucleus,dimension:1,isComplex:!1,originFrequency:i,baseFrequency:i,pulseSequence:"prediction",experiment:s,isFt:!0},ranges:{values:e.ranges}}}import{xEnsureFloat64 as cm}from"ml-spectra-processing";import{generateSpectrum2D as um}from"spectrum-generator";function se(e){return typeof e!="object"?{x:e,y:e}:{...e}}function is(e,n={}){let{from:t=-1,to:s=12,nbPoints:i=512,factor:o=3}=n,{width:a=.02}=n,r={x:[],y:[],z:[]};for(let c of e)r.x.push(c.x.delta),r.y.push(c.y.delta),r.z.push(1e6);let{z:l,...m}=um(fm(r),{generator:{from:se(t),to:se(s),nbPoints:se(i)},peaks:{width:se(a),factor:o}});return{z:l.map(cm),...m}}function fm(e){let n=structuredClone(e);for(let t=0;t<n.x.length;t++)for(let s=t+1;s<n.x.length;s++)n.x[t]===n.x[s]&&n.y[t]===n.y[s]&&(n.z[t]+=n.z[s],n.x.splice(s,1),n.y.splice(s,1),n.z.splice(s,1),s--);return n}function os(e,n){let t=Ne(e[1],{nucleus:e[0],frequency:n});return[n,t]}function rs(e,n){let t=[];for(let s in e){if(!dm(s)||!e[s])continue;let i=e[s];t.push(gm(i,{experiment:s,...n}))}return t}function gm(e,n){let{signals:t,zones:s,nuclei:i}=e,{experiment:o,frequency:a,width:r=pm(i),nbPoints:l,fromTo:m}=n,c=os(i,a),u=m[as(i[0])],f=m[as(i[1])],g=Cm(r,c),d=is(t,{from:{x:u.from,y:f.from},to:{x:u.to,y:f.to},nbPoints:l,factor:3,width:g}),y=c.join(",");return{data:{rr:{...d,noise:.01}},info:{nucleus:i,originFrequency:y,baseFrequency:y,pulseSequence:o,experiment:"2d"},zones:{values:s}}}function dm(e){return["cosy","hsqc","hmbc"].includes(e)}function pm(e){return{x:8,y:e[0]===e[1]?8:24}}function Cm(e,n){let t=se(e);return{x:t.x/n[0],y:t.y/n[1]}}function as(e){return e.includes("H")?"proton":"carbon"}async function OC(e,n={}){let{logger:t,simulation:s={oneD:{},twoD:{}},prediction:i={}}=n,{spectra:o}=await U(e,{logger:t,...i});!("frequency"in s)&&t&&t.warn("Frequency is settled to 400 MHz");let{frequency:a=400,oneD:r,twoD:l}=s,m={proton:{from:-1,to:12},carbon:{from:-10,to:220},nbPoints:65536,lineWidth:1,...r},c={frequency:a,fromTo:{proton:m.proton,carbon:m.carbon},nbPoints:{x:1024,y:1024},...l},u=ss(o,{frequency:a,...m}),f=rs(o,c);return{spectra:[...u,...f],molecules:[{molfile:e.toMolfile()}]}}import{TreeSet as Dm}from"ml-tree-set";function ls(e){let{restrictionByCS:n,predictions:t,targets:s,useIntegrationRestriction:i}=e,{tolerance:o,chemicalShiftRestriction:a}=n,r=Math.abs(o),l={};for(let m in t){let c=t[m];if(c.error&&(c.error=Math.abs(c.error)),l[m]=[],s)for(let u in s){let f=s[u];if(i&&f.integration>0?c.nbAtoms-f.integration<1:!0)if(!a||c.delta===void 0)l[m].push(u);else{let d=r;c.error&&(d=Math.max(d,c.error));let y=f.signals&&f.signals.length>0?f.signals[0].delta:(f.to+f.from)/2;Math.abs(c.delta-y-r)<4*r&&l[m].push(u)}}l[m].push("*")}return l}function ms(e,n){let{useIntegrationRestriction:t,diaIDPeerPossibleAssignment:s,nbAllowedUnAssigned:i,restrictionByCS:o,predictions:a,targets:r}=n,{useChemicalShiftScore:l}=o,m=0,c=e.length,u={},f=[];for(let p=0;p<e.length;p++){let C=e[p];C&&C!=="*"&&(f.push(p),u[C]||(u[C]=[]),u[C].push(s[p])),C==="*"&&m++}if(m>i)return 0;let g=Object.keys(u);if(g.length===0)return 0;if(t)for(let p of g){let C=u[p],b=0;for(let h of C){let S=a[h];b+=S.allHydrogens}let{integration:D}=r[p];if(b-D>=.5)return 0}let d=l?ym(e,n):1,y=m/c;return d-y}function ym(e,n){let{tolerance:t}=n.restrictionByCS,{diaIDPeerPossibleAssignment:s,predictions:i,targets:o}=n,a=0,r=0;for(let l=0;l<e.length;l++){let m=e[l];if(m&&m!=="*"){r++;let c=s[l],u=i[c],f=o[m],g=t;if(u.error&&(g=Math.max(u.error,t)),u.delta===void 0)a+=1;else{let d=f.signals&&f.signals.length>0?f.signals[0].delta:(f.to+f.from)/2,y=Math.abs(u.delta-d);y<g?a+=1:(y=Math.abs(y-g),a+=-.25/g*y+1)}}}return r>0&&(a/=r),a}function qt(e,n,t,s){let{nSources:i,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,lowerBoundScore:u,nbAllowedUnAssigned:f,possibleAssignmentMap:g,useIntegrationRestriction:d,diaIDPeerPossibleAssignment:y}=e;if(Date.now()-r>a)return;let p=y[n],C=g[p];for(let b of C){t[n]=b;let D=ms(t,{useIntegrationRestriction:d,diaIDPeerPossibleAssignment:y,nbAllowedUnAssigned:f,restrictionByCS:o,predictions:c,targets:m});if(D===0){b==="*"&&(t[n]=null);continue}n===i-1&&D>=u?bm(s,{predictions:c,partial:t,score:D,maxSolutions:l}):n<i-1&&qt({nSources:i,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:l,targets:m,predictions:c,lowerBoundScore:u,nbAllowedUnAssigned:f,possibleAssignmentMap:g,useIntegrationRestriction:d,diaIDPeerPossibleAssignment:y},n+1,structuredClone(t),s)}}function bm(e,n){let{score:t,maxSolutions:s,partial:i,predictions:o}=n;e.nSolutions++;let a={assignment:structuredClone(i),score:t/hm(i,o)};if(e.nSolutions>=s){let r=e.solutions.last();a.score>r.score&&(e.solutions.pollLast(),e.solutions.add(a))}else e.solutions.add(a),e.nSolutions++}function hm(e,n){let t=Object.keys(n).length,s=new Set(e),i=t-s.size;return i>0?2*i:1}var xm=(e,n)=>n.score-e.score;async function Ue(e){let{restrictionByCS:n={},useIntegrationRestriction:t,timeout:s,minScore:i,nbAllowedUnAssigned:o,maxSolutions:a,targets:r,joinedSignals:l}=e,{tolerance:m=1,useChemicalShiftScore:c=!1,chemicalShiftRestriction:u=!0}=n,f=l.length,g={};for(let h of l){let S=h.diaIDs[0],P=h.atoms[0];g[S]={...h,diaIDIndex:P,allHydrogens:h.nbAtoms}}let d=ls({restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:u},useIntegrationRestriction:t,predictions:g,targets:r}),y=Object.keys(d),p=new Array(f).fill(null),C={solutions:new Dm(xm),nSolutions:0},b=Date.now();qt({nSources:f,restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:u},timeout:s,timeStart:b,targets:r,predictions:g,maxSolutions:a,lowerBoundScore:i,nbAllowedUnAssigned:o,possibleAssignmentMap:d,diaIDPeerPossibleAssignment:y,useIntegrationRestriction:t},0,p,C);let D=[];for(let h of C.solutions.elements){let{assignment:S,score:P}=h,O=structuredClone(r);for(let x=0;x<S.length;x++){let H=S[x];if(typeof H!="string")continue;let v=O[H];(!v.signals||v.signals.length===0)&&(v.signals=[{delta:(v.to+v.from)/2}]);let F=v.signals[0];F.diaIDs||(F.diaIDs=[]),H&&F.diaIDs.push(y[x])}D.push({score:P,assignment:Object.values(O)})}return D}function Hm(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 Om(e){for(let n of e)if(n.integration===void 0)throw new Error("ranges has not integration property")}async function LC(e,n,t={}){let{restrictionByCS:s,minScore:i=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:r=6e3,predictionOptions:l={}}=t;if(!n)throw new Error("It is needed a OCL molecule instance to assign");let{spectra:m}=await U(n,{predictOptions:{H:l}}),c=m.proton?.joinedSignals||[];Om(e),Hm(c);let u={};for(let f of e){let{id:g=crypto.randomUUID()}=f;u[g]=structuredClone(f)}return 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i=s.experimentType;i==="1d"&&(i=s.atomType[0].toUpperCase()),n.add(i)}return{types:Array.from(n),hasProton:n.has("H"),hasCarbon:n.has("C"),hasHSQC:n.has("hsqc")}}async function ky(e,n={}){let{restrictionByCS:t={},justAssign:s,minScore:i=.01,maxSolutions:o=10,nbAllowedUnAssigned:a,timeout:r=6e3,predictionOptions:l={},predictions:m={},correlation:c={}}=n,{tolerance:u={H:.2,C:1},useChemicalShiftScore:f=!1,chemicalShiftRestriction:g=!0}=t,d=e.molecule;if(!d)throw new Error("It is needed a molecule to assign");d.addImplicitHydrogens(),Jm(d);let y=Gs(e.spectra),{targets:p,correlations:C}=_s(y,c),{assignmentOrder:b}=Qt(C,s);return await Vs({restrictionByCS:{tolerance:u,useChemicalShiftScore:f,chemicalShiftRestriction:g},spectra:y,molecule:d,timeout:r,minScore:i,maxSolutions:o,assignmentOrder:b,nbAllowedUnAssigned:a,correlations:C,targets:p,predictionOptions:l,predictions:m})}var $m={unspecified:"Unspecified",unknown:"Unknown",signal:"Signal",residualSolvent:"Residual solvent",reference:"Reference",nmrSolvent:"NMR Solvent",impurity:"Impurity",standard:"Standard",artifact:"Artifact",p1:"Product 1",p2:"Product 2",p3:"Product 3"};function _m(e){return typeof e=="string"&&$m[e]!==void 0}function ae(e){return e===void 0?"signal":_m(e)?e:"unspecified"}var et=new Set(["signal"]);var Ks=ne.toSorted((e,n)=>e.multiplicity===null&&n.multiplicity===null?0:e.multiplicity===null?1:n.multiplicity===null?-1:e.multiplicity-n.multiplicity),en=Ks.map(e=>e.value),tt=Ks.map(e=>e.acs||e.value);import{Molecule as Km}from"openchemlib";import{TopicMolecule as Qm}from"openchemlib-utils";function Te(e,n,t){let{name:s}=e,i=t[s],{idCode:o}=n[i];if(i===void 0)throw new Error("atom map does not exists");return{...e,idCode:o,atom:i}}function Qs(e,n,t){let s=[];for(let i of e){let{from:o,to:a}=i;s.push({...i,from:o.map(r=>Te(r,n,t)),to:a.map(r=>Te(r,n,t))})}return s}function ei(e,n,t){let s=[];for(let i of e){let{atoms:o}=i;s.push({...i,atoms:o.map(a=>Te(a,n,t))})}return s}function ni(e,n){let t=[],s=tn(n),i=n[0].nucleusType.atomicNumber;for(let o of e){let a=tn(o.from),r=ti(s,a),m=o[r?"to":"from"],c=r?a:tn(o.to),{nucleusType:{atomicNumber:u},idCode:f}=m[0];!ti(s,c)||u!==i||t.push({coupling:o.value,atoms:m.map(g=>g.atom),diaIDs:[f]})}return t}function ti(e,n){for(let t of e)if(n.has(t))return!0;return!1}function tn(e){let n=e.filter(t=>t.shift!==null).map(t=>t.shift);return new Set(n)}function si(e,n,t){let s=new Set,i=[];for(let o of e){let{name:a}=o,r=n[a],{idCode:l}=t[r];if(!r)throw new Error("atom mapping does not exists");s.add(l),i.push(r)}return{diaIDs:Array.from(s),atoms:i}}function ii(e){let n=[];for(let t of e){let{atoms:s=[],...i}=t;if(s.length>1)for(let o of s)n.push({...i,atoms:[o]});else n.push(t)}return n}function oi(e){let n=[];for(let t of e){let s=ii(t.js);for(let i of t.atoms){let o={...t,atoms:[i],nbAtoms:1,js:s};n.push(o)}}return n}function ai(e,n){let{atomicNumber:t=1,atomMap:s,molfile:i}=n,o=[],a=Km.fromMolfile(i),l=new Qm(a).diaIDsAndInfo,m=Qs(e.couplings,l,s),c=ei(e.shifts,l,s);for(let u of c){let{atoms:f,value:g}=u;if(!f.some(y=>y.nucleusType.atomicNumber===t))continue;let d={delta:g,nbAtoms:f.length,...si(f,s,l),js:ni(m,f)};o.push(d)}return oi(o)}function ri(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:mc(e.sst),analysisType:e.at,inchiKey:e.ik,populations:ec(e.p),lineShapes:lc(e.l),shiftGroups:ac(e.sg),shifts:tc(e.s),couplingGroups:rc(e.cg),couplings:nc(e.c),atoms:sc(e.a),bonds:ic(e.b)}}function ec(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 tc(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 nc(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 sc(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,nucleusType:cc(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 ic(e){let n=[];for(let t of e)n.push({id:t.id,bondType:oc(t.b),stereochemistryFlags:t.rs,spinSystemFlags:t.sf,atoms:t.a});return n}function oc(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 ac(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 rc(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 lc(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 mc(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 cc(e){return{atomicNumber:(e&65024)>>9,isotope:e&511}}function li(e,n){let{logger:t}=n;t.debug("Parsing CT json results");let s=ri(e),i=uc(s),o=fc(s);return{...s,shifts:i,couplings:o}}function uc(e){let n=e.shifts,t=gc(e),s=mi(e),i=[];for(let o of n){let a=t[o.shiftGroup];if(!a)throw new Error(`Shift group ${o.shiftGroup} not found`);let r=s[o.id];if(!r)throw new Error(`Atom not found: ${o.id}`);i.push({atoms:r,value:a.shift.value})}return i}function fc(e){let n=e.couplings,t=dc(e.couplingGroups),s=mi(e),i=[];for(let o of n){let a=t[o.couplingGroup];if(!a)throw new Error(`Coupling group ${o.couplingGroup} not found`);let r=s[o.shifts.from];if(!r)throw new Error(`Atom not found: ${o.shifts.from}`);let l=s[o.shifts.to];if(!l)throw new Error(`Atom not found: ${o.shifts.to}`);i.push({from:r,to:l,value:a.coupling.value})}return i}function mi(e){let n={};for(let t of e.atoms){if(!t.shift)continue;let s=t.shift;n[s]||(n[s]=[]),n[s].push(t)}return n}function gc(e){let n={};for(let t of 