npm - nmr-processing - Versions diffs - 22.24.5 → 22.24.7 - Mend

nmr-processing 22.24.5 → 22.24.7

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

package/dist/nmr-processing.js CHANGED Viewed

@@ -1,2 +1,2 @@
-var yl=Object.defineProperty;var qe=(e,n)=>{for(var t in n)yl(e,t,{get:n[t],enumerable:!0})};export*from"gyromagnetic-ratio";import{xEnsureFloat64 as bl}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 bl(s)}import{xDivide as hl,xMaxValue as Dl}from"ml-spectra-processing";function jn(e,n){let t=new Float64Array(n);for(let s=0;s<n;s++)t[s]=e(s);return t}function Mn(e,n){let{dw:t}=n,{lineBroadening:s}=e,i=-s*Math.PI*t;return o=>Math.exp(i*o)}function kn(e,n){let{dw:t,length:s}=n,{lineBroadening:i,lineBroadeningCenter:o}=e;if(o>1||o<0)throw new Error("The lineBroadeningCenter of gaussian shape should be inside of the window function: 0 - 1");let a=Math.PI*i*t,r=o*(s-1);return m=>Math.exp(-1*((r-m)*a)**2)}function An(e,n){return Nt({exponent:1,...e},n)}function 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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 Xn=Ln("proton","https://nmr-prediction.service.zakodium.com/v1/predict/proton"),qn=Ln("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 Yn(e,n={}){let{predictor:t=qn,predictorOptions:s={},cache:i}=n;return e.molecule.getAllAtoms()===0?{nucleus:"13C",joinedSignals:[],signals:[],ranges:[]}:Ye(e,t,{cache:i,predictorOptions:s})}async function Wn(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 Zn(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 Vn(e,n={}){let{predictor:t=Xn,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 Nl={cosy:{predictor:Bn,required:["H"],message:"Proton prediction is missing so COSY could not be generated."},hsqc:{predictor:Zn,required:["H","C"],message:"Carbon and / or proton prediction is missing so HSQC could not be generated."},hmbc:{predictor:Wn,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 Rl(e),a=wt("H",i)?await Vn(o,{...i?.H}):void 0,r=wt("C",i)?await Yn(o,i?.C):void 0,m={},l=o.diaIDs,c={};Un(a,l)&&(c.H=a,"H"in i&&(m.proton=a)),Un(r,l)&&(c.C=r,"C"in i&&(m.carbon=r));let f=["cosy","hsqc","hmbc"].filter(d=>d in i).map(async d=>{let{predictor:p,required:C,message:y}=Nl[d];if(C.every(b=>b in c)){let b=await p(o,{predictions:c,...i[d],joinDistance:s});return{key:d,result:b}}else t&&t.warn(y);return{key:d,result:void 0}}),g=await Promise.all(f);for(let{key:d,result:p}of g)p&&(m[d]=p);return{diaIDs:o.diaIDs,hoses:o.hoseCodes,distanceMatrix:o.distanceMatrix,moleculeWithHydrogens:o.moleculeWithH,groupedDiaIDs:o.getGroupedDiastereotopicAtomIDs()||[],molfile:o.toMolfile(),molfileWithH:o.toMolfileWithH(),spectra:m}}function Un(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 im,xRescale as om,xSequentialFillFromTo as am}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:m}=wl(o,a,t+e.length);m.length>0&&n.push(...m),n[s].js=r,n[s].atoms=a}return n.sort((s,i)=>s.delta-i.delta),n}function wl(e,n,t){let s=[];return{newCouplings:e.reduce((o,a)=>{let{atoms:r=[],multiplicity:m,coupling:l}=a;if(r.length===0&&l&&m){let c=[],u=q[m];for(let f=0;f<u;f++)t++,c.push({coupling:l,multiplicity:"d",atoms:[t]}),s.push(Tl(l,[t],n));o.push(...c)}else o.push(a);return o},[]),tempSignals:s}}function Tl(e,n,t){return{delta:1e5,atoms:n,js:[{coupling:e,atoms:t}]}}import{Matrix as zl}from"ml-matrix";import{Matrix as It}from"ml-matrix";import{simpleClustering as Il}from"ml-simple-clustering";function Y(e){let{couplingConstants:n,connectivity:t}=e,s=It.checkMatrix(n),i=t?It.checkMatrix(t):El(s),{levels:o=Array.from({length:i.rows},()=>2),clusters:a=Il(i.to2DArray(),{out:"indexes"})}=e;return{...e,levels:o,clusters:a,connectivity:i,couplingConstants:s}}function El(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 Bl(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){Bl(e);let n=e.length,t=[],s=zl.zeros(n,n),i={};for(let o=0;o<n;o++){t.push(e[o].delta);let a=e[o].atoms[0];i[a]=o}for(let o=0;o<n;o++){let{atoms:a,js:r}=e[o],m=a[0];for(let l of r){let{coupling:c,atoms:u}=l,f=u[0];s.set(i[m],i[f],c),s.set(i[f],i[m],c)}}return Y({couplingConstants:s,chemicalShifts:t})}import{generateSpectrum as Ql}from"spectrum-generator";import Yl from"binary-search";import{Matrix as Wl}from"ml-matrix";import{SparseMatrix as We}from"ml-sparse-matrix";import{EVD as Ll,Matrix as Et}from"ml-matrix";function Gn(e,n){let t=[];for(let r=0;r<n;r++){let m=Xl(r);(t[m]??=[]).push(r)}let s=Et.zeros(n,n),i=new Float64Array(n),o=[],a=0;for(let r=0;r<t.length;r++){let m=t[r];if(!m)continue;let l=m.length;if(o[r]={states:m,firstColumn:a,size:l},l===1){let d=m[0];s.set(d,a,1),i[a]=e.get(d,d),a++;continue}let c=new Et(l,l);for(let d=0;d<l;d++)for(let p=0;p<l;p++)c.set(d,p,e.get(m[d],m[p]));let u=new Ll(c,{assumeSymmetric:!0}),f=u.eigenvectorMatrix,g=u.realEigenvalues;for(let d=0;d<l;d++){for(let p=0;p<l;p++)s.set(m[p],a,f.get(p,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 m=r.size,l=a.size,c=r.states,u=r.firstColumn,f=a.firstColumn,g=new Float64Array(m*m),d=new Float64Array(m*l);for(let C=0;C<m;C++){let y=c[C],b=C*l;for(let D=0;D<l;D++)d[b+D]=t.get(y,f+D);for(let D=0;D<m;D++)g[D*m+C]=e.get(y,u+D)}let p=new Float64Array(m);for(let C=0;C<l;C++){for(let y=0;y<m;y++)p[y]=d[y*l+C];for(let y=0;y<m;y++){let b=y*m,D=0;for(let h=0;h<m;h++)D+=g[b+h]*p[h];D!==0&&i.set(u+y,f+C,D)}}}return i}function Xl(e){let n=0;for(;e;)e&=e-1,n++;return n}import{SparseMatrix as ql}from"ml-sparse-matrix";function Jn(e,n){let t=2*e*n,s=new ql(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 l=0;l<a.length;l++)a[l]=a[l]*i;let r=o.levels,m=[];for(let l of o.clusters){let c=l.map(C=>C<0?-C-1:C),u=1,f=0,g=[],d=[];if(l.length>s){let C=0;for(;l[C++]<0;);C=l[C-1],g.push(-a[C]);for(let y=0;y<l.length;y++)if(l[y]<0){let b=o.couplingConstants.get(C,c[y])/2,D=g.length;for(let h=0;h<D;h++)g.push(g[h]+b),g[h]-=b}g.sort((y,b)=>y-b),f=g.length,u=1;for(let y=0;y<f;y++)d.push(1)}else{let C=Vl(a,o.couplingConstants,r,o.connectivity,c),y=C.rows,{V:b,diagB:D,blocks:h}=Gn(C,y),S=new We(y,y),P=l.length;u=0;for(let F=0;F<P;F++){let j={rows:2**F},k={rows:2**(P-F-1)},M=Jn(j.rows,k.rows);l[F]>=0?(S.add(M.mul(l[F]+1)),u++):S.add(M.mul(l[F]))}let O=Wl.zeros(y,y);S.forEachNonZero((F,j,k)=>{if(k>0)for(let M=0;M<b.columns;M++){let A=b.get(j,M);A!==0&&O.set(F,M,O.get(F,M)+A)}return k});let x=O.clone();S.forEachNonZero((F,j,k)=>{if(k<0)for(let M=0;M<b.columns;M++){let A=b.get(j,M);A!==0&&x.set(F,M,x.get(F,M)+A)}return k}),O=zt(b,h,O,y);let H=new We(O.to2DArray(),{threshold:Bt});x=zt(b,h,x,y);let v=new We(x.to2DArray(),{threshold:Bt});v.forEachNonZero((F,j,k)=>k),Zl(v,Bt),v.forEachNonZero((F,j,k)=>{let M=H.get(F,j);M=Math.min(Math.abs(M),Math.abs(k)),M*=M,f+=M;let A=D[F]-D[j],R=Yl(g,A,(N,Z)=>N-Z);return R<0?(g.splice(-1-R,0,A),d.splice(-1-R,0,M)):d[R]+=M,k})}let p=g.length;if(p>0){u/=f;let C=t/64,y=g[0],b=d[0],D=1;for(let h=1;h<p;h++)Math.abs(g[h]-y/D)<C?(b+=d[h],y+=g[h],D++):(m.push({x:-y/D/i,y:b*u}),y=g[h],b=d[h],D=1);m.push({x:-y/D/i,y:b*u})}}return m.filter(l=>l.x<1e3)}function Zl(e,n){e.forEachNonZero((t,s,i)=>Math.abs(i)<=n?0:i)}function Vl(e,n,t,s,i){let o=i.length,a=1;for(let C of i)a*=t[C];let r=new Array(o),m=new Array(o);for(let C=0;C<o;C++)r[C]=1<<o-1-C,m[C]=e[i[C]]*.5;let l=[],c=[],u=[],f=[],g=[];for(let C=0;C<o;C++){let y=i[C];for(let b=C+1;b<o;b++){let D=i[b];if(s.get(y,D)===1){let h=n.get(y,D);l.push(r[C]),c.push(r[b]),u.push(r[C]|r[b]),f.push(h*.25),g.push(h*.5)}}}let d=l.length,p=new We(a,a,{initialCapacity:a*(d+1)});for(let C=0;C<a;C++){let y=0;for(let b=0;b<o;b++)y+=(C&r[b])===0?m[b]:-m[b];for(let b=0;b<d;b++)(C&l[b])===0==((C&c[b])===0)?y+=f[b]:(y-=f[b],p.set(C,C^u[b],g[b]));y!==0&&p.set(C,C,y)}return p}import Jl from"binary-search";import{EVD as $l,Matrix as _l}from"ml-matrix";import{SparseMatrix as W}from"ml-sparse-matrix";import{SparseMatrix as Ul}from"ml-sparse-matrix";function _n(e){let n=(e-1)/2,t=[],s=[];for(let l=0;l<e;l++)t.push(e-1-l-n),s.push(Math.sqrt(n*(n+1)-t[l]*(t[l]+1)));let i=Lt(s,1,e,e);for(let l=0;l<e;l++)s[l]=Math.sqrt(n*(n+1)-t[l]*(t[l]-1));let o=Lt(s,-1,e,e),a=i.clone().add(o).mul(.5),r=o.clone().mul(-1).add(i).mul(-.5),m=Lt(t,0,e,e);return{x:a,y:r,z:m,m:o,p:i}}function Lt(e,n,t,s){let i=new Ul(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 Gl=_n(2);function Re(e){return e===2?Gl:_n(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 l=0;l<a.length;l++)a[l]=a[l]*i;let r=o.levels,m=[];for(let l of o.clusters){let c=l.map(C=>C<0?-C-1:C),u=1,f=0,g=[],d=[];if(l.length>s){let C=0;for(;l[C++]<0;);C=l[C-1],g.push(-a[C]);for(let y=0;y<l.length;y++)if(l[y]<0){let b=o.couplingConstants.get(C,c[y])/2,D=g.length;for(let h=0;h<D;h++)g.push(g[h]+b),g[h]-=b}g.sort((y,b)=>y-b),f=g.length,u=1;for(let y=0;y<f;y++)d.push(1)}else{let C=Kl(a,o.couplingConstants,r,o.connectivity,c),y=C.rows,b=new $l(C),D=b.eigenvectorMatrix,h=b.realEigenvalues,S=new W(y,y),P=l.length;u=0;for(let F=0;F<P;F++){let j=Re(r[c[F]]),k=1;for(let N=0;N<F;N++)k*=r[c[N]];let M=W.eye(k);k=1;for(let N=F+1;N<P;N++)k*=r[c[N]];let A=W.eye(k),R=M.kroneckerProduct(j.m).kroneckerProduct(A);l[F]>=0?(S.add(R.mul(l[F]+1)),u++):S.add(R.mul(l[F]))}let O=_l.zeros(y,y);S.forEachNonZero((F,j,k)=>{if(k>0)for(let M=0;M<D.columns;M++){let A=D.get(j,M);A!==0&&O.set(F,M,O.get(F,M)+A)}return k});let x=O.clone();S.forEachNonZero((F,j,k)=>{if(k<0)for(let M=0;M<D.columns;M++){let A=D.get(j,M);A!==0&&x.set(F,M,x.get(F,M)+A)}return k}),O=D.transposeMultiply(O);let H=new W(O.to2DArray(),{threshold:Ze});Kn(H,Ze),x=D.transposeMultiply(x);let v=new W(x.to2DArray(),{threshold:Ze});v.forEachNonZero((F,j,k)=>k),Kn(v,Ze),v.forEachNonZero((F,j,k)=>{let M=O.get(F,j);M=Math.min(Math.abs(M),Math.abs(k)),M*=M,f+=M;let A=h[F]-h[j],R=Jl(g,A,(N,Z)=>N-Z);return R<0?(g.splice(-1-R,0,A),d.splice(-1-R,0,M)):d[R]+=M,k})}let p=g.length;if(p>0){u/=f;let C=t/64,y=g[0],b=d[0],D=1;for(let h=1;h<p;h++)Math.abs(g[h]-y/D)<C?(b+=d[h],y+=g[h],D++):(m.push({x:-y/D/i,y:b*u}),y=g[h],b=d[h],D=1);m.push({x:-y/D/i,y:b*u})}}return m.filter(l=>l.x<1e3)}function Kn(e,n){e.forEachNonZero((t,s,i)=>Math.abs(i)<=n?0:i)}function Kl(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 m=i[r],l=Re(t[m]),c=1;for(let p=0;p<r;p++)c*=t[i[p]];let u=W.eye(c);c=1;for(let p=r+1;p<i.length;p++)c*=t[i[p]];let f=W.eye(c),g=e[m],d=u.kroneckerProduct(l.z).kroneckerProduct(f);a.add(d.mul(g));for(let p=0;p<i.length;p++){let C=i[p];if(s.get(m,C)===1){let y=Re(t[C]),b=1;for(let P=0;P<p;P++)b*=t[i[P]];let D=W.eye(b);b=1;for(let P=p+1;P<i.length;P++)b*=t[i[P]];let h=W.eye(b),S=u.kroneckerProduct(l.x).kroneckerProduct(f).mmul(D.kroneckerProduct(y.x).kroneckerProduct(h));S.add(u.kroneckerProduct(l.y).kroneckerProduct(f).mul(-1).mmul(D.kroneckerProduct(y.y).kroneckerProduct(h))),S.add(u.kroneckerProduct(l.z).kroneckerProduct(f).mmul(D.kroneckerProduct(y.z).kroneckerProduct(h))),a.add(S.mul(n.get(m,C)/2))}}}return a}function Qn(e,n={}){let t=Y(e),{lineWidth:s=1,frequency:i=400,from:o=0,to:a=10,nbPoints:r=16*1024,noise:m,baseline:l,shape:c={kind:"gaussian"},isProton:u=t.levels.every(g=>g===2)}=n,f=u?$n(t,n):J(t,n);return Ql(f,{generator:{from:o,to:a,nbPoints:r},peakOptions:{shape:c,width:s/i},noise:m,baseline:l})}import{agnes as em}from"ml-hclust";import{Matrix as tm}from"ml-matrix";function $(e,n={}){let t=Y(e),{chemicalShifts:s,couplingConstants:i,connectivity:o}=t,{frequency:a=400,maxClusterSize:r=9}=n,m=nm(s,i,a),l=em(m,{method:"single",isDistanceMatrix:!0}),c=[],u=s.length;Xt(l,c,{maxClusterSize:r,force:!1,nSpins:u,connectivity:o});let f=sm(c,r),g=f.length,d=[];for(let p=0;p<g;p++){let C=[];for(let y=0;y<u;y++){let b=f[p][y];b!==0&&C.push(b<0?-(y+1):y)}d.push(C)}return d}function Xt(e,n,t){let{maxClusterSize:s,force:i,nSpins:o,connectivity:a}=t;if(!i&&e.size<=s)n.push(es(e.indices(),o));else for(let r of e.children)if(r.size<=s){let m=es(r.indices(),o),l=0;for(let c=0;c<o;c++)if(m[c]===1){for(let u=0;u<o;u++)a.get(c,u)===1&&m[u]===0&&(m[u]=-1,l++);l++}l<=s?n.push(m):r.index<0?Xt(r,n,{maxClusterSize:s,force:!0,nSpins:o,connectivity:a}):(m[r.index]=2,n.push(m))}else Xt(r,n,{maxClusterSize:s,force:!1,nSpins:o,connectivity:a})}function nm(e,n,t){let s=n.rows,i=n.columns,o=tm.zeros(s,s);for(let a=0;a<s;a++)for(let r=a;r<i;r++){let m=n.get(a,r);if(e[a]-e[r]!