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grease\u1DA0"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"e29fb191-db1b-45f2-8c2f-85d7229fb1ae"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"9fb191db-1ba5-428c-af85-d7229fb1aed3"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"b191db1b-a5f2-4c2f-85d7-229fb1aed368"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.28,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.275,to:.28500000000000003}],nucleus:"1H",solvent:"D\u2082O",id:"91db1ba5-f28c-4f85-9722-9fb1aed36811"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.61,assignment:"CH\u2083"}],integration:18,from:2.5931249999999997,to:2.626875}],nucleus:"1H",solvent:"D\u2082O",id:"db1ba5f2-8c2f-45d7-a29f-b1aed3681147"},{names:["hydrogen"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"1ba5f28c-2f85-4722-9fb1-aed368114712"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.78,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.775,to:7.785},{signals:[{js:[],delta:7.14,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.135,to:7.145}],nucleus:"1H",solvent:"D\u2082O",id:"a5f28c2f-85d7-429f-b1ae-d36811471295"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.18,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.175,to:.185}],nucleus:"1H",solvent:"D\u2082O",id:"f28c2f85-d722-4fb1-aed3-6811471295bc"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.34,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.335,to:3.3449999999999998}],nucleus:"1H",solvent:"D\u2082O",id:"8c2f85d7-229f-41ae-9368-11471295bc05"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.4,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.3950000000000005,to:4.405}],nucleus:"1H",solvent:"D\u2082O",id:"2f85d722-9fb1-4ed3-a811-471295bc05d0"},{names:["n-pentane"],smiles:"CCCCC",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"85d7229f-b1ae-4368-9147-1295bc05d0d6"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.85675,to:.90325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.3,assignment:"CH\u2082"}],integration:2,from:1.24025,to:1.35975}],nucleus:"1H",solvent:"D\u2082O",id:"d7229fb1-aed3-4811-8712-95bc05d0d6a8"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.17,assignment:"CH\u2083"}],integration:6,from:1.1575,to:1.1824999999999999},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:4.02,assignment:"CH"}],integration:1,from:3.9699999999999998,to:4.069999999999999}],nucleus:"1H",solvent:"D\u2082O",id:"229fb1ae-d368-4147-9295-bc05d0d6a885"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.7,assignment:"CH\u2083"}],integration:3,from:1.68325,to:1.71675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.95,assignment:"CH\u2082(1)"}],integration:1,from:4.9325,to:4.9675},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.06,assignment:"CH\u2082(2)"}],integration:1,from:5.0337499999999995,to:5.08625},{signals:[{js:[],delta:5.9,assignment:"CH",multiplicity:"m"}],integration:1,from:5.875,to:5.925000000000001}],nucleus:"1H",solvent:"D\u2082O",id:"9fb1aed3-6811-4712-95bc-05d0d6a88510"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.52,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.495,to:8.545},{signals:[{js:[],delta:7.45,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.425,to:7.4750000000000005},{signals:[{js:[],delta:7.87,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.845,to:7.8950000000000005}],nucleus:"1H",solvent:"D\u2082O",id:"b1aed368-1147-4295-bc05-d0d6a88510f8"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:6.93,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.904999999999999,to:6.955},{signals:[{js:[],delta:6.26,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.234999999999999,to:6.285}],nucleus:"1H",solvent:"D\u2082O",id:"aed36811-4712-45bc-85d0-d6a88510f8b5"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:3.07,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.045,to:3.0949999999999998},{signals:[{js:[],delta:1.87,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.8450000000000002,to:1.895}],nucleus:"1H",solvent:"D\u2082O",id:"d3681147-1295-4c05-90d6-a88510f8b557"},{names:["silicone grease"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"68114712-95bc-45d0-96a8-8510f8b55765"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.74,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.7150000000000003,to:3.765},{signals:[{js:[],delta:1.88,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.855,to:1.9049999999999998}],nucleus:"1H",solvent:"D\u2082O",id:"11471295-bc05-40d6-a885-10f8b5576534"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"471295bc-05d0-46a8-8510-f8b55765349a"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.99,assignment:"CH\u2083"}],integration:6,from:.9675,to:1.0125},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.57,assignment:"CH\u2082"}],integration:4,from:2.53875,to:2.60125}],nucleus:"1H",solvent:"D\u2082O",id:"1295bc05-d0d6-4885-90f8-b55765349ad7"}];function nn(e,n){let{x:t,re:s,im:i}=e,o=me({shapes:n,windowOptions:{dw:t[1]-t[0],length:s.length}}),a=L(s,{windowData:o}),r=L(i,{windowData:o});return{x:t,re:a,im:r}}var Dc={updateXDomain:!0,updateYDomain:!1},xc={exponential:{apply:!0,options:{lineBroadening:.3}},sineBell:{apply:!1,options:{offset:0}},sineSquare:{apply:!1,options:{offset:0}},traf:{apply:!1,options:{lineBroadening:.3}},gaussian:{apply:!1,options:{lineBroadening:-.4,lineBroadeningCenter:.5}}};function Hc(e,n){if(!gi(e))throw new Error("apodization not applicable on this data");let{x:t,re:s,im:i}=e.data,o=nn({x:t,re:s,im:i},n);e.data={...e.data,...o}}function gi(e){return!!(e.info.isComplex&&e.info.isFid)}function Oc(e,n){return{once:!0,reduce:n}}var di={name:"apodization",label:"Apodization / Window functions",domainUpdateRules:Dc,apply:Hc,reduce:Oc,isApplicable:gi};import{xSequentialFillFromStep as jc}from"ml-spectra-processing";import{xEnsureFloat64 as bi}from"ml-spectra-processing";import{EigenvalueDecomposition as Sc,Matrix as vc}from"ml-matrix";import{matrixCreateEmpty as pi}from"ml-spectra-processing";function Ci(e,n){let t=pi({nbRows:e,nbColumns:n}),s=pi({nbRows:e,nbColumns:n});return{re:t,im:s}}var Pc=1e-14;function yi(e,n){let{nbColumns:t}=n,s=Fc(e,n),i=2*t,o=new vc(i,i),a=new Float64Array(i);for(let g=0;g<t;g++){let d=s.re[g+1],y=s.im[g+1];a[g]=d[0],a[g+t]=y[0];for(let p=0;p<t;p++){let C=d[p+1],b=y[p+1];o.set(g,p,C),o.set(g,p+t,-b),o.set(g+t,p,b),o.set(g+t,p+t,C)}}let{realEigenvalues:r,eigenvectorMatrix:l}=new Sc(o,{assumeSymmetric:!0}),m=0;for(let g=0;g<i;g++)r[g]>m&&(m=r[g]);let c=m*Pc,u=new Float64Array(i);for(let g=0;g<i;g++){let d=r[g];if(d<=c)continue;let y=0;for(let p=0;p<i;p++)y+=l.get(p,g)*a[p];u[g]=y/d}let f={re:new Float64Array(t),im:new Float64Array(t)};for(let g=0;g<t;g++){let d=0,y=0;for(let p=0;p<i;p++){let C=u[p];d+=l.get(g,p)*C,y+=l.get(g+t,p)*C}f.re[g]=d,f.im[g]=y}return f}function Fc(e,n){let{re:t,im:s}=e,{offset:i,nbRows:o,nbColumns:a}=n,r=a+1,l=Ci(r,r);for(let m=0;m<r;m++){let c=0,u=0;for(let f=0;f<o;f++){let g=t[i+f],d=s[i+f],y=t[i+m+f],p=s[i+m+f];c+=g*y+d*p,u+=g*p-d*y}l.re[0][m]=c,l.im[0][m]=u,l.re[m][0]=c,l.im[m][0]=-u}for(let m=1;m<r;m++){let c=l.re[m-1],u=l.im[m-1],f=i+m-1,g=f+o,d=t[f],y=s[f],p=t[g],C=s[g];for(let b=m;b<r;b++){let D=i+b-1,h=D+o,S=t[D],P=s[D],O=t[h],x=s[h],H=c[b-1]-(d*S+y*P)+(p*O+C*x),v=u[b-1]-(d*P-y*S)+(p*x-C*O);l.re[m][b]=H,l.im[m][b]=v,l.re[b][m]=H,l.im[b][m]=-v}}return l}function ye(e,n){let t=bi(e.re),s=bi(e.im),{nbCoefficients:i,nbPoints:o,nbInputs:a=t.length/2}=n,r=Math.abs(o),l=o<0?r:0,m=2*Math.ceil((a+r+i)/2);if(t.length<m-l)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${t.length})`);let c=new Float64Array(t.length),u=new Float64Array(s.length);o<0?(c.set(t.subarray(0,t.length-r),r),u.set(s.subarray(0,t.length-r),r)):(c.set(t.subarray(o),r),u.set(s.subarray(o),r));let f=yi({re:t,im:s},{offset:r-l,nbRows:a,nbColumns:i}),g=f.re,d=f.im;for(let y=0;y<r;y++){let p=0,C=0,b=r-y;for(let D=0;D<i;D++){let h=b+D,S=h<r?c[h]:t[h-l],P=h<r?u[h]:s[h-l],O=g[D],x=d[D];p+=O*S-x*P,C+=O*P+x*S}c[b-1]=p,u[b-1]=C}return{re:c,im:u}}var Mc={updateXDomain:!0,updateYDomain:!0};function kc(e,n={}){if(!hi(e))throw new Error("Digital Filter is not applicable on this data");let{info:t,filters:s,data:i,data:{re:o,im:a}}=e,{lpNumberOfCoefficients:r=0,tdOff:l=0}=t,{nbCoefficients:m=r,nbPoints:c=l/2,nbInputs:u=Math.floor(o.length/2-m-c)}=n,{re:f,im:g}=ye({re:o,im:a},{nbCoefficients:m,nbInputs:u,nbPoints:c}),d=s.find(p=>p.name==="backwardLinearPrediction");d&&(d.value={nbCoefficients:m,nbPoints:c,nbInputs:u});let y=i.x;Object.assign(i,{re:f,im:g,x:c<0?jc({from:0,size:f.length,step:y[1]-y[0]}):y})}function hi(e){return!!(e.info.isComplex&&e.info.isFid)}function Ac(e,n){return{once:!0,reduce:n}}var Di={name:"backwardLinearPrediction",label:"Backward Linear Prediction Filter",domainUpdateRules:Mc,apply:kc,reduce:Ac,isApplicable:hi};import{xEnsureFloat64 as su}from"ml-spectra-processing";import Rc from"ml-airpls";import{xEnsureFloat64 as Nc,xFindClosestIndex as wc}from"ml-spectra-processing";function xi(e,n){let{lambda:t=50,anchors:s=[],maxIterations:i,tolerance:o,autoDownsample:a=!0}=n,r=Array.from(new Float64Array(e.x.length));if(s.length>0)for(let m of s){let c=wc(e.x,m);r[c]=1}let{baseline:l}=Rc(e.x,e.y,{maxIterations:i,lambda:t,tolerance:o,controlPoints:r,autoDownsample:a});return Nc(l)}import{CholeskyDecomposition as Bc,Matrix as sn}from"ml-matrix";import{calculateAdaptiveWeights as Lc,xFindClosestIndex as Xc,xMultiply as qc,xSequentialFillFromStep as Yc}from"ml-spectra-processing";function Hi(e,n,t){if(n===0)return 1;if(e===0||n>e)return 0;if(n>e-n&&(n=e-n),!t)return Tc(e,n);if(t[n]>0)return t[n];let s=1,i=e;for(let o=1;o<=n;o++){if(t[o]>0){i--,s=t[o];continue}s*=i--,s/=o,t[o]=s}return s}function Tc(e,n){let t=1,s=e;for(let i=1;i<=n;i++)t*=s--,t/=i;return t}import{xyMedianYAtXs as Ic}from"ml-spectra-processing";function ee(e,n,t={}){let{windowSize:s=Math.max(1,Math.floor(e.y.length/100))}=t;return Ic(e,n,{windowSize:s})}import{Matrix as Ec}from"ml-matrix";function Oi(e){let n=e.rows,t=e.columns,s=new Ec(n,n);for(let i=0;i<n;i++)for(let o=0;o<n;o++){let a=0;for(let r=0;r<t;r++)a+=e.get(o,r)*e.get(i,r);s.set(o,i,a)}return s}import{matrixCreateEmpty as zc}from"ml-spectra-processing";function Si(e,n){let t=e.rows,s=e.columns,i=n.columns;if(n.rows!==t)throw new Error("Matrix dimensions are incompatible for multiplication");let o=zc({nbRows:i,nbColumns:s});for(let a=0;a<s;a++)for(let r=0;r<i;r++){let l=0;for(let m=0;m<t;m++)l+=e.get(m,a)*n.get(m,r);o[r][a]=l}return o}function vi(e,n,t={}){let{maxIterations:s=100,tolerance:i=1e-6,factorStd:o=3,learningRate:a=.3,anchors:r,medianWindow:l}=t,{y:m}=e,{anchors:c,weights:u,controlPoints:f}=Uc(e,r,l),g=m.slice(),d=new Float64Array(m.length),y=0,p=1/0,{logger:C}=t,b=Math.max(1,m.length-1);for(let S=0;S<c.x.length;S++)c.x[S]/=b;let{binomialCoefficients:D,bernsteinMatrix:h}=Wc(m,n);for(;y<s&&p>i;){let S=Zc(c,{binomialCoefficients:D,degree:n,weights:u,logger:C});if(!S)return g;let O=Si(h,S)[0];Lc(m,O,u,{controlPoints:f,learningRate:a,factorStd:o}),p=Vc(O,d,m.length),d.set(O),g=O,y++}return g}function Wc(e,n){let t=e.length,s=n,i=Math.max(1,t-1),o=new Float64Array(t);for(let l=0;l<t;l++)o[l]=l/i;let a=new Float64Array(s+1);for(let l=0;l<s+1;l++)a[l]=Hi(s,l);let r=new sn(s+1,t);for(let l=0;l<t;l++)for(let m=0;m<=s;m++){let c=a[m]*o[l]**m*(1-o[l])**(s-m);r.set(m,l,c)}return{binomialCoefficients:a,bernsteinMatrix:r}}function Zc(e,n){let{degree:t,weights:s,binomialCoefficients:i,logger:o}=n;if(t<0)throw new Error("Degree must be non-negative.");let{x:a,y:r}=e;if(r.length===0)return;let l=r.length,m=t,c=new sn(m+1,l);for(let u=0;u<l;u++)for(let f=0;f<=m;f++){let g=i[f]*a[u]**f*(1-a[u])**(m-f);c.set(f,u,s[u]*g)}try{let u=new Bc(Oi(c));if(!u.isPositiveDefinite())throw new Error("Matrix is 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y=ee(e,c,{windowSize:r});u=ot(y.y)}else c=ot(e.x),u=ot(e.y);let f=e.y.length,g=new Float64Array(f),d=c.length;for(let y=0;y<i;y++){let p=Jc(c,u),C=_c(p,e.x),b=0;for(let h=0;h<f;h++){let S=C[h]-g[h];b+=S*S}if(g=C,b=Math.sqrt(b/f),y>0&&b<o*l)break;let D=0;for(let h=0;h<d;h++){let S=$c(p,c[h]);u[h]>S+m&&(u[h]=S,D++)}if(D===0&&y>0)break}return g}function Jc(e,n){let t=e.length;if(t<2)throw new Error("Need at least 2 knots.");if(t!==n.length)throw new Error("xs and ys must be the same length.");let s=Array.from({length:t},(C,b)=>b).toSorted((C,b)=>e[C]-e[b]),i=s.map(C=>e[C]),o=s.map(C=>n[C]),a=t-1,r=new Float64Array(a);for(let C=0;C<a;C++)r[C]=i[C+1]-i[C];let l=new Float64Array(t);for(let C=1;C<a;C++)l[C]=3/r[C]*(o[C+1]-o[C])-3/r[C-1]*(o[C]-o[C-1]);let m=new Float64Array(t),c=new Float64Array(t),u=new Float64Array(t);m[0]=1;for(let C=1;C<a;C++)m[C]=2*(i[C+1]-i[C-1])-r[C-1]*c[C-1],c[C]=r[C]/m[C],u[C]=(l[C]-r[C-1]*u[C-1])/m[C];m[a]=1;let f=new Float64Array(t);for(let C=a-1;C>=0;C--)f[C]=u[C]-c[C]*f[C+1];let g=[],d=[],y=[],p=[];for(let C=0;C<a;C++)g.push(o[C]),d.push((o[C+1]-o[C])/r[C]-r[C]*(f[C+1]+2*f[C])/3),y.push(f[C]),p.push((f[C+1]-f[C])/(3*r[C]));return{xs:i,a:g,b:d,c:y,d:p}}function $c(e,n){let{xs:t,a:s,b:i,c:o,d:a}=e,r=t.length-1,l=0,m=r-1;for(;l<m;){let f=l+m+1>>1;t[f]<=n?l=f:m=f-1}let c=Math.min(l,r-1),u=n-t[c];return s[c]+u*(i[c]+u*(o[c]+u*a[c]))}function _c(e,n){let{xs:t,a:s,b:i,c:o,d:a}=e,r=t.length-1,l=new Float64Array(n.length),m=0;for(let c=0;c<n.length;c++){let u=n[c];for(;m<r-1&&t[m+1]<=u;)m++;let f=u-t[m];l[c]=s[m]+f*(i[m]+f*(o[m]+f*a[m]))}return l}function Kc(e,n){let t=e.length,s=new Float64Array(t-1);for(let o=0;o<t-1;o++)s[o]=Math.abs(e[o+1]-e[o]);s.toSorted();let i=Math.max(0,Math.floor((t-1)*n/100)-1);return Math.max(s[i],1e-12)}import{PolynomialRegression as Qc}from"ml-regression-polynomial";import{xyEquallySpaced as eu}from"ml-spectra-processing";function Fi({x:e,y:n},t){let{degree:s,anchors:i=[]}=t,o={x:structuredClone(i),y:[]};if(o.x.length<2){let r=eu({x:e,y:n},{numberOfPoints:4096});o.x=r.x,o.y=r.y}else{let{y:r}=ee({x:e,y:n},o.x);o.y=r}return new Qc(o.x,o.y,s,{interceptAtZero:!1}).predict(e)}import{xFindClosestIndex as tu,xWhittakerSmoother as nu}from"ml-spectra-processing";function ji(e,n={}){let{anchors:t=[],lambda:s=2e3,maxIterations:i=20,tolerance:o=.001,learningRate:a=.2}=n,r=new Float64Array(e.x.length);if(t.length>0)for(let m of t){let c=tu(e.x,m);r[c]=1}return nu(e.y,{lambda:s,maxIterations:i,learningRate:a,tolerance:o,controlPoints:r})}function Mi({x:e,y:n},t){let{algorithm:s}=t;switch(s){case"airpls":return xi({x:e,y:n},t);case"polynomial":return Fi({x:e,y:n},t);case"whittaker":return ji({x:e,y:n},t);case"bernstein":{let{degree:i}=t,o=vi({x:e,y:n},i,t);return su(o)}case"cubic":return Pi({x:e,y:n},t);default:throw new Error(`baselineCorrection: algorithm unknown: ${t.algorithm}`)}}var iu={updateXDomain:!1,updateYDomain:!1};function ou(e,n){if(!ki(e))throw new Error("Baseline correction not applicable on this data");let{x:t,re:s}=e.data,i=Mi({x:t,y:s},n),o=new Float64Array(t.length);for(let a=0;a<s.length;a++)o[a]=s[a]-i[a];Object.assign(e.data,{re:o})}function ki(e){return!e.info.isFid}function au(e,n){return{once:!0,reduce:n}}var Ai={name:"baselineCorrection",label:"Baseline correction",domainUpdateRules:iu,apply:ou,reduce:au,isApplicable:ki};var ru={updateXDomain:!0,updateYDomain:!0};function lu(e,n){if(!Ri(e))throw new Error("Digital filter is not applicable on this data");let{digitalFilterValue:t}=n,s=new Float64Array(e.data.re),i=new Float64Array(e.data.im),o=new Float64Array(s.length),a=new Float64Array(i.length),r=Math.floor(t);o.set(s.slice(r)),a.set(i.slice(r)),e.data.re=o,e.data.im=a}function Ri(e){return!!(e.info.isComplex&&e.info.isFid)}function mu(e,n){return{once:!0,reduce:n}}var Ni={name:"digitalFilter",label:"Digital 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an,xreimZeroFilling as nf}from"ml-spectra-processing";var sf={updateXDomain:!0,updateYDomain:!1};function of(e,n){if(!io(e))throw new Error("Zero filling not applicable on this data");let{nbPoints:t}=n;if(!t){console.error("Zero Filling: nbPoints is not defined");return}let{x:s,re:i,im:o}=nf(e.data,t);e.data={...e.data,re:an(i),im:an(o),x:an(s)}}function io(e){return!!(e.info?.isComplex&&e.info?.isFid)}function af(e,n){return{once:!0,reduce:n}}var oo={name:"zeroFilling",label:"Zero Filling",domainUpdateRules:sf,apply:of,reduce:af,isApplicable:io};var De={apodization:di,baselineCorrection:Ai,fft:Yi,trim:so,backwardLinearPrediction:Di,forwardLinearPrediction:Vi,exclusionZones:Bi,signalProcessing:Qi,digitalFilter:Ni,equallySpaced:Ii,phaseCorrection:$i,shiftX:_i,zeroFilling:oo};function rn(e){return et.has(e.kind)}function rt(e){let{x:n}=e.data;return(n.at(-1)-n[0])/1e4}import{gsd as mf}from"ml-gsd";import{zonesNormalize as ao}from"ml-spectra-processing";import{createFromToArray as 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ng}from"ml-spectra-processing";function ea(e){let{data:n,info:t,meta:s={}}=e,{nuslist:i,NusTD:o}=s,a=t.acquisitionScheme?.toLowerCase(),r=n.re.z[0].length,l=ng(o[1]),m={re:[],im:[]};if(a==="echo-antiecho"){let c=i.map(f=>f*2),u=["re","im"];for(let f of u){let g=n[f].z,d=Qo({nbRows:l,nbColumns:r,ArrayConstructor:Float64Array}),y=n.re.z.length/2;for(let p=0;p<y;p++){let C=c[p];d[C].set(g[2*p]),d[C+1].set(g[2*p+1])}m[f]=d}}else{let c=["re","im"];for(let u of c){let f=n[u].z,g=Qo({nbRows:l,nbColumns:r,ArrayConstructor:Float64Array}),d=n.re.z.length;for(let y=0;y<d;y++){let p=i[y];g[p].set(f[y])}m[u]=g}}e.data={re:{...n.re,z:m.re},im:{...n.im,z:m.im}}}var sg={updateXDomain:!0,updateYDomain:!0};function ig(e,n){if(!na(e))throw new Error("fft dimension 1 not applicable on this data");let{data:t,info:s,meta:{nuslist:i=[]}={}}=e,{digitalFilter:o=0,reverse:a=[!1,!1]}=s,r=s.acquisitionScheme?.toLowerCase();if(t.re.z.length!==t.im.z.length||t.re.z[0].length!==t.im.z[0].length)throw new 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o=0;o<n.length;o++){let a=n[o],r=t[o];for(let l=1;l<i;l++)a[l]*=2,r[l]*=2;for(let l=i+1;l<s;l++)a[l]=0,r[l]=0}return{re:n,im:t}}function ba(e){return Math.max(e*2,Math.min(e*4,1024))}function ha(e,n){let t=n>>1,s=new Float64Array(e.length);for(let i=0;i<e.length;i++){let o=e[i];o===0||o===t?s[i]=1:o<t?s[i]=2:s[i]=0}return s}function Hg(e){let n=0;for(let t of e){let s=Math.abs(t);s>n&&(n=s)}return n}function dn(e,n){let{nusLength:t,nusIndices:s}=n,i=Og(t),o=e.re.z[0].length,a=ba(i),r={re:gt({nbRows:o,nbColumns:a}),im:gt({nbRows:o,nbColumns:a})},l={re:gt({nbRows:o,nbColumns:a}),im:gt({nbRows:o,nbColumns:a})};for(let P=0;P<o;P++){let O=r.re[P],x=r.im[P];for(let H of s)O[H]=e.re.z[H][P],x[H]=-e.im.z[H][P];O[0]*=.5,x[0]*=.5}Sg(r,{inPlace:!0});let m=jg(r.re),{maxThreshold:c=.75,increaseFactor:u=7,percentToReachMax:f=1,threshold:g=.5,iterations:d=100,istMaxResolution:y=1}=n;Da(r,l,m,g);let p=c-g,C=Math.round(f*d),b=u/C,D=p/Math.tanh(u),h={maskFactors:ha(s,a),keptRe:new 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r={...n,from:"H",to:"H",includeDiagonal:o};return(!t||!s)&&(r.correlationPaths=Rl(e,i,a)),ce(e,r)}function Rl(e,n,t){let s=e.diaIDs,i=[],o={},a=n.signals;for(let m of a){let c=m.diaIDs[0];o[c]??={};for(let u of m.js){if(!u.diaIDs||u.diaIDs.length===0)throw new Error("should contains assigned coupling by atoms");let f=u.diaIDs[0];o[c][f]=Math.max(u.coupling,o[c][f]??Number.MIN_SAFE_INTEGER)}}let r=e.moleculeWithH,l=Al.getAtomicNoFromLabel("H");for(let m=0;m<r.getAllAtoms();m++){let c={oclID:s[m],paths:[]};for(let u=0;u<r.getAllAtoms();u++)m!==u&&r.getAtomicNo(u)===l&&r.getAtomicNo(m)===l&&o[s[m]]?.[s[u]]>=t&&c.paths.push({from:m,to:u});i.push(c)}return i}function Xn(e,n){async function t(s){let i=await fetch(n,{headers:{accept:"application/json","content-type":"application/json"},method:"POST",body:JSON.stringify({molfile:s.toMolfile({version:3})})});if(i.status!==200){let a=await i.text();throw new Error(`${i.statusText}: ${a}`)}let{data:o}=await i.json();return{nucleus:o.nucleus,joinedSignals:o.joinedSignals??[],signals:o.signals??[],ranges:o.ranges??[]}}return Object.defineProperty(t,"name",{value:`default${e[0].toUpperCase()}${e.slice(1)}Predictor`}),t}var qn=Xn("proton","https://nmr-prediction.service.zakodium.com/v1/predict/proton"),Yn=Xn("carbon","https://nmr-prediction.service.zakodium.com/v1/predict/carbon");async function Ye(e,n,t){let{cache:s,predictorOptions:i}=t;if(typeof s=="function"){let a=await s(e);if(a)return a}let o=await n(e,i);return typeof s=="function"&&await s(e,o),o}async function Wn(e,n={}){let{predictor:t=Yn,predictorOptions:s={},cache:i}=n;return e.molecule.getAllAtoms()===0?{nucleus:"13C",joinedSignals:[],signals:[],ranges:[]}:Ye(e,t,{cache:i,predictorOptions:s})}async function Zn(e,n){let{minLength:t=2,maxLength:s=3,joinDistance:i}=n;return ce(e,{...n,from:"H",to:"C",minLength:t,maxLength:s,joinDistance:i})}async function Vn(e,n){let{minLength:t=1,maxLength:s=1,joinDistance:i}=n;return ce(e,{...n,from:"H",to:"C",minLength:t,maxLength:s,joinDistance:i})}async function Un(e,n={}){let{predictor:t=qn,cache:s,predictorOptions:i={}}=n;return e.molecule.getAllAtoms()===0?{nucleus:"1H",joinedSignals:[],signals:[],ranges:[]}:Ye(e,t,{cache:s,predictorOptions:i})}function wt(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 wl={cosy:{predictor:Ln,required:["H"],message:"Proton prediction is missing so COSY could not be generated."},hsqc:{predictor:Vn,required:["H","C"],message:"Carbon and / or proton prediction is missing so HSQC could not be generated."},hmbc:{predictor:Zn,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:s={H:.05,C:.5},predictOptions:i={H:{},C:{},hsqc:{},hmbc:{},cosy:{}}}=n,o=new Nl(e),a=wt("H",i)?await Un(o,{...i?.H}):void 0,r=wt("C",i)?await Wn(o,i?.C):void 0,l={},m=o.diaIDs,c={};Gn(a,m)&&(c.H=a,"H"in i&&(l.proton=a)),Gn(r,m)&&(c.C=r,"C"in i&&(l.carbon=r));let f=["cosy","hsqc","hmbc"].filter(d=>d in i).map(async d=>{let{predictor:y,required:p,message:C}=wl[d];if(p.every(b=>b in c)){let b=await y(o,{predictions:c,...i[d],joinDistance:s});return{key:d,result:b}}else t&&t.warn(C);return{key:d,result:void 0}}),g=await Promise.all(f);for(let{key:d,result:y}of g)y&&(l[d]=y);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 Gn(e,n=[]){if(!e||e.ranges.length===0)return!1;let{signals:t}=e;for(let s of t)if(!s.diaIDs?.every(o=>n.includes(o)))return!1;return!0}import{xIsMonotonic as om,xRescale as am,xSequentialFillFromTo as rm}from"ml-spectra-processing";var ne=[{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 Tt={};for(let{value:e,multiplicity:n,names:t}of ne){n&&(Tt[e]=n-1);for(let s of t)n&&(Tt[s]=n-1)}var q=Tt;function ue(e){let n=structuredClone(e),t=e.reduce((s,i)=>{let{atoms:o=[]}=i;return Math.max(...o,s)},0)+1;for(let[s,i]of e.entries()){let{js:o=[],atoms:a=[t++]}=i,{newCouplings:r,tempSignals:l}=Tl(o,a,t+e.length);l.length>0&&n.push(...l),n[s].js=r,n[s].atoms=a}return n.sort((s,i)=>s.delta-i.delta),n}function Tl(e,n,t){let s=[];return{newCouplings:e.reduce((o,a)=>{let{atoms:r=[],multiplicity:l,coupling:m}=a;if(r.length===0&&m&&l){let c=[],u=q[l];for(let f=0;f<u;f++)t++,c.push({coupling:m,multiplicity:"d",atoms:[t]}),s.push(Il(m,[t],n));o.push(...c)}else o.push(a);return o},[]),tempSignals:s}}function Il(e,n,t){return{delta:1e5,atoms:n,js:[{coupling:e,atoms:t}]}}import{Matrix as Bl}from"ml-matrix";import{Matrix as It}from"ml-matrix";import{simpleClustering as El}from"ml-simple-clustering";function Y(e){let{couplingConstants:n,connectivity:t}=e,s=It.checkMatrix(n),i=t?It.checkMatrix(t):zl(s),{levels:o=Array.from({length:i.rows},()=>2),clusters:a=El(i.to2DArray(),{out:"indexes"})}=e;return{...e,levels:o,clusters:a,connectivity:i,couplingConstants:s}}function zl(e){let n=It.ones(e.rows,e.rows);for(let t=0;t<e.rows;t++)for(let s=t;s<e.columns;s++)e.get(t,s)===0&&(n.set(t,s,0),n.set(s,t,0));return n}function Ll(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 G(e){Ll(e);let n=e.length,t=[],s=Bl.zeros(n,n),i={};for(let o=0;o<n;o++){t.push(e[o].delta);let a=e[o].atoms[0];i[a]=o}for(let o=0;o<n;o++){let{atoms:a,js:r}=e[o],l=a[0];for(let m of r){let{coupling:c,atoms:u}=m,f=u[0];s.set(i[l],i[f],c),s.set(i[f],i[l],c)}}return Y({couplingConstants:s,chemicalShifts:t})}import{generateSpectrum as em}from"spectrum-generator";import Wl from"binary-search";import{Matrix as Zl}from"ml-matrix";import{SparseMatrix as We}from"ml-sparse-matrix";import{EVD as Xl,Matrix as Et}from"ml-matrix";function Jn(e,n){let t=[];for(let r=0;r<n;r++){let l=ql(r);(t[l]??