==0){let l=1-Math.abs(m/((e[a]-e[r])*t));o.set(a,r,l),o.set(r,a,l)}else a===r||m!==0||(o.set(a,r,1),o.set(r,a,1))}return o.to2DArray()}function sm(e,n){for(let t=e.length-1;t>=0;t--){let s=e[t],i=s.length,o=0;for(;o<i&&s[o++]!==-1;);if(!(o>=i))for(let a=e.length-1;a>=t+1;a--){let r=e[a],m=0,l=0;for(let c=0;c<i;c++)s[c]*r[c]===-1&&l++,(s[c]!==0||r[c]!==0)&&m++;if(l>0&&m<=n){for(let c=0;c<i;c++)r[c]===1?s[c]=1:r[c]===-1&&s[c]!==1&&(s[c]=-1);e.splice(a,1)}}}return e}function es(e,n){let t=new Int16Array(n);for(let s of e)t[s]=1;return t}function rm(e){for(let n of e){if(!n.js)throw new Error("There is not js");if(!n.atoms)throw new Error("There is not atoms");for(let t of n.js)if(!t.atoms)throw new Error("There is not atoms")}}function Ve(e,n={}){let t=ue(e);rm(t);let{frequency:s=400,shape:i={kind:"gaussian"},from:o=0,to:a=10,lineWidth:r=1,nbPoints:m=16*1024,maxValue:l=1e8,maxClusterSize:c=9,...u}=n;if(t.length===0)return{x:am({from:o,to:a,size:m}),y:new Float64Array(m)};let f=G(t);f.clusters=$(f,{frequency:s,maxClusterSize:c});let g=Qn(f,{frequency:s,from:o,to:a,nbPoints:m,lineWidth:r,shape:i,maxClusterSize:c,...u});return l&&im(g.y)===0&&(g.y=om(g.y,{max:l})),g}import{getGyromagneticRatio as ts}from"gyromagnetic-ratio";function Ne(e,n){let{nucleus:t,frequency:s}=n,i=ts(e),o=ts(t);if(!o||!i)throw new Error(`${e} or ${t} is not supported`);return s*i/o}var nC=Ne;function ns(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(lm(r,{nbPoints:t,lineWidth:s,...n[a],experiment:a,frequency:i}))}return o}function lm(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 mm}from"ml-spectra-processing";import{generateSpectrum2D as cm}from"spectrum-generator";function se(e){return typeof e!="object"?{x:e,y:e}:{...e}}function ss(e,n={}){let{from:t=-1,to:s=12,nbPoints:i=512,factor:o=3}=n,{width:a=.02}=n,r={x:[],y:[],z:[]};for(let c of e)r.x.push(c.x.delta),r.y.push(c.y.delta),r.z.push(1e6);let{z:m,...l}=cm(um(r),{generator:{from:se(t),to:se(s),nbPoints:se(i)},peaks:{width:se(a),factor:o}});return{z:m.map(mm),...l}}function um(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 is(e,n){let t=Ne(e[1],{nucleus:e[0],frequency:n});return[n,t]}function as(e,n){let t=[];for(let s in e){if(!gm(s)||!e[s])continue;let i=e[s];t.push(fm(i,{experiment:s,...n}))}return t}function fm(e,n){let{signals:t,zones:s,nuclei:i}=e,{experiment:o,frequency:a,width:r=dm(i),nbPoints:m,fromTo:l}=n,c=is(i,a),u=l[os(i[0])],f=l[os(i[1])],g=pm(r,c),d=ss(t,{from:{x:u.from,y:f.from},to:{x:u.to,y:f.to},nbPoints:m,factor:3,width:g}),p=c.join(",");return{data:{rr:{...d,noise:.01}},info:{nucleus:i,originFrequency:p,baseFrequency:p,pulseSequence:o,experiment:"2d"},zones:{values:s}}}function gm(e){return["cosy","hsqc","hmbc"].includes(e)}function dm(e){return{x:8,y:e[0]===e[1]?8:24}}function pm(e,n){let t=se(e);return{x:t.x/n[0],y:t.y/n[1]}}function os(e){return e.includes("H")?"proton":"carbon"}async function xC(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:m}=s,l={proton:{from:-1,to:12},carbon:{from:-10,to:220},nbPoints:65536,lineWidth:1,...r},c={frequency:a,fromTo:{proton:l.proton,carbon:l.carbon},nbPoints:{x:1024,y:1024},...m},u=ns(o,{frequency:a,...l}),f=as(o,c);return{spectra:[...u,...f],molecules:[{molfile:e.toMolfile()}]}}import{TreeSet as hm}from"ml-tree-set";function rs(e){let{restrictionByCS:n,predictions:t,targets:s,useIntegrationRestriction:i}=e,{tolerance:o,chemicalShiftRestriction:a}=n,r=Math.abs(o),m={};for(let l in t){let c=t[l];if(c.error&&(c.error=Math.abs(c.error)),m[l]=[],s)for(let u in s){let f=s[u];if(i&&f.integration>0?c.nbAtoms-f.integration<1:!0)if(!a||c.delta===void 0)m[l].push(u);else{let d=r;c.error&&(d=Math.max(d,c.error));let p=f.signals&&f.signals.length>0?f.signals[0].delta:(f.to+f.from)/2;Math.abs(c.delta-p-r)<4*r&&m[l].push(u)}}m[l].push("*")}return m}function ls(e,n){let{useIntegrationRestriction:t,diaIDPeerPossibleAssignment:s,nbAllowedUnAssigned:i,restrictionByCS:o,predictions:a,targets:r}=n,{useChemicalShiftScore:m}=o,l=0,c=e.length,u={},f=[];for(let C=0;C<e.length;C++){let y=e[C];y&&y!=="*"&&(f.push(C),u[y]||(u[y]=[]),u[y].push(s[C])),y==="*"&&l++}if(l>i)return 0;let g=Object.keys(u);if(g.length===0)return 0;if(t)for(let C of g){let y=u[C],b=0;for(let h of y){let S=a[h];b+=S.allHydrogens}let{integration:D}=r[C];if(b-D>=.5)return 0}let d=m?Cm(e,n):1,p=l/c;return d-p}function Cm(e,n){let{tolerance:t}=n.restrictionByCS,{diaIDPeerPossibleAssignment:s,predictions:i,targets:o}=n,a=0,r=0;for(let m=0;m<e.length;m++){let l=e[m];if(l&&l!=="*"){r++;let c=s[m],u=i[c],f=o[l],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,p=Math.abs(u.delta-d);p<g?a+=1:(p=Math.abs(p-g),a+=-.25/g*p+1)}}}return r>0&&(a/=r),a}function qt(e,n,t,s){let{nSources:i,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:m,targets:l,predictions:c,lowerBoundScore:u,nbAllowedUnAssigned:f,possibleAssignmentMap:g,useIntegrationRestriction:d,diaIDPeerPossibleAssignment:p}=e;if(Date.now()-r>a)return;let C=p[n],y=g[C];for(let b of y){t[n]=b;let D=ls(t,{useIntegrationRestriction:d,diaIDPeerPossibleAssignment:p,nbAllowedUnAssigned:f,restrictionByCS:o,predictions:c,targets:l});if(D===0){b==="*"&&(t[n]=null);continue}n===i-1&&D>=u?ym(s,{predictions:c,partial:t,score:D,maxSolutions:m}):n<i-1&&qt({nSources:i,restrictionByCS:o,timeout:a,timeStart:r,maxSolutions:m,targets:l,predictions:c,lowerBoundScore:u,nbAllowedUnAssigned:f,possibleAssignmentMap:g,useIntegrationRestriction:d,diaIDPeerPossibleAssignment:p},n+1,structuredClone(t),s)}}function ym(e,n){let{score:t,maxSolutions:s,partial:i,predictions:o}=n;e.nSolutions++;let a={assignment:structuredClone(i),score:t/bm(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 bm(e,n){let t=Object.keys(n).length,s=new Set(e),i=t-s.size;return i>0?2*i:1}var Dm=(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:m}=e,{tolerance:l=1,useChemicalShiftScore:c=!1,chemicalShiftRestriction:u=!0}=n,f=m.length,g={};for(let h of m){let S=h.diaIDs[0],P=h.atoms[0];g[S]={...h,diaIDIndex:P,allHydrogens:h.nbAtoms}}let d=rs({restrictionByCS:{tolerance:l,useChemicalShiftScore:c,chemicalShiftRestriction:u},useIntegrationRestriction:t,predictions:g,targets:r}),p=Object.keys(d),C=new Array(f).fill(null),y={solutions:new hm(Dm),nSolutions:0},b=Date.now();qt({nSources:f,restrictionByCS:{tolerance:l,useChemicalShiftScore:c,chemicalShiftRestriction:u},timeout:s,timeStart:b,targets:r,predictions:g,maxSolutions:a,lowerBoundScore:i,nbAllowedUnAssigned:o,possibleAssignmentMap:d,diaIDPeerPossibleAssignment:p,useIntegrationRestriction:t},0,C,y);let D=[];for(let h of y.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 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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 jy(e,n={}){let{restrictionByCS:t={},justAssign:s,minScore:i=.01,maxSolutions:o=10,nbAllowedUnAssigned:a,timeout:r=6e3,predictionOptions:m={},predictions:l={},correlation:c={}}=n,{tolerance: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(),Gm(d);let p=Us(e.spectra),{targets:C,correlations:y}=$s(p,c),{assignmentOrder:b}=Qt(y,s);return await Zs({restrictionByCS:{tolerance:u,useChemicalShiftScore:f,chemicalShiftRestriction:g},spectra:p,molecule:d,timeout:r,minScore:i,maxSolutions:o,assignmentOrder:b,nbAllowedUnAssigned:a,correlations:y,targets:C,predictionOptions:m,predictions:l})}var Jm={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 $m(e){return typeof e=="string"&&Jm[e]!==void 0}function ae(e){return e===void 0?"signal":$m(e)?e:"unspecified"}var et=new Set(["signal"]);var _s=ne.toSorted((e,n)=>e.multiplicity===null&&n.multiplicity===null?0:e.multiplicity===null?1:n.multiplicity===null?-1:e.multiplicity-n.multiplicity),en=_s.map(e=>e.value),tt=_s.map(e=>e.acs||e.value);import{Molecule as _m}from"openchemlib";import{TopicMolecule as Km}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 Ks(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 Qs(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 ti(e,n){let t=[],s=tn(n),i=n[0].nucleusType.atomicNumber;for(let o of e){let a=tn(o.from),r=ei(s,a),l=o[r?"to":"from"],c=r?a:tn(o.to),{nucleusType:{atomicNumber:u},idCode:f}=l[0];!ei(s,c)||u!==i||t.push({coupling:o.value,atoms:l.map(g=>g.atom),diaIDs:[f]})}return t}function ei(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 ni(e,n,t){let s=new Set,i=[];for(let o of e){let{name:a}=o,r=n[a],{idCode:m}=t[r];if(!r)throw new Error("atom mapping does not exists");s.add(m),i.push(r)}return{diaIDs:Array.from(s),atoms:i}}function si(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 ii(e){let n=[];for(let t of e){let s=si(t.js);for(let i of t.atoms){let o={...t,atoms:[i],nbAtoms:1,js:s};n.push(o)}}return n}function oi(e,n){let{atomicNumber:t=1,atomMap:s,molfile:i}=n,o=[],a=_m.fromMolfile(i),m=new Km(a).diaIDsAndInfo,l=Ks(e.couplings,m,s),c=Qs(e.shifts,m,s);for(let u of c){let{atoms:f,value:g}=u;if(!f.some(p=>p.nucleusType.atomicNumber===t))continue;let d={delta:g,nbAtoms:f.length,...ni(f,s,m),js:ti(l,f)};o.push(d)}return ii(o)}function ai(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:lc(e.sst),analysisType:e.at,inchiKey:e.ik,populations:Qm(e.p),lineShapes:rc(e.l),shiftGroups:oc(e.sg),shifts:ec(e.s),couplingGroups:ac(e.cg),couplings:tc(e.c),atoms:nc(e.a),bonds:sc(e.b)}}function Qm(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 ec(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 tc(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 nc(e){let n=[];for(let t of e)n.push({id:t.id,parentID:t.pid,name:t.n,remarks:t.r,nucleusType:mc(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 sc(e){let n=[];for(let t of e)n.push({id:t.id,bondType:ic(t.b),stereochemistryFlags:t.rs,spinSystemFlags:t.sf,atoms:t.a});return n}function ic(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 oc(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 ac(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 rc(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 lc(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 mc(e){return{atomicNumber:(e&65024)>>9,isotope:e&511}}function ri(e,n){let{logger:t}=n;t.debug("Parsing CT json results");let s=ai(e),i=cc(s),o=uc(s);return{...s,shifts:i,couplings:o}}function cc(e){let n=e.shifts,t=fc(e),s=li(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 uc(e){let n=e.couplings,t=gc(e.couplingGroups),s=li(e),i=[];for(let o of n){let a=t[o.couplingGroup];if(!a)throw new Error(`Coupling group ${o.couplingGroup} not found`);let r=s[o.shifts.from];if(!r)throw new Error(`Atom not found: ${o.shifts.from}`);let m=s[o.shifts.to];if(!m)throw new Error(`Atom not found: ${o.shifts.to}`);i.push({from:r,to:m,value:a.coupling.value})}return i}function li(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 fc(e){let n={};for(let t of e.shiftGroups)n[t.id]=t;return n}function gc(e){let n={};for(let t of e)n[t.id]=t;return n}function mi(e){let n={};for(let t of e)n[t.name]=t.ordinal;return n}function i3(e,n,t){let s=ri(e,{logger:console}),i=mi(s.atoms),o=oi(s,{atomMap:i,molfile:n,...t});return{...s,signals:o}}var a3=[{names:["acetic 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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 hc={updateXDomain:!0,updateYDomain:!1},Dc={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 xc(e,n){if(!fi(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 fi(e){return!!