=[]).push(r)}let s=Et.zeros(n,n),i=new Float64Array(n),o=[],a=0;for(let r=0;r<t.length;r++){let l=t[r];if(!l)continue;let m=l.length;if(o[r]={states:l,firstColumn:a,size:m},m===1){let d=l[0];s.set(d,a,1),i[a]=e.get(d,d),a++;continue}let c=new Et(m,m);for(let d=0;d<m;d++)for(let y=0;y<m;y++)c.set(d,y,e.get(l[d],l[y]));let u=new Xl(c,{assumeSymmetric:!0}),f=u.eigenvectorMatrix,g=u.realEigenvalues;for(let d=0;d<m;d++){for(let y=0;y<m;y++)s.set(l[y],a,f.get(y,d));i[a]=g[d],a++}}return{V:s,diagB:i,blocks:o}}function zt(e,n,t,s){let i=Et.zeros(s,s);for(let o=0;o+1<n.length;o++){let a=n[o],r=n[o+1];if(!a||!r)continue;let l=r.size,m=a.size,c=r.states,u=r.firstColumn,f=a.firstColumn,g=new Float64Array(l*l),d=new Float64Array(l*m);for(let p=0;p<l;p++){let C=c[p],b=p*m;for(let D=0;D<m;D++)d[b+D]=t.get(C,f+D);for(let D=0;D<l;D++)g[D*l+p]=e.get(C,u+D)}let y=new Float64Array(l);for(let p=0;p<m;p++){for(let C=0;C<l;C++)y[C]=d[C*m+p];for(let C=0;C<l;C++){let b=C*l,D=0;for(let h=0;h<l;h++)D+=g[b+h]*y[h];D!==0&&i.set(u+C,f+p,D)}}}return i}function ql(e){let n=0;for(;e;)e&=e-1,n++;return n}import{SparseMatrix as Yl}from"ml-sparse-matrix";function $n(e,n){let t=2*e*n,s=new Yl(t,t,{initialCapacity:2*e*n});for(let i=0;i<e;i++){let o=2*i*n,a=2*i*n;for(let r=0;r<n;r++)s.set(o+n+r,a+r,1)}return s}var Bt=.01;function _n(e,n={}){let{lineWidth:t=1,maxClusterSize:s=9,frequency:i=400}=n,o=Y(e),a=o.chemicalShifts.slice();for(let m=0;m<a.length;m++)a[m]=a[m]*i;let r=o.levels,l=[];for(let m of o.clusters){let c=m.map(p=>p<0?-p-1:p),u=1,f=0,g=[],d=[];if(m.length>s){let p=0;for(;m[p++]<0;);p=m[p-1],g.push(-a[p]);for(let C=0;C<m.length;C++)if(m[C]<0){let b=o.couplingConstants.get(p,c[C])/2,D=g.length;for(let h=0;h<D;h++)g.push(g[h]+b),g[h]-=b}g.sort((C,b)=>C-b),f=g.length,u=1;for(let C=0;C<f;C++)d.push(1)}else{let p=Ul(a,o.couplingConstants,r,o.connectivity,c),C=p.rows,{V:b,diagB:D,blocks:h}=Jn(p,C),S=new We(C,C),P=m.length;u=0;for(let F=0;F<P;F++){let j={rows:2**F},M={rows:2**(P-F-1)},k=$n(j.rows,M.rows);m[F]>=0?(S.add(k.mul(m[F]+1)),u++):S.add(k.mul(m[F]))}let O=Zl.zeros(C,C);S.forEachNonZero((F,j,M)=>{if(M>0)for(let k=0;k<b.columns;k++){let A=b.get(j,k);A!==0&&O.set(F,k,O.get(F,k)+A)}return M});let x=O.clone();S.forEachNonZero((F,j,M)=>{if(M<0)for(let k=0;k<b.columns;k++){let A=b.get(j,k);A!==0&&x.set(F,k,x.get(F,k)+A)}return M}),O=zt(b,h,O,C);let H=new We(O.to2DArray(),{threshold:Bt});x=zt(b,h,x,C);let v=new We(x.to2DArray(),{threshold:Bt});v.forEachNonZero((F,j,M)=>M),Vl(v,Bt),v.forEachNonZero((F,j,M)=>{let k=H.get(F,j);k=Math.min(Math.abs(k),Math.abs(M)),k*=k,f+=k;let A=D[F]-D[j],R=Wl(g,A,(N,Z)=>N-Z);return R<0?(g.splice(-1-R,0,A),d.splice(-1-R,0,k)):d[R]+=k,M})}let y=g.length;if(y>0){u/=f;let p=t/64,C=g[0],b=d[0],D=1;for(let h=1;h<y;h++)Math.abs(g[h]-C/D)<p?(b+=d[h],C+=g[h],D++):(l.push({x:-C/D/i,y:b*u}),C=g[h],b=d[h],D=1);l.push({x:-C/D/i,y:b*u})}}return l.filter(m=>m.x<1e3)}function Vl(e,n){e.forEachNonZero((t,s,i)=>Math.abs(i)<=n?0:i)}function Ul(e,n,t,s,i){let o=i.length,a=1;for(let p of i)a*=t[p];let r=new Array(o),l=new Array(o);for(let p=0;p<o;p++)r[p]=1<<o-1-p,l[p]=e[i[p]]*.5;let m=[],c=[],u=[],f=[],g=[];for(let p=0;p<o;p++){let C=i[p];for(let b=p+1;b<o;b++){let D=i[b];if(s.get(C,D)===1){let h=n.get(C,D);m.push(r[p]),c.push(r[b]),u.push(r[p]|r[b]),f.push(h*.25),g.push(h*.5)}}}let d=m.length,y=new We(a,a,{initialCapacity:a*(d+1)});for(let p=0;p<a;p++){let C=0;for(let b=0;b<o;b++)C+=(p&r[b])===0?l[b]:-l[b];for(let b=0;b<d;b++)(p&m[b])===0==((p&c[b])===0)?C+=f[b]:(C-=f[b],y.set(p,p^u[b],g[b]));C!==0&&y.set(p,p,C)}return y}import $l from"binary-search";import{EVD as _l,Matrix as Kl}from"ml-matrix";import{SparseMatrix as W}from"ml-sparse-matrix";import{SparseMatrix as Gl}from"ml-sparse-matrix";function Kn(e){let n=(e-1)/2,t=[],s=[];for(let m=0;m<e;m++)t.push(e-1-m-n),s.push(Math.sqrt(n*(n+1)-t[m]*(t[m]+1)));let i=Lt(s,1,e,e);for(let m=0;m<e;m++)s[m]=Math.sqrt(n*(n+1)-t[m]*(t[m]-1));let o=Lt(s,-1,e,e),a=i.clone().add(o).mul(.5),r=o.clone().mul(-1).add(i).mul(-.5),l=Lt(t,0,e,e);return{x:a,y:r,z:l,m:o,p:i}}function Lt(e,n,t,s){let i=new Gl(t,s,{initialCapacity:20});for(let o=0;o<e.length;o++)o-n>=0&&o-n<t&&o<s&&i.set(o-n,o,e[o]);return i}var Jl=Kn(2);function Re(e){return e===2?Jl:Kn(e)}var Ze=.01;function J(e,n={}){let{lineWidth:t=1,maxClusterSize:s=9,frequency:i=400}=n,o=Y(e),a=o.chemicalShifts.slice();for(let m=0;m<a.length;m++)a[m]=a[m]*i;let r=o.levels,l=[];for(let m of o.clusters){let c=m.map(p=>p<0?-p-1:p),u=1,f=0,g=[],d=[];if(m.length>s){let p=0;for(;m[p++]<0;);p=m[p-1],g.push(-a[p]);for(let C=0;C<m.length;C++)if(m[C]<0){let b=o.couplingConstants.get(p,c[C])/2,D=g.length;for(let h=0;h<D;h++)g.push(g[h]+b),g[h]-=b}g.sort((C,b)=>C-b),f=g.length,u=1;for(let C=0;C<f;C++)d.push(1)}else{let p=Ql(a,o.couplingConstants,r,o.connectivity,c),C=p.rows,b=new _l(p),D=b.eigenvectorMatrix,h=b.realEigenvalues,S=new W(C,C),P=m.length;u=0;for(let F=0;F<P;F++){let j=Re(r[c[F]]),M=1;for(let N=0;N<F;N++)M*=r[c[N]];let k=W.eye(M);M=1;for(let N=F+1;N<P;N++)M*=r[c[N]];let A=W.eye(M),R=k.kroneckerProduct(j.m).kroneckerProduct(A);m[F]>=0?(S.add(R.mul(m[F]+1)),u++):S.add(R.mul(m[F]))}let O=Kl.zeros(C,C);S.forEachNonZero((F,j,M)=>{if(M>0)for(let k=0;k<D.columns;k++){let A=D.get(j,k);A!==0&&O.set(F,k,O.get(F,k)+A)}return M});let x=O.clone();S.forEachNonZero((F,j,M)=>{if(M<0)for(let k=0;k<D.columns;k++){let A=D.get(j,k);A!==0&&x.set(F,k,x.get(F,k)+A)}return M}),O=D.transposeMultiply(O);let H=new W(O.to2DArray(),{threshold:Ze});Qn(H,Ze),x=D.transposeMultiply(x);let v=new W(x.to2DArray(),{threshold:Ze});v.forEachNonZero((F,j,M)=>M),Qn(v,Ze),v.forEachNonZero((F,j,M)=>{let k=O.get(F,j);k=Math.min(Math.abs(k),Math.abs(M)),k*=k,f+=k;let A=h[F]-h[j],R=$l(g,A,(N,Z)=>N-Z);return R<0?(g.splice(-1-R,0,A),d.splice(-1-R,0,k)):d[R]+=k,M})}let y=g.length;if(y>0){u/=f;let p=t/64,C=g[0],b=d[0],D=1;for(let h=1;h<y;h++)Math.abs(g[h]-C/D)<p?(b+=d[h],C+=g[h],D++):(l.push({x:-C/D/i,y:b*u}),C=g[h],b=d[h],D=1);l.push({x:-C/D/i,y:b*u})}}return l.filter(m=>m.x<1e3)}function Qn(e,n){e.forEachNonZero((t,s,i)=>Math.abs(i)<=n?0:i)}function Ql(e,n,t,s,i){let o=1;for(let r of i)o*=t[r];let a=new W(o,o);for(let r=0;r<i.length;r++){let l=i[r],m=Re(t[l]),c=1;for(let y=0;y<r;y++)c*=t[i[y]];let u=W.eye(c);c=1;for(let y=r+1;y<i.length;y++)c*=t[i[y]];let f=W.eye(c),g=e[l],d=u.kroneckerProduct(m.z).kroneckerProduct(f);a.add(d.mul(g));for(let y=0;y<i.length;y++){let p=i[y];if(s.get(l,p)===1){let C=Re(t[p]),b=1;for(let P=0;P<y;P++)b*=t[i[P]];let D=W.eye(b);b=1;for(let P=y+1;P<i.length;P++)b*=t[i[P]];let h=W.eye(b),S=u.kroneckerProduct(m.x).kroneckerProduct(f).mmul(D.kroneckerProduct(C.x).kroneckerProduct(h));S.add(u.kroneckerProduct(m.y).kroneckerProduct(f).mul(-1).mmul(D.kroneckerProduct(C.y).kroneckerProduct(h))),S.add(u.kroneckerProduct(m.z).kroneckerProduct(f).mmul(D.kroneckerProduct(C.z).kroneckerProduct(h))),a.add(S.mul(n.get(l,p)/2))}}}return a}function es(e,n={}){let t=Y(e),{lineWidth:s=1,frequency:i=400,from:o=0,to:a=10,nbPoints:r=16*1024,noise:l,baseline:m,shape:c={kind:"gaussian"},isProton:u=t.levels.every(g=>g===2)}=n,f=u?_n(t,n):J(t,n);return em(f,{generator:{from:o,to:a,nbPoints:r},peakOptions:{shape:c,width:s/i},noise:l,baseline:m})}import{agnes as tm}from"ml-hclust";import{Matrix as nm}from"ml-matrix";function $(e,n={}){let t=Y(e),{chemicalShifts:s,couplingConstants:i,connectivity:o}=t,{frequency:a=400,maxClusterSize:r=9}=n,l=sm(s,i,a),m=tm(l,{method:"single",isDistanceMatrix:!0}),c=[],u=s.length;Xt(m,c,{maxClusterSize:r,force:!1,nSpins:u,connectivity:o});let f=im(c,r),g=f.length,d=[];for(let y=0;y<g;y++){let p=[];for(let C=0;C<u;C++){let b=f[y][C];b!==0&&p.push(b<0?-(C+1):C)}d.push(p)}return d}function Xt(e,n,t){let{maxClusterSize:s,force:i,nSpins:o,connectivity:a}=t;if(!i&&e.size<=s)n.push(ts(e.indices(),o));else for(let r of e.children)if(r.size<=s){let l=ts(r.indices(),o),m=0;for(let c=0;c<o;c++)if(l[c]===1){for(let u=0;u<o;u++)a.get(c,u)===1&&l[u]===0&&(l[u]=-1,m++);m++}m<=s?n.push(l):r.index<0?Xt(r,n,{maxClusterSize:s,force:!0,nSpins:o,connectivity:a}):(l[r.index]=2,n.push(l))}else Xt(r,n,{maxClusterSize:s,force:!1,nSpins:o,connectivity:a})}function sm(e,n,t){let s=n.rows,i=n.columns,o=nm.zeros(s,s);for(let a=0;a<s;a++)for(let r=a;r<i;r++){let l=n.get(a,r);if(e[a]-e[r]!==0){let m=1-Math.abs(l/((e[a]-e[r])*t));o.set(a,r,m),o.set(r,a,m)}else a===r||l!==0||(o.set(a,r,1),o.set(r,a,1))}return o.to2DArray()}function im(e,n){for(let t=e.length-1;t>=0;t--){let s=e[t],i=s.length,o=0;for(;o<i&&s[o++]!==-1;);if(!(o>=i))for(let a=e.length-1;a>=t+1;a--){let r=e[a],l=0,m=0;for(let c=0;c<i;c++)s[c]*r[c]===-1&&m++,(s[c]!==0||r[c]!==0)&&l++;if(m>0&&l<=n){for(let c=0;c<i;c++)r[c]===1?s[c]=1:r[c]===-1&&s[c]!==1&&(s[c]=-1);e.splice(a,1)}}}return e}function ts(e,n){let t=new Int16Array(n);for(let s of e)t[s]=1;return t}function lm(e){for(let n of e){if(!n.js)throw new Error("There is not js");if(!n.atoms)throw new Error("There is not atoms");for(let t of n.js)if(!t.atoms)throw new Error("There is not atoms")}}function Ve(e,n={}){let t=ue(e);lm(t);let{frequency:s=400,shape:i={kind:"gaussian"},from:o=0,to:a=10,lineWidth:r=1,nbPoints:l=16*1024,maxValue:m=1e8,maxClusterSize:c=9,...u}=n;if(t.length===0)return{x:rm({from:o,to:a,size:l}),y:new Float64Array(l)};let f=G(t);f.clusters=$(f,{frequency:s,maxClusterSize:c});let g=es(f,{frequency:s,from:o,to:a,nbPoints:l,lineWidth:r,shape:i,maxClusterSize:c,...u});return m&&om(g.y)===0&&(g.y=am(g.y,{max:m})),g}import{getGyromagneticRatio as ns}from"gyromagnetic-ratio";function Ne(e,n){let{nucleus:t,frequency:s}=n,i=ns(e),o=ns(t);if(!o||!i)throw new Error(`${e} or ${t} is not supported`);return s*i/o}var iC=Ne;function ss(e,n){let{nbPoints:t,lineWidth:s,frequency:i}=n,o=[];for(let a in e)if(a==="proton"||a==="carbon"){let r=e[a];if(!r)continue;o.push(mm(r,{nbPoints:t,lineWidth:s,...n[a],experiment:a,frequency:i}))}return o}function mm(e,n){let{frequency:t=400,experiment:s}=n,i=Ne(e.nucleus,{nucleus:"1H",frequency:t}),{x:o,y:a}=Ve(e.signals,{...n,frequency:i});return{data:{x:o,re:a,im:null},info:{nucleus:e.nucleus,dimension:1,isComplex:!1,originFrequency:i,baseFrequency:i,pulseSequence:"prediction",experiment:s,isFt:!0},ranges:{values:e.ranges}}}import{xEnsureFloat64 as cm}from"ml-spectra-processing";import{generateSpectrum2D as um}from"spectrum-generator";function se(e){return typeof e!="object"?{x:e,y:e}:{...e}}function is(e,n={}){let{from:t=-1,to:s=12,nbPoints:i=512,factor:o=3}=n,{width:a=.02}=n,r={x:[],y:[],z:[]};for(let c of e)r.x.push(c.x.delta),r.y.push(c.y.delta),r.z.push(1e6);let{z:l,...m}=um(fm(r),{generator:{from:se(t),to:se(s),nbPoints:se(i)},peaks:{width:se(a),factor:o}});return{z:l.map(cm),...m}}function fm(e){let n=structuredClone(e);for(let t=0;t<n.x.length;t++)for(let s=t+1;s<n.x.length;s++)n.x[t]===n.x[s]&&n.y[t]===n.y[s]&&(n.z[t]+=n.z[s],n.x.splice(s,1),n.y.splice(s,1),n.z.splice(s,1),s--);return n}function os(e,n){let t=Ne(e[1],{nucleus:e[0],frequency:n});return[n,t]}function rs(e,n){let t=[];for(let s in e){if(!dm(s)||!e[s])continue;let i=e[s];t.push(gm(i,{experiment:s,...n}))}return t}function gm(e,n){let{signals:t,zones:s,nuclei:i}=e,{experiment:o,frequency:a,width:r=pm(i),nbPoints:l,fromTo:m}=n,c=os(i,a),u=m[as(i[0])],f=m[as(i[1])],g=Cm(r,c),d=is(t,{from:{x:u.from,y:f.from},to:{x:u.to,y:f.to},nbPoints:l,factor:3,width:g}),y=c.join(",");return{data:{rr:{...d,noise:.01}},info:{nucleus:i,originFrequency:y,baseFrequency:y,pulseSequence:o,experiment:"2d"},zones:{values:s}}}function dm(e){return["cosy","hsqc","hmbc"].includes(e)}function pm(e){return{x:8,y:e[0]===e[1]?8:24}}function Cm(e,n){let t=se(e);return{x:t.x/n[0],y:t.y/n[1]}}function as(e){return e.includes("H")?"proton":"carbon"}async function OC(e,n={}){let{logger:t,simulation:s={oneD:{},twoD:{}},prediction:i={}}=n,{spectra:o}=await U(e,{logger:t,...i});!("frequency"in s)&&t&&t.warn("Frequency is settled to 400 MHz");let{frequency:a=400,oneD:r,twoD:l}=s,m={proton:{from:-1,to:12},carbon:{from:-10,to:220},nbPoints:65536,lineWidth:1,...r},c={frequency:a,fromTo:{proton:m.proton,carbon:m.carbon},nbPoints:{x:1024,y:1024},...l},u=ss(o,{frequency:a,...m}),f=rs(o,c);return{spectra:[...u,...f],molecules:[{molfile:e.toMolfile()}]}}import{TreeSet as Dm}from"ml-tree-set";function ls(e){let{restrictionByCS:n,predictions:t,targets:s,useIntegrationRestriction:i}=e,{tolerance:o,chemicalShiftRestriction:a}=n,r=Math.abs(o),l={};for(let m in t){let c=t[m];if(c.error&&(c.error=Math.abs(c.error)),l[m]=[],s)for(let u in s){let f=s[u];if(i&&f.integration>0?c.nbAtoms-f.integration<1:!0)if(!a||c.delta===void 0)l[m].push(u);else{let d=r;c.error&&(d=Math.max(d,c.error));let y=f.signals&&f.signals.length>0?f.signals[0].delta:(f.to+f.from)/2;Math.abs(c.delta-y-r)<4*r&&l[m].push(u)}}l[m].push("*")}return l}function ms(e,n){let{useIntegrationRestriction:t,diaIDPeerPossibleAssignment:s,nbAllowedUnAssigned:i,restrictionByCS:o,predictions:a,targets:r}=n,{useChemicalShiftScore:l}=o,m=0,c=e.length,u={},f=[];for(let p=0;p<e.length;p++){let C=e[p];C&&C!=="*"&&(f.push(p),u[C]||(u[C]=[]),u[C].push(s[p])),C==="*"&&m++}if(m>i)return 0;let g=Object.keys(u);if(g.length===0)return 0;if(t)for(let p of g){let C=u[p],b=0;for(let h of C){let S=a[h];b+=S.allHydrogens}let{integration:D}=r[p];if(b-D>=.5)return 0}let d=l?ym(e,n):1,y=m/c;return d-y}function ym(e,n){let{tolerance:t}=n.restrictionByCS,{diaIDPeerPossibleAssignment:s,predictions:i,targets:o}=n,a=0,r=0;for(let l=0;l<e.length;l++){let m=e[l];if(m&&m!=="*"){r++;let 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Ue(e){let{restrictionByCS:n={},useIntegrationRestriction:t,timeout:s,minScore:i,nbAllowedUnAssigned:o,maxSolutions:a,targets:r,joinedSignals:l}=e,{tolerance:m=1,useChemicalShiftScore:c=!1,chemicalShiftRestriction:u=!0}=n,f=l.length,g={};for(let h of l){let S=h.diaIDs[0],P=h.atoms[0];g[S]={...h,diaIDIndex:P,allHydrogens:h.nbAtoms}}let d=ls({restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:u},useIntegrationRestriction:t,predictions:g,targets:r}),y=Object.keys(d),p=new Array(f).fill(null),C={solutions:new Dm(xm),nSolutions:0},b=Date.now();qt({nSources:f,restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:u},timeout:s,timeStart:b,targets:r,predictions:g,maxSolutions:a,lowerBoundScore:i,nbAllowedUnAssigned:o,possibleAssignmentMap:d,diaIDPeerPossibleAssignment:y,useIntegrationRestriction:t},0,p,C);let D=[];for(let h of C.solutions.elements){let{assignment:S,score:P}=h,O=structuredClone(r);for(let x=0;x<S.length;x++){let H=S[x];if(typeof H!="string")continue;let v=O[H];(!v.signals||v.signals.length===0)&&(v.signals=[{delta:(v.to+v.from)/2}]);let F=v.signals[0];F.diaIDs||(F.diaIDs=[]),H&&F.diaIDs.push(y[x])}D.push({score:P,assignment:Object.values(O)})}return D}function Hm(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 Om(e){for(let n of e)if(n.integration===void 0)throw new Error("ranges has not integration property")}async function LC(e,n,t={}){let{restrictionByCS:s,minScore:i=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:r=6e3,predictionOptions:l={}}=t;if(!n)throw new Error("It is needed a OCL molecule instance to assign");let{spectra:m}=await U(n,{predictOptions:{H:l}}),c=m.proton?.joinedSignals||[];Om(e),Hm(c);let u={};for(let f of e){let{id:g=crypto.randomUUID()}=f;u[g]=structuredClone(f)}return 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v=S.axis,F=H.zones[O].signals[x];if(F[v].diaIDs||(F[v].diaIDs=[]),F[v].diaIDs?.includes(h))continue;F[v].diaIDs?.push(h)}}}}l.push({score:f,assignment:c})}return l}function Ym(e,n,t){return e.nSolutions>0?e.solutions.elements.map(s=>{let i=s.assignment;for(let o of t)i[o]=Us(n[o].nSources);return i}):Wm(n,t)}function Wm(e,n){let t={},s=Object.keys(e);for(let i of s){let o=n.includes(i)?null:"*";t[i]=Us(e[i].nSources,o)}return[t]}function Us(e,n=null){let t=new Array(e);for(let s=0;s<e;s++)t[s]=n;return t}async function Zm(e){let{molecule:n,predictedSignals:t,options:s,atomType:i}=e;if(t)return t;let{spectra:o}=await U(n,{predictOptions:s});return o[i==="C"?"carbon":"proton"]?.joinedSignals||[]}function Gs(e=[]){let n=structuredClone(e),t=[];for(let s of n){if(!("info"in s))throw new Error("each spectrum should contain info properties with nucleus information");if(Q(s)){let{info:i,id:o}=s,a=Qe(s.ranges);t.push({id:o,info:i,ranges:a})}else{let{info:i,id:o,zones:a}=s,r=Qe(a);t.push({id:o,info:i,zones:r})}}return t}function Vm(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 Qe(e){for(let n of e){n.id||(n.id=crypto.randomUUID());for(let t of n.signals||[])t.id||(t.id=crypto.randomUUID())}return Vm(e),e}function Js(e=[]){let n=structuredClone(e),t=[];for(let s of n)if(Q(s)){let{id:i,info:o}=s,a=Um({id:i,info:o,ranges:s.ranges});t.push({id:i,info:o,ranges:{values:a}})}else{let{id:i,info:o,zones:a}=s;t.push({id:i,info:o,zones:{values:a}})}return t}function Um(e){if(e.info.nucleus!=="1H")return e.ranges;let n=e.ranges.reduce((t,s)=>t+(s.integration??0),0);for(let t of e.ranges)if(t.integration&&(t.integration*=100/n,t.signals)){let s=t.signals.reduce((i,o)=>i+(o.integration??0),0);for(let i of t.signals)i.integration?i.integration*=t.integration/s:i.integration=t.integration}return e.ranges}function $s(e,n){let{H:t=[]}=e,s=0;for(let i of t){let o=n[i];s+=Number(o.link[0].signal.integration)}return s}function _s(e,n={}){let{tolerance:t={C:.25,H:.05}}=n,s=Js(e),o=Jt(s,{tolerance:t}).values.map(r=>({...r,integration:0})),a={H:{},C:{}};for(let r of o){if(r.pseudo)continue;let{id:l,atomType:m,link:c,attachment:u}=r;(m==="H"||m==="C")&&(a[m][l]=r,m==="H"&&c.length>0?a[m][l].integration=c[0].signal.integration||0:a[m][l].integration=$s(u,o),a[m][l]=r)}return{targets:a,correlations:o}}function Qt(e,n=[]){let t=Gm(e),{hasHSQC:s,types:i}=t;if(n.length>0)return{assignmentOrder:n,experimentTypes:t};let o=[];return s?o.push(["C"],["H"]):o.push(i.filter(a=>a==="H"||a==="C")),{assignmentOrder:o,experimentTypes:t}}function Gm(e){let n=new Set;for(let t of e)for(let s of t.link){let i=s.experimentType;i==="1d"&&(i=s.atomType[0].toUpperCase()),n.add(i)}return{types:Array.from(n),hasProton:n.has("H"),hasCarbon:n.has("C"),hasHSQC:n.has("hsqc")}}async function ky(e,n={}){let{restrictionByCS:t={},justAssign:s,minScore:i=.01,maxSolutions:o=10,nbAllowedUnAssigned:a,timeout:r=6e3,predictionOptions:l={},predictions:m={},correlation:c={}}=n,{tolerance:u={H:.2,C:1},useChemicalShiftScore:f=!1,chemicalShiftRestriction:g=!0}=t,d=e.molecule;if(!d)throw new Error("It is needed a molecule to assign");d.addImplicitHydrogens(),Jm(d);let y=Gs(e.spectra),{targets:p,correlations:C}=_s(y,c),{assignmentOrder:b}=Qt(C,s);return await Vs({restrictionByCS:{tolerance:u,useChemicalShiftScore:f,chemicalShiftRestriction:g},spectra:y,molecule:d,timeout:r,minScore:i,maxSolutions:o,assignmentOrder:b,nbAllowedUnAssigned:a,correlations:C,targets:p,predictionOptions:l,predictions:m})}var $m={unspecified:"Unspecified",unknown:"Unknown",signal:"Signal",residualSolvent:"Residual solvent",reference:"Reference",nmrSolvent:"NMR Solvent",impurity:"Impurity",standard:"Standard",artifact:"Artifact",p1:"Product 1",p2:"Product 2",p3:"Product 3"};function _m(e){return typeof e=="string"&&$m[e]!==void 0}function ae(e){return e===void 0?"signal":_m(e)?e:"unspecified"}var et=new Set(["signal"]);var Ks=ne.toSorted((e,n)=>e.multiplicity===null&&n.multiplicity===null?0:e.multiplicity===null?1:n.multiplicity===null?-1:e.multiplicity-n.multiplicity),en=Ks.map(e=>e.value),tt=Ks.map(e=>e.acs||e.value);import{Molecule as Km}from"openchemlib";import{TopicMolecule as Qm}from"openchemlib-utils";function Te(e,n,t){let{name:s}=e,i=t[s],{idCode:o}=n[i];if(i===void 0)throw new Error("atom map does not exists");return{...e,idCode:o,atom:i}}function Qs(e,n,t){let s=[];for(let i of e){let{from:o,to:a}=i;s.push({...i,from:o.map(r=>Te(r,n,t)),to:a.map(r=>Te(r,n,t))})}return s}function ei(e,n,t){let s=[];for(let i of e){let{atoms:o}=i;s.push({...i,atoms:o.map(a=>Te(a,n,t))})}return s}function ni(e,n){let t=[],s=tn(n),i=n[0].nucleusType.atomicNumber;for(let o of e){let a=tn(o.from),r=ti(s,a),m=o[r?"to":"from"],c=r?a:tn(o.to),{nucleusType:{atomicNumber:u},idCode:f}=m[0];!ti(s,c)||u!==i||t.push({coupling:o.value,atoms:m.map(g=>g.atom),diaIDs:[f]})}return t}function ti(e,n){for(let t of e)if(n.has(t))return!0;return!1}function tn(e){let n=e.filter(t=>t.shift!==null).map(t=>t.shift);return new Set(n)}function si(e,n,t){let s=new Set,i=[];for(let o of e){let{name:a}=o,r=n[a],{idCode:l}=t[r];if(!r)throw new Error("atom mapping does not exists");s.add(l),i.push(r)}return{diaIDs:Array.from(s),atoms:i}}function ii(e){let n=[];for(let t of e){let{atoms:s=[],...i}=t;if(s.length>1)for(let o of s)n.push({...i,atoms:[o]});else n.push(t)}return n}function oi(e){let n=[];for(let t of e){let s=ii(t.js);for(let i of t.atoms){let o={...t,atoms:[i],nbAtoms:1,js:s};n.push(o)}}return n}function ai(e,n){let{atomicNumber:t=1,atomMap:s,molfile:i}=n,o=[],a=Km.fromMolfile(i),l=new Qm(a).diaIDsAndInfo,m=Qs(e.couplings,l,s),c=ei(e.shifts,l,s);for(let u of c){let{atoms:f,value:g}=u;if(!f.some(y=>y.nucleusType.atomicNumber===t))continue;let d={delta:g,nbAtoms:f.length,...si(f,s,l),js:ni(m,f)};o.push(d)}return oi(o)}function ri(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:mc(e.sst),analysisType:e.at,inchiKey:e.ik,populations:ec(e.p),lineShapes:lc(e.l),shiftGroups:ac(e.sg),shifts:tc(e.s),couplingGroups:rc(e.cg),couplings:nc(e.c),atoms:sc(e.a),bonds:ic(e.b)}}function ec(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 tc(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 nc(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 sc(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,nucleusType:cc(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 ic(e){let n=[];for(let t of e)n.push({id:t.id,bondType:oc(t.b),stereochemistryFlags:t.rs,spinSystemFlags:t.sf,atoms:t.a});return n}function oc(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 ac(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 rc(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 lc(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 mc(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 cc(e){return{atomicNumber:(e&65024)>>9,isotope:e&511}}function li(e,n){let{logger:t}=n;t.debug("Parsing CT json results");let s=ri(e),i=uc(s),o=fc(s);return{...s,shifts:i,couplings:o}}function uc(e){let n=e.shifts,t=gc(e),s=mi(e),i=[];for(let o of n){let a=t[o.shiftGroup];if(!a)throw new Error(`Shift group ${o.shiftGroup} not found`);let r=s[o.id];if(!r)throw new Error(`Atom not found: ${o.id}`);i.push({atoms:r,value:a.shift.value})}return i}function fc(e){let n=e.couplings,t=dc(e.couplingGroups),s=mi(e),i=[];for(let o of n){let a=t[o.couplingGroup];if(!a)throw new Error(`Coupling group ${o.couplingGroup} not found`);let r=s[o.shifts.from];if(!r)throw new Error(`Atom not found: ${o.shifts.from}`);let l=s[o.shifts.to];if(!l)throw new Error(`Atom not found: ${o.shifts.to}`);i.push({from:r,to:l,value:a.coupling.value})}return i}function mi(e){let n={};for(let t of e.atoms){if(!t.shift)continue;let s=t.shift;n[s]||(n[s]=[]),n[s].push(t)}return n}function gc(e){let n={};for(let t of e.shiftGroups)n[t.id]=t;return n}function dc(e){let n={};for(let t of e)n[t.id]=t;return n}function ci(e){let n={};for(let t of e)n[t.name]=t.ordinal;return n}function a3(e,n,t){let s=li(e,{logger:console}),i=ci(s.atoms),o=ai(s,{atomMap:i,molfile:n,...t});return{...s,signals:o}}var l3=[{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 