(e.info.isComplex&&e.info.isFid)}function Hc(e,n){return{once:!0,reduce:n}}var gi={name:"apodization",label:"Apodization / Window functions",domainUpdateRules:hc,apply:xc,reduce:Hc,isApplicable:fi};import{xSequentialFillFromStep as Fc}from"ml-spectra-processing";import{xEnsureFloat64 as yi}from"ml-spectra-processing";import{EigenvalueDecomposition as Oc,Matrix 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c=0,u=0;for(let f=0;f<o;f++){let g=t[i+f],d=s[i+f],p=t[i+l+f],C=s[i+l+f];c+=g*p+d*C,u+=g*C-d*p}m.re[0][l]=c,m.im[0][l]=u,m.re[l][0]=c,m.im[l][0]=-u}for(let l=1;l<r;l++){let c=m.re[l-1],u=m.im[l-1],f=i+l-1,g=f+o,d=t[f],p=s[f],C=t[g],y=s[g];for(let b=l;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+p*P)+(C*O+y*x),v=u[b-1]-(d*P-p*S)+(C*x-y*O);m.re[l][b]=H,m.im[l][b]=v,m.re[b][l]=H,m.im[b][l]=-v}}return m}function ye(e,n){let t=yi(e.re),s=yi(e.im),{nbCoefficients:i,nbPoints:o,nbInputs:a=t.length/2}=n,r=Math.abs(o),m=o<0?r:0,l=2*Math.ceil((a+r+i)/2);if(t.length<l-m)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${t.length})`);let c=new Float64Array(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=Ci({re:t,im:s},{offset:r-m,nbRows:a,nbColumns:i}),g=f.re,d=f.im;for(let p=0;p<r;p++){let C=0,y=0,b=r-p;for(let D=0;D<i;D++){let h=b+D,S=h<r?c[h]:t[h-m],P=h<r?u[h]:s[h-m],O=g[D],x=d[D];C+=O*S-x*P,y+=O*P+x*S}c[b-1]=C,u[b-1]=y}return{re:c,im:u}}var jc={updateXDomain:!0,updateYDomain:!0};function Mc(e,n={}){if(!bi(e))throw new Error("Digital Filter is not applicable on this data");let{info:t,filters:s,data:i,data:{re:o,im:a}}=e,{lpNumberOfCoefficients:r=0,tdOff:m=0}=t,{nbCoefficients:l=r,nbPoints:c=m/2,nbInputs:u=Math.floor(o.length/2-l-c)}=n,{re:f,im:g}=ye({re:o,im:a},{nbCoefficients:l,nbInputs:u,nbPoints:c}),d=s.find(C=>C.name==="backwardLinearPrediction");d&&(d.value={nbCoefficients:l,nbPoints:c,nbInputs:u});let p=i.x;Object.assign(i,{re:f,im:g,x:c<0?Fc({from:0,size:f.length,step:p[1]-p[0]}):p})}function bi(e){return!!(e.info.isComplex&&e.info.isFid)}function kc(e,n){return{once:!0,reduce:n}}var hi={name:"backwardLinearPrediction",label:"Backward Linear Prediction Filter",domainUpdateRules:jc,apply:Mc,reduce:kc,isApplicable:bi};import{xEnsureFloat64 as nu}from"ml-spectra-processing";import Ac from"ml-airpls";import{xEnsureFloat64 as Rc,xFindClosestIndex as Nc}from"ml-spectra-processing";function Di(e,n){let{lambda:t=50,anchors:s=[],maxIterations:i,tolerance:o,autoDownsample:a=!0}=n,r=Array.from(new Float64Array(e.x.length));if(s.length>0)for(let l of s){let c=Nc(e.x,l);r[c]=1}let{baseline:m}=Ac(e.x,e.y,{maxIterations:i,lambda:t,tolerance:o,controlPoints:r,autoDownsample:a});return Rc(m)}import{CholeskyDecomposition as zc,Matrix as sn}from"ml-matrix";import{calculateAdaptiveWeights as Bc,xFindClosestIndex as Lc,xMultiply as Xc,xSequentialFillFromStep as qc}from"ml-spectra-processing";function xi(e,n,t){if(n===0)return 1;if(e===0||n>e)return 0;if(n>e-n&&(n=e-n),!t)return wc(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 wc(e,n){let t=1,s=e;for(let i=1;i<=n;i++)t*=s--,t/=i;return t}import{xyMedianYAtXs as Tc}from"ml-spectra-processing";function ee(e,n,t={}){let{windowSize:s=Math.max(1,Math.floor(e.y.length/100))}=t;return Tc(e,n,{windowSize:s})}import{Matrix as Ic}from"ml-matrix";function Hi(e){let n=e.rows,t=e.columns,s=new Ic(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 Ec}from"ml-spectra-processing";function Oi(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=Ec({nbRows:i,nbColumns:s});for(let a=0;a<s;a++)for(let r=0;r<i;r++){let m=0;for(let l=0;l<t;l++)m+=e.get(l,a)*n.get(l,r);o[r][a]=m}return o}function Si(e,n,t={}){let{maxIterations:s=100,tolerance:i=1e-6,factorStd:o=3,learningRate:a=.3,anchors:r,medianWindow:m}=t,{y:l}=e,{anchors:c,weights:u,controlPoints:f}=Vc(e,r,m),g=l.slice(),d=new Float64Array(l.length),p=0,C=1/0,{logger:y}=t,b=Math.max(1,l.length-1);for(let S=0;S<c.x.length;S++)c.x[S]/=b;let{binomialCoefficients:D,bernsteinMatrix:h}=Yc(l,n);for(;p<s&&C>i;){let S=Wc(c,{binomialCoefficients:D,degree:n,weights:u,logger:y});if(!S)return g;let O=Oi(h,S)[0];Bc(l,O,u,{controlPoints:f,learningRate:a,factorStd:o}),C=Zc(O,d,l.length),d.set(O),g=O,p++}return g}function Yc(e,n){let t=e.length,s=n,i=Math.max(1,t-1),o=new Float64Array(t);for(let m=0;m<t;m++)o[m]=m/i;let a=new Float64Array(s+1);for(let m=0;m<s+1;m++)a[m]=xi(s,m);let r=new sn(s+1,t);for(let m=0;m<t;m++)for(let l=0;l<=s;l++){let c=a[l]*o[m]**l*(1-o[m])**(s-l);r.set(l,m,c)}return{binomialCoefficients:a,bernsteinMatrix:r}}function Wc(e,n){let{degree:t,weights:s,binomialCoefficients:i,logger:o}=n;if(t<0)throw new Error("Degree must be non-negative.");let{x:a,y:r}=e;if(r.length===0)return;let m=r.length,l=t,c=new sn(l+1,m);for(let u=0;u<m;u++)for(let f=0;f<=l;f++){let g=i[f]*a[u]**f*(1-a[u])**(l-f);c.set(f,u,s[u]*g)}try{let u=new zc(Hi(c));if(!u.isPositiveDefinite())throw new Error("Matrix is 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p=ee(e,c,{windowSize:r});u=ot(p.y)}else c=ot(e.x),u=ot(e.y);let f=e.y.length,g=new Float64Array(f),d=c.length;for(let p=0;p<i;p++){let C=Gc(c,u),y=$c(C,e.x),b=0;for(let h=0;h<f;h++){let S=y[h]-g[h];b+=S*S}if(g=y,b=Math.sqrt(b/f),p>0&&b<o*m)break;let D=0;for(let h=0;h<d;h++){let S=Jc(C,c[h]);u[h]>S+l&&(u[h]=S,D++)}if(D===0&&p>0)break}return g}function Gc(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},(y,b)=>b).toSorted((y,b)=>e[y]-e[b]),i=s.map(y=>e[y]),o=s.map(y=>n[y]),a=t-1,r=new Float64Array(a);for(let y=0;y<a;y++)r[y]=i[y+1]-i[y];let m=new Float64Array(t);for(let y=1;y<a;y++)m[y]=3/r[y]*(o[y+1]-o[y])-3/r[y-1]*(o[y]-o[y-1]);let l=new Float64Array(t),c=new Float64Array(t),u=new Float64Array(t);l[0]=1;for(let y=1;y<a;y++)l[y]=2*(i[y+1]-i[y-1])-r[y-1]*c[y-1],c[y]=r[y]/l[y],u[y]=(m[y]-r[y-1]*u[y-1])/l[y];l[a]=1;let f=new Float64Array(t);for(let y=a-1;y>=0;y--)f[y]=u[y]-c[y]*f[y+1];let g=[],d=[],p=[],C=[];for(let y=0;y<a;y++)g.push(o[y]),d.push((o[y+1]-o[y])/r[y]-r[y]*(f[y+1]+2*f[y])/3),p.push(f[y]),C.push((f[y+1]-f[y])/(3*r[y]));return{xs:i,a:g,b:d,c:p,d:C}}function Jc(e,n){let{xs:t,a:s,b:i,c:o,d:a}=e,r=t.length-1,m=0,l=r-1;for(;m<l;){let f=m+l+1>>1;t[f]<=n?m=f:l=f-1}let c=Math.min(m,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,m=new Float64Array(n.length),l=0;for(let c=0;c<n.length;c++){let u=n[c];for(;l<r-1&&t[l+1]<=u;)l++;let f=u-t[l];m[c]=s[l]+f*(i[l]+f*(o[l]+f*a[l]))}return m}function _c(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 Kc}from"ml-regression-polynomial";import{xyEquallySpaced as Qc}from"ml-spectra-processing";function Pi({x:e,y:n},t){let{degree:s,anchors:i=[]}=t,o={x:structuredClone(i),y:[]};if(o.x.length<2){let r=Qc({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 Kc(o.x,o.y,s,{interceptAtZero:!1}).predict(e)}import{xFindClosestIndex as eu,xWhittakerSmoother as tu}from"ml-spectra-processing";function Fi(e,n={}){let{anchors:t=[],lambda:s=2e3,maxIterations:i=20,tolerance:o=.001,learningRate:a=.2}=n,r=new Float64Array(e.x.length);if(t.length>0)for(let l of t){let c=eu(e.x,l);r[c]=1}return tu(e.y,{lambda:s,maxIterations:i,learningRate:a,tolerance:o,controlPoints:r})}function ji({x:e,y:n},t){let{algorithm:s}=t;switch(s){case"airpls":return Di({x:e,y:n},t);case"polynomial":return Pi({x:e,y:n},t);case"whittaker":return Fi({x:e,y:n},t);case"bernstein":{let{degree:i}=t,o=Si({x:e,y:n},i,t);return nu(o)}case"cubic":return vi({x:e,y:n},t);default:throw new Error(`baselineCorrection: algorithm unknown: ${t.algorithm}`)}}var su={updateXDomain:!1,updateYDomain:!1};function iu(e,n){if(!Mi(e))throw new Error("Baseline correction not applicable on this data");let{x:t,re:s}=e.data,i=ji({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 Mi(e){return!e.info.isFid}function ou(e,n){return{once:!0,reduce:n}}var ki={name:"baselineCorrection",label:"Baseline correction",domainUpdateRules:su,apply:iu,reduce:ou,isApplicable:Mi};var au={updateXDomain:!0,updateYDomain:!0};function ru(e,n){if(!Ai(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,e.processingInfo.digitalFilterApplied=t}function Ai(e){return!!(e.info.isComplex&&e.info.isFid)}function lu(e,n){return{once:!0,reduce:n}}var 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yu}from"ml-spectra-processing";function Bi(e){let{x:n,re:t,im:s}=e.data,i=Cu(n.length),o=new Float64Array(i),a=new Float64Array(i);o.set(t.slice(0,i)),a.set(s.slice(0,i));let r=yu({from:n[0],size:i,step:n[1]-n[0]});e.data={...e.data,re:o,im:a,x:r}}var Hu={updateXDomain:!0,updateYDomain:!0};function Ou(e){if(!Xi(e))throw new Error("fft not applicable on this data");Fu(e);let{info:{aqMod:n}}=e;n===1&&Pu(e),bu(e.data.x.length)||Bi(e);let{data:t,info:s,processingInfo:i}=e;Object.assign(t,hu({re:t.re,im:s.reverse?xu(t.im,-1):t.im},{applyZeroShift:!0}));let o=i.digitalFilterApplied;if(typeof o=="number"){let a=Math.floor(o),r=(o-a)*Math.PI*2,m=a%2?180*E:0;Object.assign(t,Du(t,m,-r,{reverse:!0}))}t.x=vu(e),e.info={...s,isFid:!1,isFt:!0}}function Xi(e){return!!(e.info.isComplex&&e.info.isFid)}function Su(e,n){return{once:!0,reduce:n}}function vu(e){let n=e.info,t=Number(n.baseFrequency),s=Number(n.frequencyOffset),i=Number(n.spectralWidth),o=s/t,a=.5*i,r=e.data.x.length,m=o-a,l=i/(r-1),c=new 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tg}from"ml-spectra-processing";function Qo(e){let{data:n,info:t,meta:s={}}=e,{nuslist:i,NusTD:o}=s,a=t.acquisitionScheme?.toLowerCase(),r=n.re.z[0].length,m=tg(o[1]),l={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=Ko({nbRows:m,nbColumns:r,ArrayConstructor:Float64Array}),p=n.re.z.length/2;for(let C=0;C<p;C++){let y=c[C];d[y].set(g[2*C]),d[y+1].set(g[2*C+1])}l[f]=d}}else{let c=["re","im"];for(let u of c){let f=n[u].z,g=Ko({nbRows:m,nbColumns:r,ArrayConstructor:Float64Array}),d=n.re.z.length;for(let p=0;p<d;p++){let C=i[p];g[C].set(f[p])}l[u]=g}}e.data={re:{...n.re,z:l.re},im:{...n.im,z:l.im}}}var ng={updateXDomain:!0,updateYDomain:!0};function sg(e,n){if(!ta(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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t=Math.abs(e),s=Math.abs(n);return s>t?s+.4*t:t+.4*s}function oa(e){let n=[],t=[];for(let s=0;s<e.baseFrequency.length;s++){let i=e.baseFrequency[s],o=e.frequencyOffset[s],a=e.spectralWidth[s],r=o/i;n.push(r-a*.5),t.push(r+a*.5)}return{minX:n[0],maxX:t[0],minY:n[1],maxY:t[1]}}var ug={updateXDomain:!0,updateYDomain:!0};function fg(e,n){if(!aa(e))throw new Error("fft dimension 2 not applicable on this data");let t=e.data;if(t.re.z.length!==t.im.z.length||t.re.z[0].length!==t.im.z[0].length)throw new RangeError("real and imaginary data must have the same dimensionality");let s={re:t.re.z,im:t.im.z},{reverse:i=[!1,!1],acquisitionScheme:o}=e.info,a=ia({re:s.re,im:s.im},{reverse:i[1],acquisitionScheme:o,...n});e.data={...gg(a,e.info)},e.info={...e.info,isFt:!0}}function gg(e,n){let t={},{acquisitionScheme:s}=n,i=oa(n),o=a=>{for(let r of a){let m=e[r],{min:l,max:c}=cg(m);t[r]={z:m,maxZ:c,minZ:l,...i}}return t};return o(s==="notPhaseSensitive"?["rr","ir"]:["rr","ir","ri","ii"])}function 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o=0;o<n.length;o++){let a=n[o],r=t[o];for(let m=1;m<i;m++)a[m]*=2,r[m]*=2;for(let m=i+1;m<s;m++)a[m]=0,r[m]=0}return{re:n,im:t}}function ya(e){return Math.max(e*2,Math.min(e*4,1024))}function ba(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 xg(e){let n=0;for(let t=0;t<e.length;t++){let s=Math.abs(e[t]);s>n&&(n=s)}return n}function dn(e,n){let{nusLength:t,nusIndices:s}=n,i=Hg(t),o=e.re.z[0].length,a=ya(i),r={re:gt({nbRows:o,nbColumns:a}),im:gt({nbRows:o,nbColumns:a})},m={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=0;H<s.length;H++){let v=s[H];O[v]=e.re.z[v][P],x[v]=-e.im.z[v][P]}O[0]*=.5,x[0]*=.5}Og(r,{inPlace:!0});let l=Fg(r.re),{maxThreshold:c=.75,increaseFactor:u=7,percentToReachMax:f=1,threshold:g=.5,iterations:d=100,istMaxResolution:p=1}=n;ha(r,m,l,g);let C=c-g,y=Math.round(f*d),b=u/y,D=C/Math.tanh(u),h={maskFactors:ba(s,a),keptRe:new Float64Array(s.length),keptIm:new Float64Array(s.length),dirty:new Uint8Array(o).fill(1),rowMax:new Float64Array(o)};for(let P=0;P<=d;P++){pa(r,s,h);let O=Sg(h.rowMax);if(O<=p*l/100)break;ha(r,m,O,P>y?c:Math.tanh(P*b)*D+g,h.dirty,h.rowMax)}let S=Ca(m);for(let P=0;P<S.re.length;P++)S.re[P][0]/=.5,S.im[P][0]/=.5;return{re:{...e.re,z:vg(S.re,i)},im:{...e.im,z:Pg(S.im,i)}}}function ha(e,n,t,s,i,o){let a=t*s,r=e.re,m=n.re;for(let l=0;l<r.length;l++){if(o&&o[l]<=a){i&&(i[l]=0);continue}let c=r[l],u=m[l],f=!1;for(let g=0;g<c.length;g++){let d=c[g];if(d>a){let p=d-a;u[g]+=p,c[g]=a,f=!0}else if(d<-a){let p=d+a;u[g]+=p,c[g]=-a,f=!0}}i&&(i[l]=f?1:0)}}function Sg(e){let n=0;for(let t=0;t<e.length;t++){let s=e[t];s>n&&(n=s)}return n}function vg(e,n){let t=e.length,s=[];for(let i=0;i<n;i++){let o=new Float64Array(t);for(let a=0;a<t;a++)o[a]=e[a][i];s.push(o)}return s}function Pg(e,n){let t=e.length,s=[];for(let 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h=0;h<D;h++)l.im.push(xa(y.re.z[h]),xa(y.im.z[h]))}else{let f=dn(r,{nusIndices:o,nusLength:m});l.re=f.re.z,l.im=f.im.z}let c=Da(l.re),u=Da(l.im);e.data={re:{...r.re,z:l.re,minZ:c.min,maxZ:c.max},im:{...r.im,z:l.im,minZ:u.min,maxZ:u.max}}}function Ha(e){let{nuslist:n}=e.meta??