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grease\u1DA0"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"e29fb191-db1b-45f2-8c2f-85d7229fb1ae"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"9fb191db-1ba5-428c-af85-d7229fb1aed3"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"b191db1b-a5f2-4c2f-85d7-229fb1aed368"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.28,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.275,to:.28500000000000003}],nucleus:"1H",solvent:"D\u2082O",id:"91db1ba5-f28c-4f85-9722-9fb1aed36811"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.61,assignment:"CH\u2083"}],integration:18,from:2.5931249999999997,to:2.626875}],nucleus:"1H",solvent:"D\u2082O",id:"db1ba5f2-8c2f-45d7-a29f-b1aed3681147"},{names:["hydrogen"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"1ba5f28c-2f85-4722-9fb1-aed368114712"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.78,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.775,to:7.785},{signals:[{js:[],delta:7.14,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.135,to:7.145}],nucleus:"1H",solvent:"D\u2082O",id:"a5f28c2f-85d7-429f-b1ae-d36811471295"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.18,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.175,to:.185}],nucleus:"1H",solvent:"D\u2082O",id:"f28c2f85-d722-4fb1-aed3-6811471295bc"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.34,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.335,to:3.3449999999999998}],nucleus:"1H",solvent:"D\u2082O",id:"8c2f85d7-229f-41ae-9368-11471295bc05"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.4,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.3950000000000005,to:4.405}],nucleus:"1H",solvent:"D\u2082O",id:"2f85d722-9fb1-4ed3-a811-471295bc05d0"},{names:["n-pentane"],smiles:"CCCCC",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"85d7229f-b1ae-4368-9147-1295bc05d0d6"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.85675,to:.90325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.3,assignment:"CH\u2082"}],integration:2,from:1.24025,to:1.35975}],nucleus:"1H",solvent:"D\u2082O",id:"d7229fb1-aed3-4811-8712-95bc05d0d6a8"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.17,assignment:"CH\u2083"}],integration:6,from:1.1575,to:1.1824999999999999},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:4.02,assignment:"CH"}],integration:1,from:3.9699999999999998,to:4.069999999999999}],nucleus:"1H",solvent:"D\u2082O",id:"229fb1ae-d368-4147-9295-bc05d0d6a885"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.7,assignment:"CH\u2083"}],integration:3,from:1.68325,to:1.71675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.95,assignment:"CH\u2082(1)"}],integration:1,from:4.9325,to:4.9675},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.06,assignment:"CH\u2082(2)"}],integration:1,from:5.0337499999999995,to:5.08625},{signals:[{js:[],delta:5.9,assignment:"CH",multiplicity:"m"}],integration:1,from:5.875,to:5.925000000000001}],nucleus:"1H",solvent:"D\u2082O",id:"9fb1aed3-6811-4712-95bc-05d0d6a88510"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.52,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.495,to:8.545},{signals:[{js:[],delta:7.45,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.425,to:7.4750000000000005},{signals:[{js:[],delta:7.87,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.845,to:7.8950000000000005}],nucleus:"1H",solvent:"D\u2082O",id:"b1aed368-1147-4295-bc05-d0d6a88510f8"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:6.93,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.904999999999999,to:6.955},{signals:[{js:[],delta:6.26,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.234999999999999,to:6.285}],nucleus:"1H",solvent:"D\u2082O",id:"aed36811-4712-45bc-85d0-d6a88510f8b5"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:3.07,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.045,to:3.0949999999999998},{signals:[{js:[],delta:1.87,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.8450000000000002,to:1.895}],nucleus:"1H",solvent:"D\u2082O",id:"d3681147-1295-4c05-90d6-a88510f8b557"},{names:["silicone grease"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"68114712-95bc-45d0-96a8-8510f8b55765"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.74,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.7150000000000003,to:3.765},{signals:[{js:[],delta:1.88,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.855,to:1.9049999999999998}],nucleus:"1H",solvent:"D\u2082O",id:"11471295-bc05-40d6-a885-10f8b5576534"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[],nucleus:"1H",solvent:"D\u2082O",id:"471295bc-05d0-46a8-8510-f8b55765349a"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.99,assignment:"CH\u2083"}],integration:6,from:.9675,to:1.0125},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.57,assignment:"CH\u2082"}],integration:4,from:2.53875,to:2.60125}],nucleus:"1H",solvent:"D\u2082O",id:"1295bc05-d0d6-4885-90f8-b55765349ad7"}];function nn(e,n){let{x:t,re:s,im:i}=e,o=me({shapes:n,windowOptions:{dw:t[1]-t[0],length:s.length}}),a=L(s,{windowData:o}),r=L(i,{windowData:o});return{x:t,re:a,im:r}}var Dc={updateXDomain:!0,updateYDomain:!1},xc={exponential:{apply:!0,options:{lineBroadening:.3}},sineBell:{apply:!1,options:{offset:0}},sineSquare:{apply:!1,options:{offset:0}},traf:{apply:!1,options:{lineBroadening:.3}},gaussian:{apply:!1,options:{lineBroadening:-.4,lineBroadeningCenter:.5}}};function Hc(e,n){if(!gi(e))throw new Error("apodization not applicable on this data");let{x:t,re:s,im:i}=e.data,o=nn({x:t,re:s,im:i},n);e.data={...e.data,...o}}function gi(e){return!!(e.info.isComplex&&e.info.isFid)}function Oc(e,n){return{once:!0,reduce:n}}var di={name:"apodization",label:"Apodization / Window functions",domainUpdateRules:Dc,apply:Hc,reduce:Oc,isApplicable:gi};import{xSequentialFillFromStep as jc}from"ml-spectra-processing";import{xEnsureFloat64 as bi}from"ml-spectra-processing";import{EigenvalueDecomposition as Sc,Matrix as vc}from"ml-matrix";import{matrixCreateEmpty as pi}from"ml-spectra-processing";function Ci(e,n){let t=pi({nbRows:e,nbColumns:n}),s=pi({nbRows:e,nbColumns:n});return{re:t,im:s}}var Pc=1e-14;function yi(e,n){let{nbColumns:t}=n,s=Fc(e,n),i=2*t,o=new vc(i,i),a=new Float64Array(i);for(let g=0;g<t;g++){let d=s.re[g+1],y=s.im[g+1];a[g]=d[0],a[g+t]=y[0];for(let p=0;p<t;p++){let C=d[p+1],b=y[p+1];o.set(g,p,C),o.set(g,p+t,-b),o.set(g+t,p,b),o.set(g+t,p+t,C)}}let{realEigenvalues:r,eigenvectorMatrix:l}=new Sc(o,{assumeSymmetric:!0}),m=0;for(let g=0;g<i;g++)r[g]>m&&(m=r[g]);let c=m*Pc,u=new Float64Array(i);for(let g=0;g<i;g++){let d=r[g];if(d<=c)continue;let y=0;for(let p=0;p<i;p++)y+=l.get(p,g)*a[p];u[g]=y/d}let f={re:new Float64Array(t),im:new Float64Array(t)};for(let g=0;g<t;g++){let d=0,y=0;for(let p=0;p<i;p++){let C=u[p];d+=l.get(g,p)*C,y+=l.get(g+t,p)*C}f.re[g]=d,f.im[g]=y}return f}function Fc(e,n){let{re:t,im:s}=e,{offset:i,nbRows:o,nbColumns:a}=n,r=a+1,l=Ci(r,r);for(let m=0;m<r;m++){let c=0,u=0;for(let f=0;f<o;f++){let g=t[i+f],d=s[i+f],y=t[i+m+f],p=s[i+m+f];c+=g*y+d*p,u+=g*p-d*y}l.re[0][m]=c,l.im[0][m]=u,l.re[m][0]=c,l.im[m][0]=-u}for(let m=1;m<r;m++){let c=l.re[m-1],u=l.im[m-1],f=i+m-1,g=f+o,d=t[f],y=s[f],p=t[g],C=s[g];for(let b=m;b<r;b++){let D=i+b-1,h=D+o,S=t[D],P=s[D],O=t[h],x=s[h],H=c[b-1]-(d*S+y*P)+(p*O+C*x),v=u[b-1]-(d*P-y*S)+(p*x-C*O);l.re[m][b]=H,l.im[m][b]=v,l.re[b][m]=H,l.im[b][m]=-v}}return l}function ye(e,n){let t=bi(e.re),s=bi(e.im),{nbCoefficients:i,nbPoints:o,nbInputs:a=t.length/2}=n,r=Math.abs(o),l=o<0?r:0,m=2*Math.ceil((a+r+i)/2);if(t.length<m-l)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${t.length})`);let c=new Float64Array(t.length),u=new Float64Array(s.length);o<0?(c.set(t.subarray(0,t.length-r),r),u.set(s.subarray(0,t.length-r),r)):(c.set(t.subarray(o),r),u.set(s.subarray(o),r));let f=yi({re:t,im:s},{offset:r-l,nbRows:a,nbColumns:i}),g=f.re,d=f.im;for(let y=0;y<r;y++){let p=0,C=0,b=r-y;for(let D=0;D<i;D++){let h=b+D,S=h<r?c[h]:t[h-l],P=h<r?u[h]:s[h-l],O=g[D],x=d[D];p+=O*S-x*P,C+=O*P+x*S}c[b-1]=p,u[b-1]=C}return{re:c,im:u}}var Mc={updateXDomain:!0,updateYDomain:!0};function kc(e,n={}){if(!hi(e))throw new Error("Digital Filter is not applicable on this data");let{info:t,filters:s,data:i,data:{re:o,im:a}}=e,{lpNumberOfCoefficients:r=0,tdOff:l=0}=t,{nbCoefficients:m=r,nbPoints:c=l/2,nbInputs:u=Math.floor(o.length/2-m-c)}=n,{re:f,im:g}=ye({re:o,im:a},{nbCoefficients:m,nbInputs:u,nbPoints:c}),d=s.find(p=>p.name==="backwardLinearPrediction");d&&(d.value={nbCoefficients:m,nbPoints:c,nbInputs:u});let y=i.x;Object.assign(i,{re:f,im:g,x:c<0?jc({from:0,size:f.length,step:y[1]-y[0]}):y})}function hi(e){return!!(e.info.isComplex&&e.info.isFid)}function Ac(e,n){return{once:!0,reduce:n}}var Di={name:"backwardLinearPrediction",label:"Backward Linear Prediction Filter",domainUpdateRules:Mc,apply:kc,reduce:Ac,isApplicable:hi};import{xEnsureFloat64 as su}from"ml-spectra-processing";import Rc from"ml-airpls";import{xEnsureFloat64 as Nc,xFindClosestIndex as wc}from"ml-spectra-processing";function xi(e,n){let{lambda:t=50,anchors:s=[],maxIterations:i,tolerance:o,autoDownsample:a=!0}=n,r=Array.from(new Float64Array(e.x.length));if(s.length>0)for(let m of s){let c=wc(e.x,m);r[c]=1}let{baseline:l}=Rc(e.x,e.y,{maxIterations:i,lambda:t,tolerance:o,controlPoints:r,autoDownsample:a});return Nc(l)}import{CholeskyDecomposition as Bc,Matrix as sn}from"ml-matrix";import{calculateAdaptiveWeights as Lc,xFindClosestIndex as Xc,xMultiply as qc,xSequentialFillFromStep as Yc}from"ml-spectra-processing";function Hi(e,n,t){if(n===0)return 1;if(e===0||n>e)return 0;if(n>e-n&&(n=e-n),!t)return Tc(e,n);if(t[n]>0)return t[n];let s=1,i=e;for(let o=1;o<=n;o++){if(t[o]>0){i--,s=t[o];continue}s*=i--,s/=o,t[o]=s}return s}function Tc(e,n){let t=1,s=e;for(let i=1;i<=n;i++)t*=s--,t/=i;return t}import{xyMedianYAtXs as Ic}from"ml-spectra-processing";function ee(e,n,t={}){let{windowSize:s=Math.max(1,Math.floor(e.y.length/100))}=t;return Ic(e,n,{windowSize:s})}import{Matrix as Ec}from"ml-matrix";function Oi(e){let n=e.rows,t=e.columns,s=new Ec(n,n);for(let i=0;i<n;i++)for(let o=0;o<n;o++){let a=0;for(let r=0;r<t;r++)a+=e.get(o,r)*e.get(i,r);s.set(o,i,a)}return s}import{matrixCreateEmpty as zc}from"ml-spectra-processing";function Si(e,n){let t=e.rows,s=e.columns,i=n.columns;if(n.rows!==t)throw new Error("Matrix dimensions are incompatible for multiplication");let o=zc({nbRows:i,nbColumns:s});for(let a=0;a<s;a++)for(let r=0;r<i;r++){let l=0;for(let m=0;m<t;m++)l+=e.get(m,a)*n.get(m,r);o[r][a]=l}return o}function vi(e,n,t={}){let{maxIterations:s=100,tolerance:i=1e-6,factorStd:o=3,learningRate:a=.3,anchors:r,medianWindow:l}=t,{y:m}=e,{anchors:c,weights:u,controlPoints:f}=Uc(e,r,l),g=m.slice(),d=new Float64Array(m.length),y=0,p=1/0,{logger:C}=t,b=Math.max(1,m.length-1);for(let S=0;S<c.x.length;S++)c.x[S]/=b;let{binomialCoefficients:D,bernsteinMatrix:h}=Wc(m,n);for(;y<s&&p>i;){let S=Zc(c,{binomialCoefficients:D,degree:n,weights:u,logger:C});if(!S)return g;let O=Si(h,S)[0];Lc(m,O,u,{controlPoints:f,learningRate:a,factorStd:o}),p=Vc(O,d,m.length),d.set(O),g=O,y++}return g}function Wc(e,n){let t=e.length,s=n,i=Math.max(1,t-1),o=new Float64Array(t);for(let l=0;l<t;l++)o[l]=l/i;let a=new Float64Array(s+1);for(let l=0;l<s+1;l++)a[l]=Hi(s,l);let r=new sn(s+1,t);for(let l=0;l<t;l++)for(let m=0;m<=s;m++){let c=a[m]*o[l]**m*(1-o[l])**(s-m);r.set(m,l,c)}return{binomialCoefficients:a,bernsteinMatrix:r}}function Zc(e,n){let{degree:t,weights:s,binomialCoefficients:i,logger:o}=n;if(t<0)throw new Error("Degree must be non-negative.");let{x:a,y:r}=e;if(r.length===0)return;let l=r.length,m=t,c=new sn(m+1,l);for(let u=0;u<l;u++)for(let f=0;f<=m;f++){let g=i[f]*a[u]**f*(1-a[u])**(m-f);c.set(f,u,s[u]*g)}try{let u=new Bc(Oi(c));if(!u.isPositiveDefinite())throw new Error("Matrix is 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y=ee(e,c,{windowSize:r});u=ot(y.y)}else c=ot(e.x),u=ot(e.y);let f=e.y.length,g=new Float64Array(f),d=c.length;for(let y=0;y<i;y++){let p=Jc(c,u),C=_c(p,e.x),b=0;for(let h=0;h<f;h++){let S=C[h]-g[h];b+=S*S}if(g=C,b=Math.sqrt(b/f),y>0&&b<o*l)break;let D=0;for(let h=0;h<d;h++){let S=$c(p,c[h]);u[h]>S+m&&(u[h]=S,D++)}if(D===0&&y>0)break}return g}function Jc(e,n){let t=e.length;if(t<2)throw new Error("Need at least 2 knots.");if(t!==n.length)throw new Error("xs and ys must be the same length.");let s=Array.from({length:t},(C,b)=>b).toSorted((C,b)=>e[C]-e[b]),i=s.map(C=>e[C]),o=s.map(C=>n[C]),a=t-1,r=new Float64Array(a);for(let C=0;C<a;C++)r[C]=i[C+1]-i[C];let l=new Float64Array(t);for(let C=1;C<a;C++)l[C]=3/r[C]*(o[C+1]-o[C])-3/r[C-1]*(o[C]-o[C-1]);let m=new Float64Array(t),c=new Float64Array(t),u=new Float64Array(t);m[0]=1;for(let C=1;C<a;C++)m[C]=2*(i[C+1]-i[C-1])-r[C-1]*c[C-1],c[C]=r[C]/m[C],u[C]=(l[C]-r[C-1]*u[C-1])/m[C];m[a]=1;let f=new Float64Array(t);for(let C=a-1;C>=0;C--)f[C]=u[C]-c[C]*f[C+1];let g=[],d=[],y=[],p=[];for(let C=0;C<a;C++)g.push(o[C]),d.push((o[C+1]-o[C])/r[C]-r[C]*(f[C+1]+2*f[C])/3),y.push(f[C]),p.push((f[C+1]-f[C])/(3*r[C]));return{xs:i,a:g,b:d,c:y,d:p}}function $c(e,n){let{xs:t,a:s,b:i,c:o,d:a}=e,r=t.length-1,l=0,m=r-1;for(;l<m;){let f=l+m+1>>1;t[f]<=n?l=f:m=f-1}let c=Math.min(l,r-1),u=n-t[c];return s[c]+u*(i[c]+u*(o[c]+u*a[c]))}function _c(e,n){let{xs:t,a:s,b:i,c:o,d:a}=e,r=t.length-1,l=new Float64Array(n.length),m=0;for(let c=0;c<n.length;c++){let u=n[c];for(;m<r-1&&t[m+1]<=u;)m++;let f=u-t[m];l[c]=s[m]+f*(i[m]+f*(o[m]+f*a[m]))}return l}function Kc(e,n){let t=e.length,s=new Float64Array(t-1);for(let o=0;o<t-1;o++)s[o]=Math.abs(e[o+1]-e[o]);s.toSorted();let i=Math.max(0,Math.floor((t-1)*n/100)-1);return Math.max(s[i],1e-12)}import{PolynomialRegression as Qc}from"ml-regression-polynomial";import{xyEquallySpaced as eu}from"ml-spectra-processing";function Fi({x:e,y:n},t){let{degree:s,anchors:i=[]}=t,o={x:structuredClone(i),y:[]};if(o.x.length<2){let r=eu({x:e,y:n},{numberOfPoints:4096});o.x=r.x,o.y=r.y}else{let{y:r}=ee({x:e,y:n},o.x);o.y=r}return new Qc(o.x,o.y,s,{interceptAtZero:!1}).predict(e)}import{xFindClosestIndex as tu,xWhittakerSmoother as nu}from"ml-spectra-processing";function ji(e,n={}){let{anchors:t=[],lambda:s=2e3,maxIterations:i=20,tolerance:o=.001,learningRate:a=.2}=n,r=new Float64Array(e.x.length);if(t.length>0)for(let m of t){let c=tu(e.x,m);r[c]=1}return nu(e.y,{lambda:s,maxIterations:i,learningRate:a,tolerance:o,controlPoints:r})}function Mi({x:e,y:n},t){let{algorithm:s}=t;switch(s){case"airpls":return xi({x:e,y:n},t);case"polynomial":return Fi({x:e,y:n},t);case"whittaker":return ji({x:e,y:n},t);case"bernstein":{let{degree:i}=t,o=vi({x:e,y:n},i,t);return su(o)}case"cubic":return Pi({x:e,y:n},t);default:throw new Error(`baselineCorrection: algorithm unknown: ${t.algorithm}`)}}var iu={updateXDomain:!1,updateYDomain:!1};function ou(e,n){if(!ki(e))throw new Error("Baseline correction not applicable on this data");let{x:t,re:s}=e.data,i=Mi({x:t,y:s},n),o=new Float64Array(t.length);for(let a=0;a<s.length;a++)o[a]=s[a]-i[a];Object.assign(e.data,{re:o})}function ki(e){return!e.info.isFid}function au(e,n){return{once:!0,reduce:n}}var Ai={name:"baselineCorrection",label:"Baseline correction",domainUpdateRules:iu,apply:ou,reduce:au,isApplicable:ki};var ru={updateXDomain:!0,updateYDomain:!0};function lu(e,n){if(!Ri(e))throw new Error("Digital filter is not applicable on this data");let{digitalFilterValue:t}=n,s=new Float64Array(e.data.re),i=new Float64Array(e.data.im),o=new Float64Array(s.length),a=new Float64Array(i.length),r=Math.floor(t);o.set(s.slice(r)),a.set(i.slice(r)),e.data.re=o,e.data.im=a}function Ri(e){return!!(e.info.isComplex&&e.info.isFid)}function mu(e,n){return{once:!0,reduce:n}}var Ni={name:"digitalFilter",label:"Digital 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an,xreimZeroFilling as nf}from"ml-spectra-processing";var sf={updateXDomain:!0,updateYDomain:!1};function of(e,n){if(!io(e))throw new Error("Zero filling not applicable on this data");let{nbPoints:t}=n;if(!t){console.error("Zero Filling: nbPoints is not defined");return}let{x:s,re:i,im:o}=nf(e.data,t);e.data={...e.data,re:an(i),im:an(o),x:an(s)}}function io(e){return!!(e.info?.isComplex&&e.info?.isFid)}function af(e,n){return{once:!0,reduce:n}}var oo={name:"zeroFilling",label:"Zero Filling",domainUpdateRules:sf,apply:of,reduce:af,isApplicable:io};var De={apodization:di,baselineCorrection:Ai,fft:Yi,trim:so,backwardLinearPrediction:Di,forwardLinearPrediction:Vi,exclusionZones:Bi,signalProcessing:Qi,digitalFilter:Ni,equallySpaced:Ii,phaseCorrection:$i,shiftX:_i,zeroFilling:oo};function rn(e){return et.has(e.kind)}function rt(e){let{x:n}=e.data;return(n.at(-1)-n[0])/1e4}import{gsd as mf}from"ml-gsd";import{zonesNormalize as ao}from"ml-spectra-processing";import{createFromToArray as 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ng}from"ml-spectra-processing";function ea(e){let{data:n,info:t,meta:s={}}=e,{nuslist:i,NusTD:o}=s,a=t.acquisitionScheme?.toLowerCase(),r=n.re.z[0].length,l=ng(o[1]),m={re:[],im:[]};if(a==="echo-antiecho"){let c=i.map(f=>f*2),u=["re","im"];for(let f of u){let g=n[f].z,d=Qo({nbRows:l,nbColumns:r,ArrayConstructor:Float64Array}),y=n.re.z.length/2;for(let p=0;p<y;p++){let C=c[p];d[C].set(g[2*p]),d[C+1].set(g[2*p+1])}m[f]=d}}else{let c=["re","im"];for(let u of c){let f=n[u].z,g=Qo({nbRows:l,nbColumns:r,ArrayConstructor:Float64Array}),d=n.re.z.length;for(let y=0;y<d;y++){let p=i[y];g[p].set(f[y])}m[u]=g}}e.data={re:{...n.re,z:m.re},im:{...n.im,z:m.im}}}var sg={updateXDomain:!0,updateYDomain:!0};function ig(e,n){if(!na(e))throw new Error("fft dimension 1 not applicable on this data");let{data:t,info:s,meta:{nuslist:i=[]}={}}=e,{digitalFilter:o=0,reverse:a=[!1,!1]}=s,r=s.acquisitionScheme?.toLowerCase();if(t.re.z.length!==t.im.z.length||t.re.z[0].length!==t.im.z[0].length)throw new 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o=0;o<n.length;o++){let a=n[o],r=t[o];for(let l=1;l<i;l++)a[l]*=2,r[l]*=2;for(let l=i+1;l<s;l++)a[l]=0,r[l]=0}return{re:n,im:t}}function ba(e){return Math.max(e*2,Math.min(e*4,1024))}function ha(e,n){let t=n>>1,s=new Float64Array(e.length);for(let i=0;i<e.length;i++){let o=e[i];o===0||o===t?s[i]=1:o<t?s[i]=2:s[i]=0}return s}function Hg(e){let n=0;for(let t of e){let s=Math.abs(t);s>n&&(n=s)}return n}function dn(e,n){let{nusLength:t,nusIndices:s}=n,i=Og(t),o=e.re.z[0].length,a=ba(i),r={re:gt({nbRows:o,nbColumns:a}),im:gt({nbRows:o,nbColumns:a})},l={re:gt({nbRows:o,nbColumns:a}),im:gt({nbRows:o,nbColumns:a})};for(let P=0;P<o;P++){let O=r.re[P],x=r.im[P];for(let H of s)O[H]=e.re.z[H][P],x[H]=-e.im.z[H][P];O[0]*=.5,x[0]*=.5}Sg(r,{inPlace:!0});let m=jg(r.re),{maxThreshold:c=.75,increaseFactor:u=7,percentToReachMax:f=1,threshold:g=.5,iterations:d=100,istMaxResolution:y=1}=n;Da(r,l,m,g);let p=c-g,C=Math.round(f*d),b=u/C,D=p/Math.tanh(u),h={maskFactors:ha(s,a),keptRe:new 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0||r.from>a.to?(a={id:crypto.randomUUID(),from:r.from,to:r.to,integration:r.original.nbAtoms,signals:[r.original]},o.push(a)):(a.integration+=r.original.nbAtoms,r.to>a.to&&(a.to=r.to),a.signals.push(r.original));return o}import{gyromagneticRatio as Sr}from"gyromagnetic-ratio";function AH(e){if(e in Sr)return e;if(e.toLowerCase()==="proton")return"1H";let n=e.replaceAll(/[^0-9]/g,"");if(!n)return e;for(let t in Sr)if(t.includes(n))return t;return e}function TH(e,n={}){let{logger:t}=n,s={info:{dimension:1},ranges:[],acsString:e,normalized:e.replace(/\.\s*$/,"").replaceAll(/[\r\n\t]/g," ").replaceAll(/[;:]/g,",").replaceAll("}",")").replaceAll("{","(").replaceAll(/[\u2011\u2012\u2013\u2014\u2015\u2212]/g,"-")};return w0(s),R0(s,n),t?.info(`Found: ${s.ranges.length} ranges`),s}function R0(e,n={}){let{logger:t}=n;for(let s of e.parts)if(s.toLowerCase().includes("nmr"))N0(e,s);else{e.info.frequency||(e.info.frequency=400,t?.warn("Frequency not defined, assuming 400 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s=t.length-2;s>=0;s--)Math.abs(t[s].x-t[s+1].x)<.1&&(t[s].intensity+=t[s+1].intensity,t.splice(s+1,1));return t}function rp(e,n){let t=Math.ceil(e.values.length*.5),s=e.values.length,i=0,o;for(;i!==n;){for(o=!1;!o;)if(o=!0,e.currentIndex[e.active]++,e.currentIndex[e.active]>=e.values[e.active].length){if(e.active+1===t)return null;e.currentIndex[e.active]=0,o=!1,e.active++}else e.active=0;i=0;for(let a=0;a<t;a++)i+=e.values[a][e.currentIndex[a]]*2;e.values.length%2!==0&&(i-=e.values[t-1][e.currentIndex[t-1]])}if(i===n){let a=new Array(s);for(let r=0;r<t;r++)a[r]=e.values[r][e.currentIndex[r]],a[s-r-1]=e.values[r][e.currentIndex[r]];return a}return null}function lp(e){let n=new Array(e.length),t=new Array(e.length),s,i;n[0]=[1],n[e.length-1]=[1],t[0]=-1,t[e.length-1]=0;for(let o=1;o<e.length-1;o++){s=Math.round(e[o].intensity*.85),i=Math.round(e[o].intensity*1.15),n[o]=[];for(let a=s;a<=i;a++)n[o].push(a);t[o]=0}return{values:n,currentIndex:t,active:0}}function mp(e,n){let t=Hn(e,n);if(!t.peaksComp)throw new Error("internal peaksComp was not created");let s=t.peaksComp,i=t.mask,o=e.delta;e.delta=(e.peaks[0].x+e.peaks.at(-1).x)/2;let a=Hn(e,n);if(!a.peaksComp)throw new Error("internal peaksComp was not created");return a.peaksComp.length>s.length?a:(e.delta=o,e.peaksComp=s,e.mask=i,t)}function Hn(e,n){let{symRatio:t,iteration:s,jAxisKey:{jAxis:i,intensity:o}}=n,a=structuredClone(e),r,l,m,c,u,f=new Array(a.peaks.length);for(let x=0;x<f.length;x++){let H=a.peaks[x];f[x]={...H,x:H[i]*a.observe,intensity:H[o],width:H.width/a.observe}}for(let x=f.length-2;x>=0;x--)Math.abs(f[x].x-f[x+1].x)<.25&&(f[x].x=f[x].x*f[x].intensity+f[x+1].x*f[x+1].intensity,f[x].intensity=f[x].intensity+f[x+1].intensity,f[x].x/=f[x].intensity,f[x].intensity/=2,f[x].width+=f[x+1].width,f.splice(x+1,1));a.peaksComp=f;let g=f.length,d=new Array(g);a.mask=d;let y=0,p=f.length-1,C=a.delta*a.observe,b=[(f[0].x+f[g-1].x)/2,1],D=Math.min(Tr(Math.abs(C-b[0])),n.maxError),h=0;for(let x=0;x<g;x++)d[x]=!0,h+=f[x].intensity;for(;y<=p;){if(d[y]=!0,d[p]=!0,y===p)g>2&&Math.abs(f[y].x-C)>D&&(d[y]=!1);else if(r=Math.max(f[y].intensity,f[p].intensity),l=Math.min(f[y].intensity,f[p].intensity),c=r/l,c>t)f[y].intensity===l?(d[y]=!1,p++):(d[p]=!1,y--);else{let x=Math.abs(f[y].x-C),H=Math.abs(f[p].x-C);Math.abs(x-H)<D?(m=Math.min(f[y].intensity,f[p].intensity),u=Math.min(f[y].width,f[p].width),f[y].intensity=m,f[p].intensity=m,f[y].width=u,f[p].width=u,b=[b[0]+(f[p].x+f[y].x)/2,b[1]+1]):Math.max(x,H)===H?(d[p]=!1,y--):(d[y]=!1,p++)}if(y++,p--,s===1&&(C=Ir(f,d),Number.isNaN(C)))return a.symRank=0,a;D=Tr(Math.abs(C-b[0]/b[1]))}for(let x=g-1;x>=0;x--)d[x]===!1&&f.splice(x,1);if(C=Ir(f),Number.isNaN(C))return a.symRank=0,a;a.delta=C/a.observe;let S=0,P=0;if(f.length>1){for(let x=Math.ceil(f.length/2)-1;x>=0;x--)S+=(3+Math.min(Math.abs(f[x].x-C),Math.abs(f[f.length-1-x].x-C)))/(3+Math.max(Math.abs(f[x].x-C),Math.abs(f[f.length-1-x].x-C)))*f[x].intensity,P+=f[x].intensity;S/=P}else f.length===1&&(S=1);let O=0;for(let x of f)O+=x.intensity;if(S-=(h-O)/h*.12,S>.8&&S<.97&&s<2)return Hn(a,{...n,maxError:tp,iteration:2});if(f.length>1){let x;for(let H=Math.ceil(f.length/2)-1;H>=0;H--)x=(f[H].x-f[f.length-1-H].x)/2,f[H].x=C+x,f[f.length-1-H].x=C-x}return a.symRank=S,a}function Tr(e){let n=e*2.5;return n<.75&&(n=.75),n>3&&(n=3),n}function cp(e,n){let t=structuredClone(e.peaksComp),s=0,i=0;for(let a of t)s+=a.intensity;s=2**n/s,e.mask2=e.mask.slice();let o=e.mask2.length-1;for(let a=t.length-1;a>=0;a--){for(t[a].intensity*=s;o>=0&&!e.mask2[o];)o--;t[a].intensity<.75?(t.splice(a,1),e.mask2[o]=!1):i+=t[a].intensity,o--}i=2**n/i;for(let a=t.length-1;a>=0;a--)t[a].intensity*=i;return t}function Ir(e,n=[]){let t=0,s=0,i;if(n.length>0)for(let o=0;o<e.length;o++)n[o]&&(i=Er(e[o]),t+=i,s+=i*e[o].x);else for(let o of e)i=Er(o),t+=i,s+=i*o.x;return s/t}function Er(e){return Math.abs(e.intensity*e.width*1.57)}function up(e){if(!e.mask)throw new Error("Internal Error, mask was not added");if(!e.mask2)throw new Error("Internal Error, mask2 was not added");if(!e.maskPattern)throw new Error("Internal Error, maskPattern was not added")}function je(e,n,t={}){let{solvent:s,symRatio:i=1.5,integrationSum:o=100,joinOverlapRanges:a=!0,clean:r=.4,compile:l=!1,integralType:m="sum",frequency:c=400,frequencyCluster:u=16,keepPeaks:f=!1,nucleus:g="1H",shape:d={kind:"gaussian"}}=t,y={solvent:s,integrationSum:o,integralType:m,frequencyCluster:u,frequency:c,nucleus:g};if(n.length===0)return[];e.x[0]>e.x[1]&&(e.x=e.x.toReversed(),e.y=e.y.toReversed());let{peaks:p,solventSignals:C}=fp(e,n,y),b=le(e,p,y);if(r)for(let h=0;h<b.length;h++)Math.abs(b[h].integralData.value)<r&&b.splice(h,1);if(l){let h,S;for(let P=0;P<b.length;P++){b[P]=zr.compilePattern(b[P],{symRatio:i});let O=b[P];if(O.maskPattern&&O.multiplicity!=="m"&&O.multiplicity!