{},{isComplex:t,isFtDimensionOne:s,isFt:i}=e.info;return!!(n.length>0&&t&&s&&!i)}function Ag(e,n){return{once:!0,reduce:n}}var Oa={name:"nusDimension2",label:"NUS Reconstruction",domainUpdateRules:Mg,apply:kg,reduce:Ag,isApplicable:Ha};import{Matrix as Ct,MatrixTransposeView as va,WrapperMatrix2D as Ng}from"ml-matrix";import{SparseMatrix as yt}from"ml-sparse-matrix";import{matrixCreateEmpty as wg,xMaxIndex as Tg}from"ml-spectra-processing";function Oe(e){if(["rr","ir","ri","ii"].some(n=>!(n in e)))throw new Error("four quadrants should has ir, ri and ii quadrants")}function dt(e){if(["rr","ri"].some(n=>!(n in e)))throw new Error("Two quadrants should has ri quadrant")}import{reimMatrixPhaseCorrection as 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t=xn(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=xn(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 xn(e,n){let{symRatio:t,iteration:s,jAxisKey:{jAxis:i,intensity:o}}=n,a=structuredClone(e),r,m,l,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 p=0,C=f.length-1,y=a.delta*a.observe,b=[(f[0].x+f[g-1].x)/2,1],D=Math.min(wr(Math.abs(y-b[0])),n.maxError),h=0;for(let x=0;x<g;x++)d[x]=!0,h+=f[x].intensity;for(;p<=C;){if(d[p]=!0,d[C]=!0,p===C)g>2&&Math.abs(f[p].x-y)>D&&(d[p]=!1);else if(r=Math.max(f[p].intensity,f[C].intensity),m=Math.min(f[p].intensity,f[C].intensity),c=r/m,c>t)f[p].intensity===m?(d[p]=!1,C++):(d[C]=!1,p--);else{let x=Math.abs(f[p].x-y),H=Math.abs(f[C].x-y);Math.abs(x-H)<D?(l=Math.min(f[p].intensity,f[C].intensity),u=Math.min(f[p].width,f[C].width),f[p].intensity=l,f[C].intensity=l,f[p].width=u,f[C].width=u,b=[b[0]+(f[C].x+f[p].x)/2,b[1]+1]):Math.max(x,H)===H?(d[C]=!1,p--):(d[p]=!1,C++)}if(p++,C--,s===1&&(y=Tr(f,d),Number.isNaN(y)))return a.symRank=0,a;D=wr(Math.abs(y-b[0]/b[1]))}for(let x=g-1;x>=0;x--)d[x]===!1&&f.splice(x,1);if(y=Tr(f),Number.isNaN(y))return a.symRank=0,a;a.delta=y/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-y),Math.abs(f[f.length-1-x].x-y)))/(3+Math.max(Math.abs(f[x].x-y),Math.abs(f[f.length-1-x].x-y)))*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 xn(a,{...n,maxError:Q0,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=y+x,f[f.length-1-H].x=y-x}return a.symRank=S,a}function wr(e){let n=e*2.5;return n<.75&&(n=.75),n>3&&(n=3),n}function lp(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 Tr(e,n=[]){let t=0,s=0,i;if(n.length>0)for(let o=0;o<e.length;o++)n[o]&&(i=Ir(e[o]),t+=i,s+=i*e[o].x);else for(let o of e)i=Ir(o),t+=i,s+=i*o.x;return s/t}function Ir(e){return Math.abs(e.intensity*e.width*1.57)}function mp(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:m=!1,integralType:l="sum",frequency:c=400,frequencyCluster:u=16,keepPeaks:f=!1,nucleus:g="1H",shape:d={kind:"gaussian"}}=t,p={solvent:s,integrationSum:o,integralType:l,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:C,solventSignals:y}=cp(e,n,p),b=le(e,C,p);if(r)for(let h=0;h<b.length;h++)Math.abs(b[h].integralData.value)<r&&b.splice(h,1);if(m){let h,S;for(let P=0;P<b.length;P++){b[P]=Er.compilePattern(b[P],{symRatio:i});let O=b[P];if(O.maskPattern&&O.multiplicity!=="m"&&O.multiplicity!==""){mp(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]);p.integrationSum=Math.abs(h);let v=le(e,H,p);for(let F of v)b.push(F)}}}Dt(b,o)}if(b.push(...y),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=Nr(D,c)),!f)for(let h of D)for(let S of h.signals||[])delete S.peaks;return D}function cp(e,n,t){let s=[],i=[];for(let c of n)["nmrSolvent","residualSolvent"].includes(c.kind||"")?s.push(c):i.push(c);if(s.length===0)return{peaks:i,solventSignals:[]};let{solvent:a,...r}=t,l=le(e,s,{...r,frequencyCluster:50}).map(c=>({...c,assignment:a}));return{peaks:i,solventSignals:l}}import{xMaxValue as up}from"ml-spectra-processing";var zr=[{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 fp(e,n){let{frequency:t,solventFeatures:s,tolerance:i=.1,minScore:o=.99}=n,{delta:a,js:r}=s.ranges[0].signals[0],m=bp(r[0],t),l=e.map(pp),c=dp(l,m,{delta:a,minScore:o,tolerance:i});if(c.length>0)for(let u of c[0].peaks){let f=l.findIndex(g=>g.id===u.id);l[f].kind="nmrSolvent"}return l}function Br(e,n){let{solvent:t="",logger:s,...i}=n,o=gp(t);return o?fp(e,{...i,solventFeatures:o}):(s&&s.error(`There is not support for solvent: ${t}`),e)}function gp(e){let n=e.toLocaleLowerCase();return n==="(cd3)2so"&&(n="dmso"),zr.find(s=>s.solvent===n)}function dp(e,n,t){let s=[],{delta:i,minScore:o=.7,tolerance:a=.1}=t,[r,m=r]=[n[0],n.at(-1)],l=i+r.x-1,c=i+m.x+1,u=e.filter(f=>f.x>=l&&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 p=[];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)}p.push(S)}let C=[];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)}C.push(S)}let y=yp([...p.toReversed(),[f],...C]);for(let b of y){let D=Cp(b,n,f);D>=o&&s.push({peaks:b,centerPeak:f,score:D})}}return s.toSorted((f,g)=>g.score-f.score)}function pp(e){return{id:crypto.randomUUID(),...e}}function Cp(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 m=0;m<a;m++){let l=Math.abs(i[m].x-o[m].x),c=Math.abs(i[m].y-o[m].y),u=Math.max(0,1-l),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 m=Math.abs(i[r].x-o[r].x),l=Math.abs(i[r].y-o[r].y),c=Math.max(0,1-m),u=Math.max(0,1-l/100);a+=(c+u)/2}return a/i.length}}function yp(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 bp(e,n){let{spin:t,nbCouplings:s,coupling:i}=e,o=hp(s,t),a=i/n,r=-(o.length-1)/2*a,m=[],l=up(o);for(let c=0;c<o.length;c++)m.push({y:o[c]/l*100,x:r+a*c});return m}function hp(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 Lr(e,n){let{impurities:t={},peakPicking:s,ranges:i={},identifyNMRSolvent:o=!0}=n,{frequency:a,shape:r}=s,{solvent:m}=t,l=te(e,s);return o&&(l=Br(l,{solvent:m,frequency:a,tolerance:1})),je(e,l,{shape:r,solvent:m,...{frequencyCluster:0,joinOverlapRanges:!1},...i})}function Xr(e,n){let{peakPicking:t,ranges:s={}}=n,i=te(e,t);return je(e,i,{shape:t.shape,...s})}var Dp={"\u2080":"0","\u2081":"1","\u2082":"2","\u2083":"3","\u2084":"4","\u2085":"5","\u2086":"6","\u2087":"7","\u2088":"8","\u2089":"9"};function Hn(e){return e.replaceAll(/[₀₁₂₃₄₅₆₇₈₉]/g,t=>Dp[t])}var Me={};for(let e of ui){let{names:n=[],ranges:t}=e,s=Hn(e.solvent).toLocaleLowerCase();Me[s]||(Me[s]={});let i=Me[s],o=n.map(Hn);for(let a of o){i[a]||(i[a]=[]);let r=i[a];for(let{signals:m=[]}of t)for(let l of m){let{delta:c,assignment:u="",js:f=[],multiplicity:g=""}=l;r.push({shift:c,proton:u,coupling:f.length>0?f[0].coupling:0,multiplicity:g})}}}var xp=["water"];function qr(e,n={}){let{error:t=.025,solvent:s,frequency:i=400}=n,o=structuredClone(e),a=Op(s);if(!a)return o;for(let r=o.length-1;r>=0;r--){let m=o[r];Hp({...m,width:m.width/i},a,t)&&(o[r].kind="impurity")}return o}function Hp(e,n,t){let s=t+e.width;for(let i of xp){let o=n[i];for(let a of o)if(Math.abs(a.shift-e.x)<s)return!0}return!1}function Op(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 Yr(e,n){let{impurities:t={},peakPicking:s,ranges:i={},identifyImpurities:o=!1}=n,{frequency:a,shape:r}=s,{solvent:m}=t,l=te(e,s);return o&&(l=qr(l,{...t,frequency:a})),je(e,l,{compile:!0,shape:r,solvent:m,...i})}function PO(e,n){let{from:t,to:s,sgOptions:i}=n.peakPicking,{fromIndex:o,toIndex:a}=Sp(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:vp(e,{fromIndex:o,toIndex:a}).x,multiplicity:"",js:[]}]}];let{ranges:m={}}=n,{nucleus:l=""}=m;switch(l){case"1H":return Yr(e,n);case"13C":return Lr(e,n);default:return Xr(e,n)}}import{BaseRegression as Pp}from"ml-regression-base";import{SimpleLinearRegression as Fp}from"ml-regression-simple-linear";import{xyCheck as jp}from"ml-spectra-processing";function AO(e,n){jp(e,{minLength:2});let{x:t,y:s}=e,{gyromagneticRatio:i,gradientPulseDuration:o,timeCorrection:a}=n,r=new Float64Array(t.length),m=new Float64Array(t.length);for(let d=0;d<t.length;d++)r[d]=Math.log(s[d]),m[d]=t[d]**2;let l=new Fp(m,r),{slope:c,intercept:u}=l.toJSON(),f=-c/a/(i*o)**2,g=Math.exp(u);return{regression:new On(f,g,n),coefficient:f,signalAbsenseDiffussion:g}}var On=class extends Pp{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 Mp}from"ml-levenberg-marquardt";import{BaseRegression as kp}from"ml-regression-base";import{xyCheck as Ap}from"ml-spectra-processing";var Rp={damping:1.5,maxIterations:100,errorTolerance:1e-8};function IO(e,n={}){Ap(e,{minLength:2});let{optimization:t={}}=n,{options:s={},shapeFunc:i=Np}=t,{x:o,y:a}=e,r=o.length-1,m=o[r],l=a[r],c=[a[0]-a[0]*.5,0],u=[l+l*.5,m],f=[l,(c[1]+u[1])*.5],g=Mp(e,i,{initialValues:f,minValues:c,maxValues:u,...Rp,...s}),[d,p]=g.parameterValues;return{relaxationT1:p,fullMagnetization:d,regression:new Sn(d,p)}}function Np(e){let[n,t]=e;return s=>n*(1-2*Math.exp(-s/t))}var Sn=class extends kp{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 wp}from"ml-regression-exponential";import{xyCheck as Tp}from"ml-spectra-processing";function LO(e){Tp(e,{minLength:2});let{x:n,y:t}=e,s=new wp(n,t),{A:i,B:o}=s.toJSON();return{regression:s,rateConstant:i,initialConcentration:o}}import{optimizePeaks as Ip}from"ml-gsd";function ZO(e,n,t){let{frequency:s}=t,i=ve(n,{frequency:s}),o=Ip(e,i,t);return Fe(o,{frequency:s,output:o})}import{optimizePeaks as Ep}from"ml-gsd";var 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KO(e,n,t){let{frequency:s,optimization:i,parameters:o,stages:a=Wr,...r}=t,{kind:m,options:l={}}=i??{},{maxIterations:c,...u}=l,f=0;for(let D of a)f+=D.optimization?.options?.maxIterations??0;let g=[],d=a.length,p=c!==void 0&&c>f?zp(c,d):[];for(let D=0;D<d;D+=1){let h=a[D];if(c===void 0){g.push(h.optimization?.options?.maxIterations);continue}if(p.length>0){g.push(p[D]);continue}g.push(c)}let C=D=>{let h=a[D],S=h.optimization??{kind:void 0,options:{}},P={...u,...S.options,maxIterations:g[D]};return{...h,...r,optimization:{kind:m??S.kind,options:P},parameters:Bp(h.parameters,o)}},b=ve(n,{frequency:s}).toSorted((D,h)=>D.x-h.x);for(let D=0;D<a.length;D+=1)b=Ep(e,b,C(D)).filter(S=>S.y!==0);return Fe(b,{frequency:s,output:b})}function zp(e,n){let t=Math.floor(e/n),s=e%n;return Array.from({length:n},(i,o)=>o<s?t+1:t)}function Bp(e,n){if(!e)return n??{};if(!n)return e;let t={...e};for(let s of Object.keys(n))t[s]={...e[s],...n[s]};return t}function 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xyzZoneIntegration,Ft as xyzZonesIntegration};