==""){up(O),h=0,S=0;let x=[];for(let H=O.maskPattern.length-1;H>=0;H--)if(S+=Ee(O.peaks[H],c),!O.maskPattern[H]){let v=O.peaks.splice(H,1)[0];x.push({x:v.x,y:v.intensity,width:v.width,shape:v.shape??d}),O.mask.splice(H,1),O.mask2.splice(H,1),O.maskPattern.splice(H,1),O.nbPeaks--,h+=Ee(v,c)}if(x.length>0){h=h*O.integralData.value/S,O.integralData.value-=h;let H=[];for(let F=x.length-1;F>=0;F--)H.push(x[F]);y.integrationSum=Math.abs(h);let v=le(e,H,y);for(let F of v)b.push(F)}}}Dt(b,o)}if(b.push(...C),b.sort((h,S)=>h.delta-S.delta),r)for(let h=b.length-1;h>=0;h--)Math.abs(b[h].integralData.value)<r&&b.splice(h,1);let D=[];for(let h=0;h<b.length;h++){let S=b[h],P={id:crypto.randomUUID(),from:S.integralData.from,to:S.integralData.to,integration:S.integralData.value},O={delta:S.delta,kind:S.kind||"signal",multiplicity:S.multiplicity,assignment:S.assignment,peaks:S.peaks.map(x=>{let{intensity:H,...v}=x;return{y:H,...v}})};S.nmrJs&&(O.js=S.nmrJs),P.signals=[O],D[h]=P}if(a&&(D=wr(D,c)),!f)for(let h of D)for(let S of h.signals||[])delete S.peaks;return D}function fp(e,n,t){let s=[],i=[];for(let c of n)["nmrSolvent","residualSolvent"].includes(c.kind||"")?s.push(c):i.push(c);if(s.length===0)return{peaks:i,solventSignals:[]};let{solvent:a,...r}=t,m=le(e,s,{...r,frequencyCluster:50}).map(c=>({...c,assignment:a}));return{peaks:i,solventSignals:m}}import{xMaxValue as gp}from"ml-spectra-processing";var Br=[{names:["CD2Cl2"],smiles:"[2H]C([2H])(Cl)Cl",ranges:[{signals:[{delta:53.5,assignment:"CD2",js:[{spin:1,nbCouplings:2,coupling:27.6}]}],from:53.73,to:54.73}],nucleus:"13C",solvent:"cd2cl2"},{names:["CDCl3"],smiles:"[2H]C(Cl)(Cl)Cl",ranges:[{signals:[{delta:77,assignment:"CD",js:[{spin:1,nbCouplings:1,coupling:32.2}]}],from:76.58,to:77.45}],nucleus:"13C",solvent:"cdcl3"},{names:["DMSO-d6"],smiles:"C([2H])([2H])([2H])S(=O)C([2H])([2H])[2H]",ranges:[{signals:[{delta:40,assignment:"CD3",js:[{spin:1,nbCouplings:3,coupling:21}]}],from:39.15,to:40.78}],nucleus:"13C",solvent:"dmso"},{names:["C6H6","Benzene"],smiles:"",ranges:[{signals:[{delta:127.7,assignment:"CD",js:[{spin:1,nbCouplings:1,coupling:24.26}]}],from:127.45,to:127.92}],nucleus:"13C",solvent:"c6h6"}];function dp(e,n){let{frequency:t,solventFeatures:s,tolerance:i=.1,minScore:o=.99}=n,{delta:a,js:r}=s.ranges[0].signals[0],l=Dp(r[0],t),m=e.map(yp),c=Cp(m,l,{delta:a,minScore:o,tolerance:i});if(c.length>0)for(let u of c[0].peaks){let f=m.findIndex(g=>g.id===u.id);m[f].kind="nmrSolvent"}return m}function Lr(e,n){let{solvent:t="",logger:s,...i}=n,o=pp(t);return o?dp(e,{...i,solventFeatures:o}):(s&&s.error(`There is not support for solvent: ${t}`),e)}function pp(e){let n=e.toLocaleLowerCase();return n==="(cd3)2so"&&(n="dmso"),Br.find(s=>s.solvent===n)}function Cp(e,n,t){let s=[],{delta:i,minScore:o=.7,tolerance:a=.1}=t,[r,l=r]=[n[0],n.at(-1)],m=i+r.x-1,c=i+l.x+1,u=e.filter(f=>f.x>=m&&f.x<=c).toSorted((f,g)=>f.x-g.x);for(let f of u){let g=n.map(b=>b.x).toSorted((b,D)=>b-D),d=g.indexOf(0);if(d===-1)continue;let y=[];for(let b=d-1;b>=0;b--){let D=g[b],h=f.x+D,S=[];for(let P of u){if(P.id===f.id||S.includes(P))continue;Math.abs(P.x-h)<a&&S.push(P)}y.push(S)}let p=[];for(let b=d+1;b<g.length;b++){let D=g[b],h=f.x+D,S=[];for(let P of u){if(P.id===f.id||S.includes(P))continue;Math.abs(P.x-h)<a&&S.push(P)}p.push(S)}let C=hp([...y.toReversed(),[f],...p]);for(let b of C){let D=bp(b,n,f);D>=o&&s.push({peaks:b,centerPeak:f,score:D})}}return s.toSorted((f,g)=>g.score-f.score)}function yp(e){return{id:crypto.randomUUID(),...e}}function bp(e,n,t){let s=Math.max(...e.map(a=>a.y)),i=e.map(a=>({x:a.x-t.x,y:a.y/s*100})).toSorted((a,r)=>a.x-r.x),o=[...n].toSorted((a,r)=>a.x-r.x);if(i.length!==o.length){let a=Math.min(i.length,o.length),r=0;for(let l=0;l<a;l++){let m=Math.abs(i[l].x-o[l].x),c=Math.abs(i[l].y-o[l].y),u=Math.max(0,1-m),f=Math.max(0,1-c/100);r+=u*.4+f*.6}return r/a}else{let a=0;for(let r=0;r<i.length;r++){let l=Math.abs(i[r].x-o[r].x),m=Math.abs(i[r].y-o[r].y),c=Math.max(0,1-l),u=Math.max(0,1-m/100);a+=(c+u)/2}return a/i.length}}function hp(e){let n=[[]];for(let t of e){let s=[];for(let i of n)for(let o of t)s.push([...i,o]);n=s}return n}function Dp(e,n){let{spin:t,nbCouplings:s,coupling:i}=e,o=xp(s,t),a=i/n,r=-(o.length-1)/2*a,l=[],m=gp(o);for(let c=0;c<o.length;c++)l.push({y:o[c]/m*100,x:r+a*c});return l}function xp(e,n=1){if(e===0)return[1];let t=2*n+1,s;if(t===2){s=[1];for(let i=0;i<e-0;i++)s.push(s[i]*(e-i-0)/(i+1));return s}else{if(s=[1],e===0)return s;for(let o=0;o<t-1;o++)s.push(1);let i=s;for(let o=0;o<e-1;o++){s=[];for(let a=0;a<t;a++)if(a===0)for(let r of i)s.push(r);else{for(let r=0;r<i.length-1;r++)s[r+a]+=i[r];s.push(1)}i=s}return s}}function Xr(e,n){let{impurities:t={},peakPicking:s,ranges:i={},identifyNMRSolvent:o=!0}=n,{frequency:a,shape:r}=s,{solvent:l}=t,m=te(e,s);return o&&(m=Lr(m,{solvent:l,frequency:a,tolerance:1})),je(e,m,{shape:r,solvent:l,...{frequencyCluster:0,joinOverlapRanges:!1},...i})}function qr(e,n){let{peakPicking:t,ranges:s={}}=n,i=te(e,t);return je(e,i,{shape:t.shape,...s})}var Hp={"\u2080":"0","\u2081":"1","\u2082":"2","\u2083":"3","\u2084":"4","\u2085":"5","\u2086":"6","\u2087":"7","\u2088":"8","\u2089":"9"};function On(e){return e.replaceAll(/[₀₁₂₃₄₅₆₇₈₉]/g,t=>Hp[t])}var Me={};for(let e of fi){let{names:n=[],ranges:t}=e,s=On(e.solvent).toLocaleLowerCase();Me[s]||(Me[s]={});let i=Me[s],o=n.map(On);for(let a of o){i[a]||(i[a]=[]);let r=i[a];for(let{signals:l=[]}of t)for(let m of l){let{delta:c,assignment:u="",js:f=[],multiplicity:g=""}=m;r.push({shift:c,proton:u,coupling:f.length>0?f[0].coupling:0,multiplicity:g})}}}var Op=["water"];function Yr(e,n={}){let{error:t=.025,solvent:s,frequency:i=400}=n,o=structuredClone(e),a=vp(s);if(!a)return o;for(let r=o.length-1;r>=0;r--){let l=o[r];Sp({...l,width:l.width/i},a,t)&&(o[r].kind="impurity")}return o}function Sp(e,n,t){let s=t+e.width;for(let i of Op){let o=n[i];for(let a of o)if(Math.abs(a.shift-e.x)<s)return!0}return!1}function vp(e=""){if(!e)return null;let n=e.toLocaleLowerCase();return n==="(cd3)2so"&&(n="dmso"),n==="meod"&&(n="cd3od"),Me[n]?Me[n]:null}function Wr(e,n){let{impurities:t={},peakPicking:s,ranges:i={},identifyImpurities:o=!1}=n,{frequency:a,shape:r}=s,{solvent:l}=t,m=te(e,s);return o&&(m=Yr(m,{...t,frequency:a})),je(e,m,{compile:!0,shape:r,solvent:l,...i})}function AO(e,n){let{from:t,to:s,sgOptions:i}=n.peakPicking,{fromIndex:o,toIndex:a}=Pp(e.x,{from:t,to:s}),r=i?.windowSize??7;if(a-o<=r)return n.logger?.info("Too small window for accurate multiplicity determination"),[{from:e.x[o],to:e.x[a],signals:[{delta:Fp(e,{fromIndex:o,toIndex:a}).x,multiplicity:"",js:[]}]}];let{ranges:l={}}=n,{nucleus:m=""}=l;switch(m){case"1H":return Wr(e,n);case"13C":return Xr(e,n);default:return qr(e,n)}}import{BaseRegression as jp}from"ml-regression-base";import{SimpleLinearRegression as Mp}from"ml-regression-simple-linear";import{xyCheck as kp}from"ml-spectra-processing";function IO(e,n){kp(e,{minLength:2});let{x:t,y:s}=e,{gyromagneticRatio:i,gradientPulseDuration:o,timeCorrection:a}=n,r=new Float64Array(t.length),l=new Float64Array(t.length);for(let d=0;d<t.length;d++)r[d]=Math.log(s[d]),l[d]=t[d]**2;let m=new Mp(l,r),{slope:c,intercept:u}=m.toJSON(),f=-c/a/(i*o)**2,g=Math.exp(u);return{regression:new Sn(f,g,n),coefficient:f,signalAbsenseDiffussion:g}}var Sn=class extends jp{coefficient;signalAbsenseDiffussion;gyromagneticRatio;gradientPulseDuration;timeCorrection;constructor(n,t,s){let{gyromagneticRatio:i,gradientPulseDuration:o,timeCorrection:a}=s;super(),this.coefficient=n,this.signalAbsenseDiffussion=t,this.gyromagneticRatio=i,this.gradientPulseDuration=o,this.timeCorrection=a}_predict(n){return this.signalAbsenseDiffussion*Math.exp(-this.timeCorrection*this.coefficient*(n*this.gyromagneticRatio*this.gradientPulseDuration)**2)}};import{levenbergMarquardt as Ap}from"ml-levenberg-marquardt";import{BaseRegression as Rp}from"ml-regression-base";import{xyCheck as Np}from"ml-spectra-processing";var wp={damping:1.5,maxIterations:100,errorTolerance:1e-8};function XO(e,n={}){Np(e,{minLength:2});let{optimization:t={}}=n,{options:s={},shapeFunc:i=Tp}=t,{x:o,y:a}=e,r=o.length-1,l=o[r],m=a[r],c=[a[0]-a[0]*.5,0],u=[m+m*.5,l],f=[m,(c[1]+u[1])*.5],g=Ap(e,i,{initialValues:f,minValues:c,maxValues:u,...wp,...s}),[d,y]=g.parameterValues;return{relaxationT1:y,fullMagnetization:d,regression:new vn(d,y)}}function Tp(e){let[n,t]=e;return s=>n*(1-2*Math.exp(-s/t))}var vn=class extends Rp{fullMagnetization;relaxationT1;constructor(n,t){super(),this.relaxationT1=t,this.fullMagnetization=n}_predict(n){return this.fullMagnetization*(1-2*Math.exp(-n/this.relaxationT1))}};import{ExponentialRegression as Ip}from"ml-regression-exponential";import{xyCheck as Ep}from"ml-spectra-processing";function ZO(e){Ep(e,{minLength:2});let{x:n,y:t}=e,s=new Ip(n,t),{A:i,B:o}=s.toJSON();return{regression:s,rateConstant:i,initialConcentration:o}}import{optimizePeaks as zp}from"ml-gsd";function $O(e,n,t){let{frequency:s}=t,i=ve(n,{frequency:s}),o=zp(e,i,t);return Fe(o,{frequency:s,output:o})}import{optimizePeaks as Bp}from"ml-gsd";var 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u1(e,n){let{enabled:t,id:s,logger:i}=n;e.filters=e.filters.slice(0).map(o=>({...o,enabled:o.id===s?t??!o.enabled:o.enabled})),Xe(e,{logger:i})}function f1(e,n,t){let s=e.filters.find(i=>i.id===n);e.filters=e.filters.slice(0).filter(i=>i.id!==n),!(s&&!s.enabled)&&Xe(e,{logger:t})}function dl(e,n,t={}){let{filterIndex:s}=t,i=crypto.randomUUID(),o={...n,id:i,enabled:!0};typeof s=="number"&&s!==-1?e.filters=[...e.filters.slice(0,s+1),o,...e.filters.slice(s+1)]:e.filters.push(o)}function At(e,n,t){let{name:s,value:i}=n,o=Date.now();re[s].apply(e,i);let a=Date.now()-o;t?.debug(`Filter: ${s} takes ${a} ms`)}export{De as Filters1D,cl as Filters1DManager,re as Filters2D,Cl as Filters2DManager,ne as MultiplicityPatterns,Oo as RangeUtilities,xn as XYAutoPeaksPickingWindowSizeError,nn as apodizationXReIm,L as apodize,at as autoPhaseCorrection,os as calculateRelativeFrequency,l3 as carbonImpurities,rn as checkIntegralKind,AD as checkMultiplicity,Bs as correlationApi,tt as couplingACSPatterns,en as couplingPatterns,me as createApodizationWindowData,xc as default1DApodization,ae as ensureValidSignalKind,_o as fftDirectDimension,oa as fftIndirectDimension,_a as findMultiplet,rr as findPivot,WC as get13CAssignments,rt as get1DErrorFactor,LC as get1HAssignments,Va as get2DErrorFactor,ky as getAssignments,V6 as getBaselineAnchors,v6 as getBaselineZones,po as getBaselineZonesByDietrich,D3 as getDatabase,iC as getFrequency,ln as getPeakDelta,Ne as getRelativeFrequency,xe as getShiftX,lr as isEmptyMolecule,gx as isMolfileNotEmpty,yo as isRangeExists,Ua as isZoneExists,bo as mapIntegrals,ho as mapPeaks,xo as mapRanges,Ja as mapZones,vx as markSolventPeaks,OD as matrixToBoxPlot,jD as matrixToStocsy,AH as normalizeNucleus,pH as optimizeSignals,a3 as parseCT,JD as peakToXY,er as peaksToFID,Qa as peaksToXY,U as predict,OC as predictSpectra,fi as protonImpurities,nt as rangeFromSignal,Ex as rangesToACS,Bx as rangesToTSV,Wx as rangesToXY,ye as reimComplexBackwardLinearPrediction,TH as resurrect,Ht as signalJoinCouplings,$m as signalKindLabelMapping,et as signalKindsToInclude,ut as signalMultiplicityPattern,is as signals2DToZ,hH as signalsJoin,vH as signalsToFID,jH as signalsToRanges,Ve as signalsToXY,es as simulate1D,or as solventSuppression,Ce as splitPatterns,ID as translateMultiplet,Ho as updateIntegralsRelativeValues,b8 as updatePeaksRelativeValues,vo as updateRanges,So as updateRangesRelativeValues,zH as xBackwardLinearPrediction,Wi as xForwardLinearPrediction,qH as xreimMultipletAnalysis,no as xreimTrim,te as xyAutoPeaksPicking,AO as xyAutoRangesPicking,Mi as xyBaselineCalculation,IO as xyCalculateDiffussionCoefficient,XO as xyCalculateT1,rS as xyGetPivot,ZO as xyKineticFirstOrder,$O as xyPeaksOptimization,sS as xyPeaksOptimizationByStages,ja as xyzAutoPhaseCorrection,nl as xyzAutoSignalsPicking,FS as xyzAutoZonesPicking,yn as xyzPhaseCorrection,kS as xyzZoneIntegration,Ft as xyzZonesIntegration};