+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 jn(e,n){let t=new Float64Array(n);for(let s=0;s<n;s++)t[s]=e(s);return t}function Mn(e,n){let{dw:t}=n,{lineBroadening:s}=e,i=-s*Math.PI*t;return o=>Math.exp(i*o)}function kn(e,n){let{dw:t,length:s}=n,{lineBroadening:i,lineBroadeningCenter:o}=e;if(o>1||o<0)throw new Error("The lineBroadeningCenter of gaussian shape should be inside of the window function: 0 - 1");let a=Math.PI*i*t,r=o*(s-1);return m=>Math.exp(-1*((r-m)*a)**2)}function An(e,n){return Nt({exponent:1,...e},n)}function 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e.entries()){let{js:o=[],atoms:a=[t++]}=i,{newCouplings:r,tempSignals:m}=Il(o,a,t+e.length);m.length>0&&n.push(...m),n[s].js=r,n[s].atoms=a}return n.sort((s,i)=>s.delta-i.delta),n}function Il(e,n,t){let s=[];return{newCouplings:e.reduce((o,a)=>{let{atoms:r=[],multiplicity:m,coupling:l}=a;if(r.length===0&&l&&m){let c=[],u=q[m];for(let f=0;f<u;f++)t++,c.push({coupling:l,multiplicity:"d",atoms:[t]}),s.push(Tl(l,[t],n));o.push(...c)}else o.push(a);return o},[]),tempSignals:s}}function Tl(e,n,t){return{delta:1e5,atoms:n,js:[{coupling:e,atoms:t}]}}import{Matrix as Bl}from"ml-matrix";import{Matrix as Tt}from"ml-matrix";import{simpleClustering as El}from"ml-simple-clustering";function Y(e){let{couplingConstants:n,connectivity:t}=e,s=Tt.checkMatrix(n),i=t?Tt.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=Tt.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],m=a[0];for(let l of r){let{coupling:c,atoms:u}=l,f=u[0];s.set(i[m],i[f],c),s.set(i[f],i[m],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 Gn(e,n){let t=[];for(let r=0;r<n;r++){let m=ql(r);(t[m]??=[]).push(r)}let s=Et.zeros(n,n),i=new Float64Array(n),o=[],a=0;for(let r=0;r<t.length;r++){let m=t[r];if(!m)continue;let l=m.length;if(o[r]={states:m,firstColumn:a,size:l},l===1){let d=m[0];s.set(d,a,1),i[a]=e.get(d,d),a++;continue}let c=new Et(l,l);for(let d=0;d<l;d++)for(let p=0;p<l;p++)c.set(d,p,e.get(m[d],m[p]));let u=new Xl(c,{assumeSymmetric:!0}),f=u.eigenvectorMatrix,g=u.realEigenvalues;for(let d=0;d<l;d++){for(let p=0;p<l;p++)s.set(m[p],a,f.get(p,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 m=r.size,l=a.size,c=r.states,u=r.firstColumn,f=a.firstColumn,g=new Float64Array(m*m),d=new Float64Array(m*l);for(let C=0;C<m;C++){let y=c[C],b=C*l;for(let D=0;D<l;D++)d[b+D]=t.get(y,f+D);for(let D=0;D<m;D++)g[D*m+C]=e.get(y,u+D)}let p=new Float64Array(m);for(let C=0;C<l;C++){for(let y=0;y<m;y++)p[y]=d[y*l+C];for(let y=0;y<m;y++){let b=y*m,D=0;for(let h=0;h<m;h++)D+=g[b+h]*p[h];D!==0&&i.set(u+y,f+C,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 Jn(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 l=0;l<a.length;l++)a[l]=a[l]*i;let r=o.levels,m=[];for(let l of o.clusters){let c=l.map(C=>C<0?-C-1:C),u=1,f=0,g=[],d=[];if(l.length>s){let C=0;for(;l[C++]<0;);C=l[C-1],g.push(-a[C]);for(let y=0;y<l.length;y++)if(l[y]<0){let b=o.couplingConstants.get(C,c[y])/2,D=g.length;for(let h=0;h<D;h++)g.push(g[h]+b),g[h]-=b}g.sort((y,b)=>y-b),f=g.length,u=1;for(let y=0;y<f;y++)d.push(1)}else{let C=Vl(a,o.couplingConstants,r,o.connectivity,c),y=C.rows,{V:b,diagB:D,blocks:h}=Gn(C,y),S=new We(y,y),P=l.length;u=0;for(let F=0;F<P;F++){let j={rows:2**F},k={rows:2**(P-F-1)},M=Jn(j.rows,k.rows);l[F]>=0?(S.add(M.mul(l[F]+1)),u++):S.add(M.mul(l[F]))}let H=Zl.zeros(y,y);S.forEachNonZero((F,j,k)=>{if(k>0)for(let M=0;M<b.columns;M++){let A=b.get(j,M);A!==0&&H.set(F,M,H.get(F,M)+A)}return k});let x=H.clone();S.forEachNonZero((F,j,k)=>{if(k<0)for(let M=0;M<b.columns;M++){let A=b.get(j,M);A!==0&&x.set(F,M,x.get(F,M)+A)}return k}),H=zt(b,h,H,y);let O=new We(H.to2DArray(),{threshold:Bt});x=zt(b,h,x,y);let v=new We(x.to2DArray(),{threshold:Bt});v.forEachNonZero((F,j,k)=>k),Ul(v,Bt),v.forEachNonZero((F,j,k)=>{let M=O.get(F,j);M=Math.min(Math.abs(M),Math.abs(k)),M*=M,f+=M;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,M)):d[R]+=M,k})}let p=g.length;if(p>0){u/=f;let C=t/64,y=g[0],b=d[0],D=1;for(let h=1;h<p;h++)Math.abs(g[h]-y/D)<C?(b+=d[h],y+=g[h],D++):(m.push({x:-y/D/i,y:b*u}),y=g[h],b=d[h],D=1);m.push({x:-y/D/i,y:b*u})}}return m.filter(l=>l.x<1e3)}function Ul(e,n){e.forEachNonZero((t,s,i)=>Math.abs(i)<=n?0:i)}function Vl(e,n,t,s,i){let o=i.length,a=1;for(let C of i)a*=t[C];let r=new Array(o),m=new Array(o);for(let C=0;C<o;C++)r[C]=1<<o-1-C,m[C]=e[i[C]]*.5;let l=[],c=[],u=[],f=[],g=[];for(let C=0;C<o;C++){let y=i[C];for(let b=C+1;b<o;b++){let D=i[b];if(s.get(y,D)===1){let h=n.get(y,D);l.push(r[C]),c.push(r[b]),u.push(r[C]|r[b]),f.push(h*.25),g.push(h*.5)}}}let d=l.length,p=new We(a,a,{initialCapacity:a*(d+1)});for(let C=0;C<a;C++){let y=0;for(let b=0;b<o;b++)y+=(C&r[b])===0?m[b]:-m[b];for(let b=0;b<d;b++)(C&l[b])===0==((C&c[b])===0)?y+=f[b]:(y-=f[b],p.set(C,C^u[b],g[b]));y!==0&&p.set(C,C,y)}return p}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 _n(e){let n=(e-1)/2,t=[],s=[];for(let l=0;l<e;l++)t.push(e-1-l-n),s.push(Math.sqrt(n*(n+1)-t[l]*(t[l]+1)));let i=Lt(s,1,e,e);for(let l=0;l<e;l++)s[l]=Math.sqrt(n*(n+1)-t[l]*(t[l]-1));let o=Lt(s,-1,e,e),a=i.clone().add(o).mul(.5),r=o.clone().mul(-1).add(i).mul(-.5),m=Lt(t,0,e,e);return{x:a,y:r,z:m,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=_n(2);function Re(e){return e===2?Jl:_n(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 l=0;l<a.length;l++)a[l]=a[l]*i;let r=o.levels,m=[];for(let l of o.clusters){let c=l.map(C=>C<0?-C-1:C),u=1,f=0,g=[],d=[];if(l.length>s){let C=0;for(;l[C++]<0;);C=l[C-1],g.push(-a[C]);for(let y=0;y<l.length;y++)if(l[y]<0){let b=o.couplingConstants.get(C,c[y])/2,D=g.length;for(let h=0;h<D;h++)g.push(g[h]+b),g[h]-=b}g.sort((y,b)=>y-b),f=g.length,u=1;for(let y=0;y<f;y++)d.push(1)}else{let C=Ql(a,o.couplingConstants,r,o.connectivity,c),y=C.rows,b=new _l(C),D=b.eigenvectorMatrix,h=b.realEigenvalues,S=new W(y,y),P=l.length;u=0;for(let F=0;F<P;F++){let j=Re(r[c[F]]),k=1;for(let N=0;N<F;N++)k*=r[c[N]];let M=W.eye(k);k=1;for(let N=F+1;N<P;N++)k*=r[c[N]];let A=W.eye(k),R=M.kroneckerProduct(j.m).kroneckerProduct(A);l[F]>=0?(S.add(R.mul(l[F]+1)),u++):S.add(R.mul(l[F]))}let H=Kl.zeros(y,y);S.forEachNonZero((F,j,k)=>{if(k>0)for(let M=0;M<D.columns;M++){let A=D.get(j,M);A!==0&&H.set(F,M,H.get(F,M)+A)}return k});let x=H.clone();S.forEachNonZero((F,j,k)=>{if(k<0)for(let M=0;M<D.columns;M++){let A=D.get(j,M);A!==0&&x.set(F,M,x.get(F,M)+A)}return k}),H=D.transposeMultiply(H);let O=new W(H.to2DArray(),{threshold:Ze});Kn(O,Ze),x=D.transposeMultiply(x);let v=new W(x.to2DArray(),{threshold:Ze});v.forEachNonZero((F,j,k)=>k),Kn(v,Ze),v.forEachNonZero((F,j,k)=>{let M=H.get(F,j);M=Math.min(Math.abs(M),Math.abs(k)),M*=M,f+=M;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,M)):d[R]+=M,k})}let p=g.length;if(p>0){u/=f;let C=t/64,y=g[0],b=d[0],D=1;for(let h=1;h<p;h++)Math.abs(g[h]-y/D)<C?(b+=d[h],y+=g[h],D++):(m.push({x:-y/D/i,y:b*u}),y=g[h],b=d[h],D=1);m.push({x:-y/D/i,y:b*u})}}return m.filter(l=>l.x<1e3)}function Kn(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 m=i[r],l=Re(t[m]),c=1;for(let p=0;p<r;p++)c*=t[i[p]];let u=W.eye(c);c=1;for(let p=r+1;p<i.length;p++)c*=t[i[p]];let f=W.eye(c),g=e[m],d=u.kroneckerProduct(l.z).kroneckerProduct(f);a.add(d.mul(g));for(let p=0;p<i.length;p++){let C=i[p];if(s.get(m,C)===1){let y=Re(t[C]),b=1;for(let P=0;P<p;P++)b*=t[i[P]];let D=W.eye(b);b=1;for(let P=p+1;P<i.length;P++)b*=t[i[P]];let h=W.eye(b),S=u.kroneckerProduct(l.x).kroneckerProduct(f).mmul(D.kroneckerProduct(y.x).kroneckerProduct(h));S.add(u.kroneckerProduct(l.y).kroneckerProduct(f).mul(-1).mmul(D.kroneckerProduct(y.y).kroneckerProduct(h))),S.add(u.kroneckerProduct(l.z).kroneckerProduct(f).mmul(D.kroneckerProduct(y.z).kroneckerProduct(h))),a.add(S.mul(n.get(m,C)/2))}}}return a}function Qn(e,n={}){let t=Y(e),{lineWidth:s=1,frequency:i=400,from:o=0,to:a=10,nbPoints:r=16*1024,noise:m,baseline:l,shape:c={kind:"gaussian"},isProton: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:m,baseline:l})}import{agnes as tm}from"ml-hclust";import{Matrix as nm}from"ml-matrix";function $(e,n={}){let t=Y(e),{chemicalShifts:s,couplingConstants:i,connectivity:o}=t,{frequency:a=400,maxClusterSize:r=9}=n,m=sm(s,i,a),l=tm(m,{method:"single",isDistanceMatrix:!0}),c=[],u=s.length;Xt(l,c,{maxClusterSize:r,force:!1,nSpins:u,connectivity:o});let f=im(c,r),g=f.length,d=[];for(let p=0;p<g;p++){let C=[];for(let y=0;y<u;y++){let b=f[p][y];b!==0&&C.push(b<0?-(y+1):y)}d.push(C)}return d}function Xt(e,n,t){let{maxClusterSize:s,force:i,nSpins:o,connectivity:a}=t;if(!i&&e.size<=s)n.push(es(e.indices(),o));else for(let r of e.children)if(r.size<=s){let m=es(r.indices(),o),l=0;for(let c=0;c<o;c++)if(m[c]===1){for(let u=0;u<o;u++)a.get(c,u)===1&&m[u]===0&&(m[u]=-1,l++);l++}l<=s?n.push(m):r.index<0?Xt(r,n,{maxClusterSize:s,force:!0,nSpins:o,connectivity:a}):(m[r.index]=2,n.push(m))}else Xt(r,n,{maxClusterSize:s,force:!1,nSpins:o,connectivity:a})}function sm(e,n,t){let s=n.rows,i=n.columns,o=nm.zeros(s,s);for(let a=0;a<s;a++)for(let r=a;r<i;r++){let m=n.get(a,r);if(e[a]-e[r]!==0){let l=1-Math.abs(m/((e[a]-e[r])*t));o.set(a,r,l),o.set(r,a,l)}else a===r||m!==0||(o.set(a,r,1),o.set(r,a,1))}return o.to2DArray()}function im(e,n){for(let t=e.length-1;t>=0;t--){let s=e[t],i=s.length,o=0;for(;o<i&&s[o++]!==-1;);if(!(o>=i))for(let a=e.length-1;a>=t+1;a--){let r=e[a],m=0,l=0;for(let c=0;c<i;c++)s[c]*r[c]===-1&&l++,(s[c]!==0||r[c]!==0)&&m++;if(l>0&&m<=n){for(let c=0;c<i;c++)r[c]===1?s[c]=1:r[c]===-1&&s[c]!==1&&(s[c]=-1);e.splice(a,1)}}}return e}function es(e,n){let t=new Int16Array(n);for(let s of e)t[s]=1;return t}function lm(e){for(let n of e){if(!n.js)throw new Error("There is not js");if(!n.atoms)throw new Error("There is not atoms");for(let t of n.js)if(!t.atoms)throw new Error("There is not atoms")}}function Ue(e,n={}){let t=ue(e);lm(t);let{frequency:s=400,shape:i={kind:"gaussian"},from:o=0,to:a=10,lineWidth:r=1,nbPoints:m=16*1024,maxValue:l=1e8,maxClusterSize:c=9,...u}=n;if(t.length===0)return{x:rm({from:o,to:a,size:m}),y:new Float64Array(m)};let f=G(t);f.clusters=$(f,{frequency:s,maxClusterSize:c});let g=Qn(f,{frequency:s,from:o,to:a,nbPoints:m,lineWidth:r,shape:i,maxClusterSize:c,...u});return l&&om(g.y)===0&&(g.y=am(g.y,{max:l})),g}import{getGyromagneticRatio as ts}from"gyromagnetic-ratio";function Ne(e,n){let{nucleus:t,frequency:s}=n,i=ts(e),o=ts(t);if(!o||!i)throw new Error(`${e} or ${t} is not supported`);return s*i/o}var sC=Ne;function ns(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}=Ue(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 ss(e,n={}){let{from:t=-1,to:s=12,nbPoints:i=512,factor:o=3}=n,{width:a=.02}=n,r={x:[],y:[],z:[]};for(let c of e)r.x.push(c.x.delta),r.y.push(c.y.delta),r.z.push(1e6);let{z:m,...l}=um(fm(r),{generator:{from:se(t),to:se(s),nbPoints:se(i)},peaks:{width:se(a),factor:o}});return{z:m.map(cm),...l}}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 is(e,n){let t=Ne(e[1],{nucleus:e[0],frequency:n});return[n,t]}function as(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:m,fromTo:l}=n,c=is(i,a),u=l[os(i[0])],f=l[os(i[1])],g=Cm(r,c),d=ss(t,{from:{x:u.from,y:f.from},to:{x:u.to,y:f.to},nbPoints:m,factor:3,width:g}),p=c.join(",");return{data:{rr:{...d,noise:.01}},info:{nucleus:i,originFrequency:p,baseFrequency:p,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 os(e){return e.includes("H")?"proton":"carbon"}async function HC(e,n={}){let{logger:t,simulation:s={oneD:{},twoD:{}},prediction:i={}}=n,{spectra:o}=await V(e,{logger:t,...i});!("frequency"in s)&&t&&t.warn("Frequency is settled to 400 MHz");let{frequency:a=400,oneD:r,twoD:m}=s,l={proton:{from:-1,to:12},carbon:{from:-10,to:220},nbPoints:65536,lineWidth:1,...r},c={frequency:a,fromTo:{proton:l.proton,carbon:l.carbon},nbPoints:{x:1024,y:1024},...m},u=ns(o,{frequency:a,...l}),f=as(o,c);return{spectra:[...u,...f],molecules:[{molfile:e.toMolfile()}]}}import{TreeSet as Dm}from"ml-tree-set";function rs(e){let{restrictionByCS:n,predictions:t,targets:s,useIntegrationRestriction:i}=e,{tolerance:o,chemicalShiftRestriction:a}=n,r=Math.abs(o),m={};for(let l in t){let c=t[l];if(c.error&&(c.error=Math.abs(c.error)),m[l]=[],s)for(let u in s){let 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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 My(e,n={}){let{restrictionByCS:t={},justAssign:s,minScore:i=.01,maxSolutions:o=10,nbAllowedUnAssigned:a,timeout:r=6e3,predictionOptions:m={},predictions:l={},correlation:c={}}=n,{tolerance: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 p=Vs(e.spectra),{targets:C,correlations:y}=$s(p,c),{assignmentOrder:b}=Qt(y,s);return await Zs({restrictionByCS:{tolerance:u,useChemicalShiftScore:f,chemicalShiftRestriction:g},spectra:p,molecule:d,timeout:r,minScore:i,maxSolutions:o,assignmentOrder:b,nbAllowedUnAssigned:a,correlations:y,targets:C,predictionOptions:m,predictions:l})}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 _s=ne.toSorted((e,n)=>e.multiplicity===null&&n.multiplicity===null?0:e.multiplicity===null?1:n.multiplicity===null?-1:e.multiplicity-n.multiplicity),en=_s.map(e=>e.value),tt=_s.map(e=>e.acs||e.value);import{Molecule as Km}from"openchemlib";import{TopicMolecule as Qm}from"openchemlib-utils";function Ie(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 Ks(e,n,t){let s=[];for(let i of e){let{from:o,to:a}=i;s.push({...i,from:o.map(r=>Ie(r,n,t)),to:a.map(r=>Ie(r,n,t))})}return s}function Qs(e,n,t){let s=[];for(let i of e){let{atoms:o}=i;s.push({...i,atoms:o.map(a=>Ie(a,n,t))})}return s}function ti(e,n){let t=[],s=tn(n),i=n[0].nucleusType.atomicNumber;for(let o of e){let a=tn(o.from),r=ei(s,a),l=o[r?"to":"from"],c=r?a:tn(o.to),{nucleusType:{atomicNumber:u},idCode:f}=l[0];!ei(s,c)||u!==i||t.push({coupling:o.value,atoms:l.map(g=>g.atom),diaIDs:[f]})}return t}function ei(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 ni(e,n,t){let s=new Set,i=[];for(let o of e){let{name:a}=o,r=n[a],{idCode:m}=t[r];if(!r)throw new Error("atom mapping does not exists");s.add(m),i.push(r)}return{diaIDs:Array.from(s),atoms:i}}function si(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 ii(e){let n=[];for(let t of e){let s=si(t.js);for(let i of t.atoms){let o={...t,atoms:[i],nbAtoms:1,js:s};n.push(o)}}return n}function oi(e,n){let{atomicNumber:t=1,atomMap:s,molfile:i}=n,o=[],a=Km.fromMolfile(i),m=new Qm(a).diaIDsAndInfo,l=Ks(e.couplings,m,s),c=Qs(e.shifts,m,s);for(let u of c){let{atoms:f,value:g}=u;if(!f.some(p=>p.nucleusType.atomicNumber===t))continue;let d={delta:g,nbAtoms:f.length,...ni(f,s,m),js:ti(l,f)};o.push(d)}return ii(o)}function ai(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 ri(e,n){let{logger:t}=n;t.debug("Parsing CT json results");let s=ai(e),i=uc(s),o=fc(s);return{...s,shifts:i,couplings:o}}function uc(e){let n=e.shifts,t=gc(e),s=li(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=li(e),i=[];for(let o of n){let a=t[o.couplingGroup];if(!a)throw new Error(`Coupling group ${o.couplingGroup} not found`);let r=s[o.shifts.from];if(!r)throw new Error(`Atom not found: ${o.shifts.from}`);let m=s[o.shifts.to];if(!m)throw new Error(`Atom not found: ${o.shifts.to}`);i.push({from:r,to:m,value:a.coupling.value})}return i}function li(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 mi(e){let n={};for(let t of e)n[t.name]=t.ordinal;return n}function o3(e,n,t){let s=ri(e,{logger:console}),i=mi(s.atoms),o=oi(s,{atomMap:i,molfile:n,...t});return{...s,signals:o}}var r3=[{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:171.69,assignment:"CO"}],from:171.685,to:171.695},{signals:[{delta:20.13,assignment:"CH\u2083"}],from:20.125,to:20.134999999999998}],nucleus:"13C",solvent:"THF-d\u2088",id:"c647453c-30a3-4743-b982-7e05ad6a4b5e"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:204.19,assignment:"CO"}],from:204.185,to:204.195},{signals:[{delta:30.17,assignment:"CH\u2083"}],from:30.165000000000003,to:30.175}],nucleus:"13C",solvent:"THF-d\u2088",id:"47453c30-a327-43b9-827e-05ad6a4b5ee9"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:116.79,assignment:"CN"}],from:116.78500000000001,to:116.795},{signals:[{delta:.45,assignment:"CH\u2083"}],from:.445,to:.455}],nucleus:"13C",solvent:"THF-d\u2088",id:"453c30a3-2743-4982-be05-ad6a4b5ee993"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.84,assignment:"CH"}],from:128.835,to:128.845}],nucleus:"13C",solvent:"THF-d\u2088",id:"3c30a327-43b9-427e-85ad-6a4b5ee993c8"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:67.5,assignment:"(CH\u2083)\u2083C"}],from:67.495,to:67.505},{signals:[{delta:30.57,assignment:"(CH\u2083)\u2083C"}],from:30.565,to:30.575}],nucleus:"13C",solvent:"THF-d\u2088",id:"30a32743-b982-4e05-ad6a-4b5ee993c878"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:125.69,assignment:"CO\u2082"}],from:125.685,to:125.695}],nucleus:"13C",solvent:"THF-d\u2088",id:"a32743b9-827e-45ad-aa4b-5ee993c8784f"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:193.37,assignment:"CS\u2082"}],from:193.365,to:193.375}],nucleus:"13C",solvent:"THF-d\u2088",id:"2743b982-7e05-4d6a-8b5e-e993c8784fdf"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.89,assignment:"CCl\u2084"}],from:96.885,to:96.895}],nucleus:"13C",solvent:"THF-d\u2088",id:"43b9827e-05ad-4a4b-9ee9-93c8784fdf0b"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:79.24,assignment:"CH"}],from:79.235,to:79.24499999999999}],nucleus:"13C",solvent:"THF-d\u2088",id:"b9827e05-ad6a-4b5e-a993-c8784fdf0b20"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:71.34,assignment:"CH\u2082"}],from:71.33500000000001,to:71.345}],nucleus:"13C",solvent:"THF-d\u2088",id:"827e05ad-6a4b-4ee9-93c8-784fdf0b20e0"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.58,assignment:"CH\u2082"}],from:27.575,to:27.584999999999997}],nucleus:"13C",solvent:"THF-d\u2088",id:"7e05ad6a-4b5e-4993-8878-4fdf0b20e0a9"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:44.64,assignment:"CH\u2082"}],from:44.635,to:44.645}],nucleus:"13C",solvent:"THF-d\u2088",id:"05ad6a4b-5ee9-43c8-b84f-df0b20e0a9d7"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:54.67,assignment:"CH\u2082"}],from:54.665,to:54.675000000000004}],nucleus:"13C",solvent:"THF-d\u2088",id:"ad6a4b5e-e993-4878-8fdf-0b20e0a9d783"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.49,assignment:"CH\u2083"}],from:15.485,to:15.495000000000001},{signals:[{delta:66.14,assignment:"CH\u2082"}],from:66.135,to:66.145}],nucleus:"13C",solvent:"THF-d\u2088",id:"6a4b5ee9-93c8-484f-9f0b-20e0a9d783a6"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.72,assignment:"CH\u2083"}],from:58.714999999999996,to:58.725},{signals:[{delta:71.17,assignment:"CH\u2082"}],from:71.165,to:71.175},{signals:[{delta:72.72,assignment:"CH\u2082"}],from:72.715,to:72.725}],nucleus:"13C",solvent:"THF-d\u2088",id:"4b5ee993-c878-4fdf-8b20-e0a9d783a609"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:161.96,assignment:"CH"}],from:161.955,to:161.965},{signals:[{delta:35.65,assignment:"CH\u2083"}],from:35.644999999999996,to:35.655},{signals:[{delta:30.7,assignment:"CH\u2083"}],from:30.695,to:30.705}],nucleus:"13C",solvent:"THF-d\u2088",id:"5ee993c8-784f-4f0b-a0e0-a9d783a6095a"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.65,assignment:"CH\u2082"}],from:67.64500000000001,to:67.655}],nucleus:"13C",solvent:"THF-d\u2088",id:"e993c878-4fdf-4b20-a0a9-d783a6095add"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.72,assignment:"CH\u2083"}],from:58.714999999999996,to:58.725},{signals:[{delta:72.58,assignment:"CH\u2082"}],from:72.575,to:72.585}],nucleus:"13C",solvent:"THF-d\u2088",id:"93c8784f-df0b-40e0-a9d7-83a6095add5b"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.79,assignment:"CH\u2083"}],from:6.785,to:6.795}],nucleus:"13C",solvent:"THF-d\u2088",id:"c8784fdf-0b20-40a9-9783-a6095add5b63"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.9,assignment:"CH\u2083"}],from:18.895,to:18.904999999999998},{signals:[{delta:57.6,assignment:"CH\u2082"}],from:57.595,to:57.605000000000004}],nucleus:"13C",solvent:"THF-d\u2088",id:"784fdf0b-20e0-49d7-83a6-095add5b63fc"},{names:["ethyl 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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(!fi(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 fi(e){return!!(e.info.isComplex&&e.info.isFid)}function Oc(e,n){return{once:!0,reduce:n}}var gi={name:"apodization",label:"Apodization / Window functions",domainUpdateRules:Dc,apply:Hc,reduce:Oc,isApplicable:fi};import{xSequentialFillFromStep as jc}from"ml-spectra-processing";import{xEnsureFloat64 as yi}from"ml-spectra-processing";import{EigenvalueDecomposition as Sc,Matrix as vc}from"ml-matrix";import{matrixCreateEmpty as di}from"ml-spectra-processing";function pi(e,n){let t=di({nbRows:e,nbColumns:n}),s=di({nbRows:e,nbColumns:n});return{re:t,im:s}}var Pc=1e-14;function Ci(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],p=s.im[g+1];a[g]=d[0],a[g+t]=p[0];for(let C=0;C<t;C++){let y=d[C+1],b=p[C+1];o.set(g,C,y),o.set(g,C+t,-b),o.set(g+t,C,b),o.set(g+t,C+t,y)}}let{realEigenvalues:r,eigenvectorMatrix:m}=new Sc(o,{assumeSymmetric:!0}),l=0;for(let g=0;g<i;g++)r[g]>l&&(l=r[g]);let c=l*Pc,u=new Float64Array(i);for(let g=0;g<i;g++){let d=r[g];if(d<=c)continue;let p=0;for(let C=0;C<i;C++)p+=m.get(C,g)*a[C];u[g]=p/d}let f={re:new Float64Array(t),im:new Float64Array(t)};for(let g=0;g<t;g++){let d=0,p=0;for(let C=0;C<i;C++){let y=u[C];d+=m.get(g,C)*y,p+=m.get(g+t,C)*y}f.re[g]=d,f.im[g]=p}return f}function Fc(e,n){let{re:t,im:s}=e,{offset:i,nbRows:o,nbColumns:a}=n,r=a+1,m=pi(r,r);for(let l=0;l<r;l++){let c=0,u=0;for(let f=0;f<o;f++){let g=t[i+f],d=s[i+f],p=t[i+l+f],C=s[i+l+f];c+=g*p+d*C,u+=g*C-d*p}m.re[0][l]=c,m.im[0][l]=u,m.re[l][0]=c,m.im[l][0]=-u}for(let l=1;l<r;l++){let c=m.re[l-1],u=m.im[l-1],f=i+l-1,g=f+o,d=t[f],p=s[f],C=t[g],y=s[g];for(let b=l;b<r;b++){let D=i+b-1,h=D+o,S=t[D],P=s[D],H=t[h],x=s[h],O=c[b-1]-(d*S+p*P)+(C*H+y*x),v=u[b-1]-(d*P-p*S)+(C*x-y*H);m.re[l][b]=O,m.im[l][b]=v,m.re[b][l]=O,m.im[b][l]=-v}}return m}function ye(e,n){let t=yi(e.re),s=yi(e.im),{nbCoefficients:i,nbPoints:o,nbInputs:a=t.length/2}=n,r=Math.abs(o),m=o<0?r:0,l=2*Math.ceil((a+r+i)/2);if(t.length<l-m)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${t.length})`);let c=new Float64Array(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=Ci({re:t,im:s},{offset:r-m,nbRows:a,nbColumns:i}),g=f.re,d=f.im;for(let p=0;p<r;p++){let C=0,y=0,b=r-p;for(let D=0;D<i;D++){let h=b+D,S=h<r?c[h]:t[h-m],P=h<r?u[h]:s[h-m],H=g[D],x=d[D];C+=H*S-x*P,y+=H*P+x*S}c[b-1]=C,u[b-1]=y}return{re:c,im:u}}var Mc={updateXDomain:!0,updateYDomain:!0};function kc(e,n={}){if(!bi(e))throw new Error("Digital Filter is not applicable on this data");let{info:t,filters:s,data:i,data:{re:o,im:a}}=e,{lpNumberOfCoefficients:r=0,tdOff:m=0}=t,{nbCoefficients:l=r,nbPoints:c=m/2,nbInputs:u=Math.floor(o.length/2-l-c)}=n,{re:f,im:g}=ye({re:o,im:a},{nbCoefficients:l,nbInputs:u,nbPoints:c}),d=s.find(C=>C.name==="backwardLinearPrediction");d&&(d.value={nbCoefficients:l,nbPoints:c,nbInputs:u});let p=i.x;Object.assign(i,{re:f,im:g,x:c<0?jc({from:0,size:f.length,step:p[1]-p[0]}):p})}function bi(e){return!!(e.info.isComplex&&e.info.isFid)}function Ac(e,n){return{once:!0,reduce:n}}var hi={name:"backwardLinearPrediction",label:"Backward Linear Prediction Filter",domainUpdateRules:Mc,apply:kc,reduce:Ac,isApplicable:bi};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 Di(e,n){let{lambda:t=50,anchors:s=[],maxIterations:i,tolerance:o,autoDownsample:a=!0}=n,r=Array.from(new Float64Array(e.x.length));if(s.length>0)for(let l of s){let c=wc(e.x,l);r[c]=1}let{baseline:m}=Rc(e.x,e.y,{maxIterations:i,lambda:t,tolerance:o,controlPoints:r,autoDownsample:a});return Nc(m)}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 xi(e,n,t){if(n===0)return 1;if(e===0||n>e)return 0;if(n>e-n&&(n=e-n),!t)return Ic(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 Ic(e,n){let t=1,s=e;for(let i=1;i<=n;i++)t*=s--,t/=i;return t}import{xyMedianYAtXs as Tc}from"ml-spectra-processing";function ee(e,n,t={}){let{windowSize:s=Math.max(1,Math.floor(e.y.length/100))}=t;return Tc(e,n,{windowSize:s})}import{Matrix as Ec}from"ml-matrix";function Hi(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 Oi(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 m=0;for(let l=0;l<t;l++)m+=e.get(l,a)*n.get(l,r);o[r][a]=m}return o}function Si(e,n,t={}){let{maxIterations:s=100,tolerance:i=1e-6,factorStd:o=3,learningRate:a=.3,anchors:r,medianWindow:m}=t,{y:l}=e,{anchors:c,weights:u,controlPoints:f}=Vc(e,r,m),g=l.slice(),d=new Float64Array(l.length),p=0,C=1/0,{logger:y}=t,b=Math.max(1,l.length-1);for(let S=0;S<c.x.length;S++)c.x[S]/=b;let{binomialCoefficients:D,bernsteinMatrix:h}=Wc(l,n);for(;p<s&&C>i;){let S=Zc(c,{binomialCoefficients:D,degree:n,weights:u,logger:y});if(!S)return g;let H=Oi(h,S)[0];Lc(l,H,u,{controlPoints:f,learningRate:a,factorStd:o}),C=Uc(H,d,l.length),d.set(H),g=H,p++}return g}function Wc(e,n){let t=e.length,s=n,i=Math.max(1,t-1),o=new Float64Array(t);for(let m=0;m<t;m++)o[m]=m/i;let a=new Float64Array(s+1);for(let m=0;m<s+1;m++)a[m]=xi(s,m);let r=new sn(s+1,t);for(let m=0;m<t;m++)for(let l=0;l<=s;l++){let c=a[l]*o[m]**l*(1-o[m])**(s-l);r.set(l,m,c)}return{binomialCoefficients:a,bernsteinMatrix:r}}function 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 m=r.length,l=t,c=new sn(l+1,m);for(let u=0;u<m;u++)for(let f=0;f<=l;f++){let g=i[f]*a[u]**f*(1-a[u])**(l-f);c.set(f,u,s[u]*g)}try{let u=new Bc(Hi(c));if(!u.isPositiveDefinite())throw new Error("Matrix is 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p=ee(e,c,{windowSize:r});u=ot(p.y)}else c=ot(e.x),u=ot(e.y);let f=e.y.length,g=new Float64Array(f),d=c.length;for(let p=0;p<i;p++){let C=Jc(c,u),y=_c(C,e.x),b=0;for(let h=0;h<f;h++){let S=y[h]-g[h];b+=S*S}if(g=y,b=Math.sqrt(b/f),p>0&&b<o*m)break;let D=0;for(let h=0;h<d;h++){let S=$c(C,c[h]);u[h]>S+l&&(u[h]=S,D++)}if(D===0&&p>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},(y,b)=>b).toSorted((y,b)=>e[y]-e[b]),i=s.map(y=>e[y]),o=s.map(y=>n[y]),a=t-1,r=new Float64Array(a);for(let y=0;y<a;y++)r[y]=i[y+1]-i[y];let m=new Float64Array(t);for(let y=1;y<a;y++)m[y]=3/r[y]*(o[y+1]-o[y])-3/r[y-1]*(o[y]-o[y-1]);let l=new Float64Array(t),c=new Float64Array(t),u=new Float64Array(t);l[0]=1;for(let y=1;y<a;y++)l[y]=2*(i[y+1]-i[y-1])-r[y-1]*c[y-1],c[y]=r[y]/l[y],u[y]=(m[y]-r[y-1]*u[y-1])/l[y];l[a]=1;let f=new Float64Array(t);for(let y=a-1;y>=0;y--)f[y]=u[y]-c[y]*f[y+1];let g=[],d=[],p=[],C=[];for(let y=0;y<a;y++)g.push(o[y]),d.push((o[y+1]-o[y])/r[y]-r[y]*(f[y+1]+2*f[y])/3),p.push(f[y]),C.push((f[y+1]-f[y])/(3*r[y]));return{xs:i,a:g,b:d,c:p,d:C}}function $c(e,n){let{xs:t,a:s,b:i,c:o,d:a}=e,r=t.length-1,m=0,l=r-1;for(;m<l;){let f=m+l+1>>1;t[f]<=n?m=f:l=f-1}let c=Math.min(m,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,m=new Float64Array(n.length),l=0;for(let c=0;c<n.length;c++){let u=n[c];for(;l<r-1&&t[l+1]<=u;)l++;let f=u-t[l];m[c]=s[l]+f*(i[l]+f*(o[l]+f*a[l]))}return m}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 Pi({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 Fi(e,n={}){let{anchors:t=[],lambda:s=2e3,maxIterations:i=20,tolerance:o=.001,learningRate:a=.2}=n,r=new Float64Array(e.x.length);if(t.length>0)for(let l of t){let c=tu(e.x,l);r[c]=1}return nu(e.y,{lambda:s,maxIterations:i,learningRate:a,tolerance:o,controlPoints:r})}function ji({x:e,y:n},t){let{algorithm:s}=t;switch(s){case"airpls":return Di({x:e,y:n},t);case"polynomial":return Pi({x:e,y:n},t);case"whittaker":return Fi({x:e,y:n},t);case"bernstein":{let{degree:i}=t,o=Si({x:e,y:n},i,t);return su(o)}case"cubic":return vi({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(!Mi(e))throw new Error("Baseline correction not applicable on this data");let{x:t,re:s}=e.data,i=ji({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 Mi(e){return!e.info.isFid}function au(e,n){return{once:!0,reduce:n}}var ki={name:"baselineCorrection",label:"Baseline correction",domainUpdateRules:iu,apply:ou,reduce:au,isApplicable:Mi};var ru={updateXDomain:!0,updateYDomain:!0};function lu(e,n){if(!Ai(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,e.processingInfo.digitalFilterApplied=t}function Ai(e){return!!(e.info.isComplex&&e.info.isFid)}function mu(e,n){return{once:!0,reduce:n}}var 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ng}from"ml-spectra-processing";function Qo(e){let{data:n,info:t,meta:s={}}=e,{nuslist:i,NusTD:o}=s,a=t.acquisitionScheme?.toLowerCase(),r=n.re.z[0].length,m=ng(o[1]),l={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=Ko({nbRows:m,nbColumns:r,ArrayConstructor:Float64Array}),p=n.re.z.length/2;for(let C=0;C<p;C++){let y=c[C];d[y].set(g[2*C]),d[y+1].set(g[2*C+1])}l[f]=d}}else{let c=["re","im"];for(let u of c){let f=n[u].z,g=Ko({nbRows:m,nbColumns:r,ArrayConstructor:Float64Array}),d=n.re.z.length;for(let p=0;p<d;p++){let C=i[p];g[C].set(f[p])}l[u]=g}}e.data={re:{...n.re,z:l.re},im:{...n.im,z:l.im}}}var sg={updateXDomain:!0,updateYDomain:!0};function ig(e,n){if(!ta(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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Array(l),f=e[m];if(i==="SEQ")for(let g=0;g<l;g++)c[g]=f[g],u[g]=new Float64Array(s);else{for(let g=0;g<l;g++)c[g]=f[2*g],u[g]=f[2*g+1];if(o&&Te(u),["states-tppi","tppi"].includes(i))for(let g=0;g<l;g+=2)for(let d=0;d<s;d++)c[g][d]=-c[g][d],u[g][d]=-u[g][d]}sa({re:c,im:u},a),m==="re"?(r.rr=c,r.ri=u):(r.ir=c,r.ii=u)}return r}function sa(e,n){let{acquisitionScheme:t,phaseCorrection:s={}}=n;for(let m=0;m<e.re.length;m++)e.re[m][0]*=.5,e.im[m][0]*=.5;mg(e);let i=rg(e,{applyZeroShift:t!=="SEQ",inPlace:!0}),{mode:o,ph0:a,ph1:r}=s;if(o&&o==="mc"||t==="notPhaseSensitive"){let{re:m,im:l}=i,c=m.length,u=m[0].length;for(let f=0;f<c;f++){let g=m[f],d=l[f];for(let p=0;p<u;p++)m[f][p]=cg(g[p],d[p])}}return o==="pk"&&a!==void 0&&r!==void 0&&lg(i,a*Math.PI/180,r*Math.PI/180,{direction:"columns",inPlace:!0}),i}function mg(e){let n=e.re[0].length,t=ag(e.re.length);if(t>e.re.length){let s=e.re.length;for(let i=s;i<t;i++)e.re.push(new Float64Array(n)),e.im.push(new Float64Array(n))}}function cg(e,n){let t=Math.abs(e),s=Math.abs(n);return s>t?s+.4*t:t+.4*s}function oa(e){let n=[],t=[];for(let s=0;s<e.baseFrequency.length;s++){let i=e.baseFrequency[s],o=e.frequencyOffset[s],a=e.spectralWidth[s],r=o/i;n.push(r-a*.5),t.push(r+a*.5)}return{minX:n[0],maxX:t[0],minY:n[1],maxY:t[1]}}var fg={updateXDomain:!0,updateYDomain:!0};function gg(e,n){if(!aa(e))throw new Error("fft dimension 2 not applicable on this data");let t=e.data;if(t.re.z.length!==t.im.z.length||t.re.z[0].length!==t.im.z[0].length)throw new RangeError("real and imaginary data must have the same dimensionality");let s={re:t.re.z,im:t.im.z},{reverse:i=[!1,!1],acquisitionScheme:o}=e.info,a=ia({re:s.re,im:s.im},{reverse:i[1],acquisitionScheme:o,...n});e.data={...dg(a,e.info)},e.info={...e.info,isFt:!0}}function dg(e,n){let t={},{acquisitionScheme:s}=n,i=oa(n),o=a=>{for(let r of a){let m=e[r],{min:l,max:c}=ug(m);t[r]={z:m,maxZ:c,minZ:l,...i}}return t};return o(s==="notPhaseSensitive"?["rr","ir"]:["rr","ir","ri","ii"])}function aa(e){let{isComplex:n,isFtDimensionOne:t,isFt:s}=e.info;return!!(n&&t&&!s)}function pg(e,n){return{once:!0,reduce:n}}var ra={name:"fftDimension2",label:"FFT Dimension 2",domainUpdateRules:fg,apply:gg,reduce:pg,isApplicable:aa};import{matrixMinMaxZ as la}from"ml-spectra-processing";var Cg={updateXDomain:!0,updateYDomain:!0};function yg(e,n={}){if(!ma(e))throw new Error("Forward Linear Prediction on dimension 1 is not applicable on this data");let{info:t,data:s,data:{re:i,im:o},filters:a}=e,r=i.z,m=o.z,l=r.length,c=r[0].length,u=[],f=[],{lpNumberOfCoefficients:g=[0,0],linearPredictionBin:d=[0,0],spectrumSize:p=[c,l],numberOfPoints:C=[c,l]}=t,{nbPoints:y=he(p[0],C[0],d[0])/-2,nbCoefficients:b=g[0],nbInputs:D=Math.floor(c-b-Math.max(y,0))}=n,h=a.find(x=>x.name==="flpDimension1");if(h&&(h.value={nbCoefficients:b,nbPoints:y,nbInputs:D}),Math.abs(y)===0||b===0)return;for(let x=0;x<l;x++){let{re:O,im:v}=be({re:r[x].slice(),im:m[x].slice()},{nbCoefficients:b,nbInputs:D,nbPoints:y});u.push(O),f.push(v)}let S=la(u),P=la(f),H={re:{...i,z:u,minZ:S.min,maxZ:S.max},im:{...o,z:f,minZ:P.min,maxZ:P.max}};if(y<0){let{minX:x,maxX:O}=i,v=(O-x)/(c-1);H.re.maxX=O+v*Math.abs(y)}Object.assign(s,H)}function ma(e){return!!(e.info.isComplex&&e.info.isFid)}function bg(e,n){return{once:!0,reduce:n}}var ca={name:"flpDimension1",label:"Fordward-LP Dimension 1",domainUpdateRules:Cg,apply:yg,reduce:bg,isApplicable:ma};import{matrixCreateEmpty as ua,matrixMinMaxZ as fa}from"ml-spectra-processing";var hg={updateXDomain:!0,updateYDomain:!0};function Dg(e,n={}){if(!ga(e))throw new Error("Forward linear prediction on dimension 2 is not applicable on this 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o=0;o<n.length;o++){let a=n[o],r=t[o];for(let m=1;m<i;m++)a[m]*=2,r[m]*=2;for(let m=i+1;m<s;m++)a[m]=0,r[m]=0}return{re:n,im:t}}function ya(e){return Math.max(e*2,Math.min(e*4,1024))}function ba(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=0;t<e.length;t++){let s=Math.abs(e[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=ya(i),r={re:gt({nbRows:o,nbColumns:a}),im:gt({nbRows:o,nbColumns:a})},m={re:gt({nbRows:o,nbColumns:a}),im:gt({nbRows:o,nbColumns:a})};for(let P=0;P<o;P++){let H=r.re[P],x=r.im[P];for(let O=0;O<s.length;O++){let v=s[O];H[v]=e.re.z[v][P],x[v]=-e.im.z[v][P]}H[0]*=.5,x[0]*=.5}Sg(r,{inPlace:!0});let l=jg(r.re),{maxThreshold:c=.75,increaseFactor:u=7,percentToReachMax:f=1,threshold:g=.5,iterations:d=100,istMaxResolution:p=1}=n;ha(r,m,l,g);let C=c-g,y=Math.round(f*d),b=u/y,D=C/Math.tanh(u),h={maskFactors:ba(s,a),keptRe:new Float64Array(s.length),keptIm:new Float64Array(s.length),dirty:new Uint8Array(o).fill(1),rowMax:new Float64Array(o)};for(let P=0;P<=d;P++){pa(r,s,h);let H=vg(h.rowMax);if(H<=p*l/100)break;ha(r,m,H,P>y?c:Math.tanh(P*b)*D+g,h.dirty,h.rowMax)}let S=Ca(m);for(let P=0;P<S.re.length;P++)S.re[P][0]/=.5,S.im[P][0]/=.5;return{re:{...e.re,z:Pg(S.re,i)},im:{...e.im,z:Fg(S.im,i)}}}function ha(e,n,t,s,i,o){let a=t*s,r=e.re,m=n.re;for(let l=0;l<r.length;l++){if(o&&o[l]<=a){i&&(i[l]=0);continue}let c=r[l],u=m[l],f=!1;for(let g=0;g<c.length;g++){let d=c[g];if(d>a){let p=d-a;u[g]+=p,c[g]=a,f=!0}else if(d<-a){let p=d+a;u[g]+=p,c[g]=-a,f=!0}}i&&(i[l]=f?1:0)}}function vg(e){let n=0;for(let t=0;t<e.length;t++){let s=e[t];s>n&&(n=s)}return n}function Pg(e,n){let t=e.length,s=[];for(let i=0;i<n;i++){let o=new Float64Array(t);for(let a=0;a<t;a++)o[a]=e[a][i];s.push(o)}return s}function Fg(e,n){let t=e.length,s=[];for(let i=0;i<n;i++){let o=new Float64Array(t);for(let a=0;a<t;a++)o[a]=-e[a][i];s.push(o)}return s}function jg(e){let n=0,t=0,s=e[0].length;for(let i of e)for(let o=0;o<s;o++){let a=i[o];a>t?t=a:a<n&&(n=a)}return Math.max(t,-n)}var kg={updateXDomain:!0,updateYDomain:!0};function Ag(e){if(!Ha(e))throw new Error("NUS reconstruction requires data with the direct dimension (rows) already FFT-processed (F2 domain).");let{data:n,meta:t={},info:s}=e;if(n.re.z.length!==n.im.z.length||n.re.z[0].length!==n.im.z[0].length)throw new RangeError("real and imaginary data must have the same dimensionality");let i=s.acquisitionScheme?.toLowerCase(),{nuslist:o,NusTD:a}=t,r={re:n.re,im:n.im},m=Mg(a[1]),l={re:[],im:[]};if(i==="echo-antiecho"){m/=2;let f=r.re.z,g=f.length/2,d=[],p=[];for(let h=0;h<g;h++)d.push(f[2*h]),p.push(f[2*h+1]);let C={re:{...r.re,z:d},im:{...r.im,z:p}},y=dn(C,{nusIndices:o,nusLength:m}),b=[],D=y.re.z.length;for(let h=0;h<D;h++)b.push(y.re.z[h],y.im.z[h]);l.re=b;for(let h=0;h<D;h++)l.im.push(xa(y.re.z[h]),xa(y.im.z[h]))}else{let f=dn(r,{nusIndices:o,nusLength:m});l.re=f.re.z,l.im=f.im.z}let c=Da(l.re),u=Da(l.im);e.data={re:{...r.re,z:l.re,minZ:c.min,maxZ:c.max},im:{...r.im,z:l.im,minZ:u.min,maxZ:u.max}}}function Ha(e){let{nuslist:n}=e.meta??{},{isComplex:t,isFtDimensionOne:s,isFt:i}=e.info;return!!(n.length>0&&t&&s&&!i)}function Rg(e,n){return{once:!0,reduce:n}}var Oa={name:"nusDimension2",label:"NUS Reconstruction",domainUpdateRules:kg,apply:Ag,reduce:Rg,isApplicable:Ha};import{Matrix as Ct,MatrixTransposeView as va,WrapperMatrix2D as wg}from"ml-matrix";import{SparseMatrix as yt}from"ml-sparse-matrix";import{matrixCreateEmpty as Ig,xMaxIndex as Tg}from"ml-spectra-processing";function Oe(e){if(["rr","ir","ri","ii"].some(n=>!(n in e)))throw new Error("four quadrants should has ir, ri and ii quadrants")}function dt(e){if(["rr","ri"].some(n=>!(n in e)))throw new Error("Two quadrants should has ri quadrant")}import{reimMatrixPhaseCorrection as 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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 ap(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 rp(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 lp(e,n){let t=xn(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=xn(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 xn(e,n){let{symRatio:t,iteration:s,jAxisKey:{jAxis:i,intensity:o}}=n,a=structuredClone(e),r,m,l,c,u,f=new Array(a.peaks.length);for(let x=0;x<f.length;x++){let O=a.peaks[x];f[x]={...O,x:O[i]*a.observe,intensity:O[o],width:O.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 p=0,C=f.length-1,y=a.delta*a.observe,b=[(f[0].x+f[g-1].x)/2,1],D=Math.min(wr(Math.abs(y-b[0])),n.maxError),h=0;for(let x=0;x<g;x++)d[x]=!0,h+=f[x].intensity;for(;p<=C;){if(d[p]=!0,d[C]=!0,p===C)g>2&&Math.abs(f[p].x-y)>D&&(d[p]=!1);else if(r=Math.max(f[p].intensity,f[C].intensity),m=Math.min(f[p].intensity,f[C].intensity),c=r/m,c>t)f[p].intensity===m?(d[p]=!1,C++):(d[C]=!1,p--);else{let x=Math.abs(f[p].x-y),O=Math.abs(f[C].x-y);Math.abs(x-O)<D?(l=Math.min(f[p].intensity,f[C].intensity),u=Math.min(f[p].width,f[C].width),f[p].intensity=l,f[C].intensity=l,f[p].width=u,f[C].width=u,b=[b[0]+(f[C].x+f[p].x)/2,b[1]+1]):Math.max(x,O)===O?(d[C]=!1,p--):(d[p]=!1,C++)}if(p++,C--,s===1&&(y=Ir(f,d),Number.isNaN(y)))return a.symRank=0,a;D=wr(Math.abs(y-b[0]/b[1]))}for(let x=g-1;x>=0;x--)d[x]===!1&&f.splice(x,1);if(y=Ir(f),Number.isNaN(y))return a.symRank=0,a;a.delta=y/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-y),Math.abs(f[f.length-1-x].x-y)))/(3+Math.max(Math.abs(f[x].x-y),Math.abs(f[f.length-1-x].x-y)))*f[x].intensity,P+=f[x].intensity;S/=P}else f.length===1&&(S=1);let H=0;for(let x of f)H+=x.intensity;if(S-=(h-H)/h*.12,S>.8&&S<.97&&s<2)return xn(a,{...n,maxError:ep,iteration:2});if(f.length>1){let x;for(let O=Math.ceil(f.length/2)-1;O>=0;O--)x=(f[O].x-f[f.length-1-O].x)/2,f[O].x=y+x,f[f.length-1-O].x=y-x}return a.symRank=S,a}function wr(e){let n=e*2.5;return n<.75&&(n=.75),n>3&&(n=3),n}function mp(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=Tr(e[o]),t+=i,s+=i*e[o].x);else for(let o of e)i=Tr(o),t+=i,s+=i*o.x;return s/t}function Tr(e){return Math.abs(e.intensity*e.width*1.57)}function cp(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:m=!1,integralType:l="sum",frequency:c=400,frequencyCluster:u=16,keepPeaks:f=!1,nucleus:g="1H",shape:d={kind:"gaussian"}}=t,p={solvent:s,integrationSum:o,integralType:l,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:C,solventSignals:y}=up(e,n,p),b=le(e,C,p);if(r)for(let h=0;h<b.length;h++)Math.abs(b[h].integralData.value)<r&&b.splice(h,1);if(m){let h,S;for(let P=0;P<b.length;P++){b[P]=Er.compilePattern(b[P],{symRatio:i});let H=b[P];if(H.maskPattern&&H.multiplicity!=="m"&&H.multiplicity!==""){cp(H),h=0,S=0;let x=[];for(let O=H.maskPattern.length-1;O>=0;O--)if(S+=Ee(H.peaks[O],c),!H.maskPattern[O]){let v=H.peaks.splice(O,1)[0];x.push({x:v.x,y:v.intensity,width:v.width,shape:v.shape??d}),H.mask.splice(O,1),H.mask2.splice(O,1),H.maskPattern.splice(O,1),H.nbPeaks--,h+=Ee(v,c)}if(x.length>0){h=h*H.integralData.value/S,H.integralData.value-=h;let O=[];for(let F=x.length-1;F>=0;F--)O.push(x[F]);p.integrationSum=Math.abs(h);let v=le(e,O,p);for(let F of v)b.push(F)}}}Dt(b,o)}if(b.push(...y),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},H={delta:S.delta,kind:S.kind||"signal",multiplicity:S.multiplicity,assignment:S.assignment,peaks:S.peaks.map(x=>{let{intensity:O,...v}=x;return{y:O,...v}})};S.nmrJs&&(H.js=S.nmrJs),P.signals=[H],D[h]=P}if(a&&(D=Nr(D,c)),!f)for(let h of D)for(let S of h.signals||[])delete S.peaks;return D}function up(e,n,t){let s=[],i=[];for(let c of n)["nmrSolvent","residualSolvent"].includes(c.kind||"")?s.push(c):i.push(c);if(s.length===0)return{peaks:i,solventSignals:[]};let{solvent:a,...r}=t,l=le(e,s,{...r,frequencyCluster:50}).map(c=>({...c,assignment:a}));return{peaks:i,solventSignals:l}}import{xMaxValue as fp}from"ml-spectra-processing";var zr=[{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 gp(e,n){let{frequency:t,solventFeatures:s,tolerance:i=.1,minScore:o=.99}=n,{delta:a,js:r}=s.ranges[0].signals[0],m=hp(r[0],t),l=e.map(yp),c=pp(l,m,{delta:a,minScore:o,tolerance:i});if(c)for(let u of c.peaks){let f=l.findIndex(g=>g.id===u.id);l[f].kind="nmrSolvent"}return l}function Lr(e,n){let{solvent:t="",logger:s,...i}=n,o=dp(t);return o?gp(e,{...i,solventFeatures:o}):(s&&s.error(`There is not support for solvent: ${t}`),e)}function dp(e){let n=e.toLocaleLowerCase();return n==="(cd3)2so"&&(n="dmso"),zr.find(s=>s.solvent===n)}function pp(e,n,t){let{delta:s,minScore:i=.7,tolerance:o=.1}=t,a=n.toSorted((g,d)=>g.x-d.x),[r,m=r]=[a[0],a.at(-1)],l=s+r.x-o,c=s+m.x+o,u=e.filter(g=>g.x>=l&&g.x<=c).toSorted((g,d)=>g.x-d.x),f;for(let g of u){let d=a.findIndex(H=>H.x===0);if(d===-1||Math.abs(g.x-s)>=o)continue;let p=a.slice(0,d),C=a.slice(d+1),y=u.filter(H=>H.x<g.x),b=u.filter(H=>H.x>g.x),D=Br(p,y,g,o),h=Br(C,b,g,o);if(!D||!h)continue;let S=[...D.peaks,g,...h.peaks],P=bp(S,a,g);P>=i&&(!f||P>f.score)&&(f={peaks:S,centerPeak:g,score:P})}return f}function Br(e,n,t,s){if(e.length===0)return{peaks:[],score:0};let i=Math.max(Math.abs(t.y),Number.EPSILON),o=[],a=n.map(()=>({score:-1/0,previousIndex:-1}));for(let c=0;c<e.length;c++){let u=e[c],f=n.map(()=>({score:-1/0,previousIndex:-1})),g={score:-1/0,index:-1};for(let d=0;d<n.length;d++){d>0&&a[d-1].score>g.score&&(g={score:a[d-1].score,index:d-1});let p=n[d],C=t.x+u.x;if(Math.abs(p.x-C)>=s)continue;let y=Cp(p,u,t,i);c===0?f[d]={score:y,previousIndex:-1}:g.index!==-1&&(f[d]={score:g.score+y,previousIndex:g.index})}o.push(f),a=f}let r=-1,m=-1/0;for(let c=0;c<a.length;c++)a[c].score>m&&(m=a[c].score,r=c);if(r===-1)return;let l=[];for(let c=o.length-1;c>=0;c--)l.unshift(n[r]),r=o[c][r].previousIndex;return{peaks:l,score:m}}function Cp(e,n,t,s){let i=Math.abs(e.x-t.x-n.x),o=Math.abs(e.y/s*100-n.y),a=Math.max(0,1-i),r=Math.max(0,1-o/100);return(a+r)/2}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 m=0;m<a;m++){let l=Math.abs(i[m].x-o[m].x),c=Math.abs(i[m].y-o[m].y),u=Math.max(0,1-l),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 m=Math.abs(i[r].x-o[r].x),l=Math.abs(i[r].y-o[r].y),c=Math.max(0,1-m),u=Math.max(0,1-l/100);a+=(c+u)/2}return a/i.length}}function hp(e,n){let{spin:t,nbCouplings:s,coupling:i}=e,o=Dp(s,t),a=i/n,r=-(o.length-1)/2*a,m=[],l=fp(o);for(let c=0;c<o.length;c++)m.push({y:o[c]/l*100,x:r+a*c});return m}function Dp(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:m}=t,l=te(e,s);return o&&(l=Lr(l,{solvent:m,frequency:a,tolerance:1})),je(e,l,{shape:r,solvent:m,...{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 xp={"\u2080":"0","\u2081":"1","\u2082":"2","\u2083":"3","\u2084":"4","\u2085":"5","\u2086":"6","\u2087":"7","\u2088":"8","\u2089":"9"};function Hn(e){return e.replaceAll(/[₀₁₂₃₄₅₆₇₈₉]/g,t=>xp[t])}var Me={};for(let e of ui){let{names:n=[],ranges:t}=e,s=Hn(e.solvent).toLocaleLowerCase();Me[s]||(Me[s]={});let i=Me[s],o=n.map(Hn);for(let a of o){i[a]||(i[a]=[]);let r=i[a];for(let{signals:m=[]}of t)for(let l of m){let{delta:c,assignment:u="",js:f=[],multiplicity:g=""}=l;r.push({shift:c,proton:u,coupling:f.length>0?f[0].coupling:0,multiplicity:g})}}}var Hp=["water"];function Yr(e,n={}){let{error:t=.025,solvent:s,frequency:i=400}=n,o=structuredClone(e),a=Sp(s);if(!a)return o;for(let r=o.length-1;r>=0;r--){let m=o[r];Op({...m,width:m.width/i},a,t)&&(o[r].kind="impurity")}return o}function Op(e,n,t){let s=t+e.width;for(let i of Hp){let o=n[i];for(let a of o)if(Math.abs(a.shift-e.x)<s)return!0}return!1}function Sp(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:m}=t,l=te(e,s);return o&&(l=Yr(l,{...t,frequency:a})),je(e,l,{compile:!0,shape:r,solvent:m,...i})}function FO(e,n){let{from:t,to:s,sgOptions:i}=n.peakPicking,{fromIndex:o,toIndex:a}=vp(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:Pp(e,{fromIndex:o,toIndex:a}).x,multiplicity:"",js:[]}]}];let{ranges:m={}}=n,{nucleus:l=""}=m;switch(l){case"1H":return Wr(e,n);case"13C":return Xr(e,n);default:return qr(e,n)}}import{BaseRegression as Fp}from"ml-regression-base";import{SimpleLinearRegression as jp}from"ml-regression-simple-linear";import{xyCheck as Mp}from"ml-spectra-processing";function RO(e,n){Mp(e,{minLength:2});let{x:t,y:s}=e,{gyromagneticRatio:i,gradientPulseDuration:o,timeCorrection:a}=n,r=new Float64Array(t.length),m=new Float64Array(t.length);for(let d=0;d<t.length;d++)r[d]=Math.log(s[d]),m[d]=t[d]**2;let l=new jp(m,r),{slope:c,intercept:u}=l.toJSON(),f=-c/a/(i*o)**2,g=Math.exp(u);return{regression:new On(f,g,n),coefficient:f,signalAbsenseDiffussion:g}}var On=class extends Fp{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 kp}from"ml-levenberg-marquardt";import{BaseRegression as Ap}from"ml-regression-base";import{xyCheck as Rp}from"ml-spectra-processing";var Np={damping:1.5,maxIterations:100,errorTolerance:1e-8};function EO(e,n={}){Rp(e,{minLength:2});let{optimization:t={}}=n,{options:s={},shapeFunc:i=wp}=t,{x:o,y:a}=e,r=o.length-1,m=o[r],l=a[r],c=[a[0]-a[0]*.5,0],u=[l+l*.5,m],f=[l,(c[1]+u[1])*.5],g=kp(e,i,{initialValues:f,minValues:c,maxValues:u,...Np,...s}),[d,p]=g.parameterValues;return{relaxationT1:p,fullMagnetization:d,regression:new Sn(d,p)}}function wp(e){let[n,t]=e;return s=>n*(1-2*Math.exp(-s/t))}var Sn=class extends Ap{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 Tp}from"ml-spectra-processing";function XO(e){Tp(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 Ep}from"ml-gsd";function UO(e,n,t){let{frequency:s}=t,i=ve(n,{frequency:s}),o=Ep(e,i,t);return Fe(o,{frequency:s,output:o})}import{optimizePeaks as zp}from"ml-gsd";var Zr=[{groupingFactor:10,optimization:{kind:"lm",options:{maxIterations:20,errorTolerance:.001}},parameters:{fwhm:{optimize:!0,min:e=>(e.shape?.fwhm??0)/2,max:e=>(e.shape?.fwhm??0)*2},mu:{optimize:!1},x:{optimize:!1},y:{optimize:!0,init:e=>e.y*.8}}},{groupingFactor:10,optimization:{kind:"lm",options:{maxIterations:20,errorTolerance:5e-4}},parameters:{fwhm:{optimize:!0,min:e=>(e.shape?.fwhm??0)/2,max:e=>(e.shape?.fwhm??0)*2},mu:{optimize:!1},x:{optimize:!1},y:{optimize:!0}}},{groupingFactor:10,optimization:{kind:"lm",options:{maxIterations:20,errorTolerance:1e-5}},parameters:{fwhm:{optimize:!0,min:e=>(e.shape?.fwhm??0)/2,max:e=>(e.shape?.fwhm??0)*2},mu:{optimize:!0},x:{optimize:!1},y:{optimize:!0}}},{groupingFactor:10,optimization:{kind:"lm",options:{maxIterations:20,errorTolerance:5e-4}},parameters:{fwhm:{optimize:!0,min:e=>(e.shape?.fwhm??0)/3,max:e=>(e.shape?.fwhm??0)*3},mu:{optimize:!0},x:{optimize:!0},y:{optimize:!0}}},{groupingFactor:10,optimization:{kind:"lm",options:{maxIterations:20,errorTolerance:1e-4}},parameters:{fwhm:{optimize:!0,min:e=>(e.shape?.fwhm??0)/2,max:e=>(e.shape?.fwhm??0)*2},mu:{optimize:!1},x:{optimize:!0},y:{optimize:!0}}},{groupingFactor:10,optimization:{kind:"lm",options:{maxIterations:20,errorTolerance:1e-8}},parameters:{fwhm:{optimize:!0,min:e=>(e.shape?.fwhm??0)/2,max:e=>(e.shape?.fwhm??0)*2},mu:{optimize:!0},x:{optimize:!0},y:{optimize:!0}}}];function 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checkIntegralKind,FD as checkMultiplicity,zs as correlationApi,tt as couplingACSPatterns,en as couplingPatterns,me as createApodizationWindowData,xc as default1DApodization,ae as ensureValidSignalKind,$o as fftDirectDimension,ia as fftIndirectDimension,$a as findMultiplet,ar as findPivot,YC as get13CAssignments,rt as get1DErrorFactor,BC as get1HAssignments,Za as get2DErrorFactor,My as getAssignments,Z6 as getBaselineAnchors,S6 as getBaselineZones,go as getBaselineZonesByDietrich,h3 as getDatabase,sC as getFrequency,ln as getPeakDelta,Ne as getRelativeFrequency,xe as getShiftX,rr as isEmptyMolecule,mx as isMolfileNotEmpty,Co as isRangeExists,Ua as isZoneExists,yo as mapIntegrals,bo as mapPeaks,Do as mapRanges,Ga as mapZones,xx as markSolventPeaks,hD as matrixToBoxPlot,SD as matrixToStocsy,FH as normalizeNucleus,uH as optimizeSignals,o3 as parseCT,ZD as peakToXY,Qa as peaksToFID,Ka as peaksToXY,V as predict,HC as predictSpectra,ui as protonImpurities,nt as rangeFromSignal,Nx as rangesToACS,Ix as rangesToTSV,Lx as rangesToXY,ye as reimComplexBackwardLinearPrediction,AH as resurrect,Ht as signalJoinCouplings,$m as signalKindLabelMapping,et as signalKindsToInclude,ut as signalMultiplicityPattern,ss as signals2DToZ,pH as signalsJoin,xH as signalsToFID,SH as signalsToRanges,Ue as signalsToXY,Qn as simulate1D,ir as solventSuppression,Ce as splitPatterns,RD as translateMultiplet,xo as updateIntegralsRelativeValues,y8 as updatePeaksRelativeValues,So as updateRanges,Oo as updateRangesRelativeValues,wH as xBackwardLinearPrediction,Yi as xForwardLinearPrediction,zH as xreimMultipletAnalysis,to as xreimTrim,te as xyAutoPeaksPicking,FO as xyAutoRangesPicking,ji as xyBaselineCalculation,RO as xyCalculateDiffussionCoefficient,EO as xyCalculateT1,sS as xyGetPivot,XO as xyKineticFirstOrder,UO as xyPeaksOptimization,QO as xyPeaksOptimizationByStages,Fa as xyzAutoPhaseCorrection,nl as xyzAutoSignalsPicking,OS as xyzAutoZonesPicking,Cn as xyzPhaseCorrection,PS as xyzZoneIntegration,Ft as xyzZonesIntegration};