npm - nmr-processing - Versions diffs - 12.2.0 → 12.3.0 - Mend

nmr-processing 12.2.0 → 12.3.0

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package/nmr-processing.mjs CHANGED Viewed

	@@ -1 +1 @@
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nt(t,e){let{re:n,im:s}=t,{nbCoefficients:i,nbPoints:o,nbInputs:a=n.length}=e,l=Math.abs(o),r=o<0?l:0,m=2Math.ceil((a+l+i)/2);if(n.length<m-r)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${n.length})`);let c=new Float64Array(2m),g=n.length-m+r;for(let p=0;p<m-r;p++)c.set([n[g+p],s[g+p]],2p);_e(c,{nbInputs:a2,nbCoefficients:i,nbPoints:l2,output:c});let C=new Float64Array(n.length+r),u=new Float64Array(r+s.length);o<0?(C.set(n),u.set(s)):(C.set(n.slice(0,n.length-o)),u.set(s.slice(0,s.length-o)));for(let p=0;p<2l;p+=2)C[C.length-1-(p>>1)]=c[c.length-2-p],u[C.length-1-(p>>1)]=c[c.length-1-p];return{re:C,im:u}}function et(t,e,n){let s=2t,i=2e;if(n===0){if(s<e)return 0;if(e<s&&s<i)return e;if(i<s)return n-e}return e<n?n-e:0}var Ze="forwardLinearPrediction",tl="Forward Linear Prediction Filter",nl={updateXDomain:!0,updateYDomain:!0};function el(t,e={}){if(!Ue(t))throw new Error("Digital Filter is not applicable on this 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i=t.filters?.find(u=>u.name==="digitalFilter"&&u.flag),o=i?Math.floor(i.value.digitalFilterValue):0,{re:a,im:l}=st(t.data,{pointsToShift:o,nbPoints:s}),r=new Float64Array(s),m=Math.min(s,t.data.re.length),{x:c}=t.data;r.set(c.slice(0,m-o));let g=c[1]-c[0],C=c[m-o-1];for(let u=m-o;u<s;u++)C+=g,r[u]=C;t.data={...t.data,re:a,im:l,x:r}}function ns(t){return!!(t.info?.isComplex&&t.info?.isFid)}function Nl(t,e){return delete e.factor,{once:!0,reduce:e}}var xt={apodization:mn,backwardLinearPrediction:cn,forwardLinearPrediction:yn,exclusionZones:fn,signalProcessing:Dn,baselineCorrection:gn,digitalFilter:Cn,equallySpaced:pn,fft:dn,phaseCorrection:hn,shiftX:Hn,zeroFilling:On};var xn={};A(xn,{DOMAIN_UPDATE_RULES:()=>Rl,apply:()=>Fl,id:()=>jl,isApplicable:()=>ss,name:()=>Ml,reduce:()=>Al});import{matrixMinMaxZ as es}from"ml-spectra-processing";var jl="apodizationDimension1",Ml="Apodization on Dimension 1",Rl={updateXDomain:!0,updateYDomain:!0};function Fl(t,e={}){if(!ss(t))throw new 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vn={};A(vn,{DOMAIN_UPDATE_RULES:()=>ql,apply:()=>Xl,id:()=>rs,isApplicable:()=>ms,name:()=>zl,reduce:()=>Bl});import{matrixMinMaxZ as ls}from"ml-spectra-processing";var rs="blpDimension1",zl="Backward-LP Dimension 1",ql={updateXDomain:!0,updateYDomain:!0};function Xl(t,e={}){if(!ms(t))throw new Error("Backward Linear Prediction on dimension 1 is not applicable on this data");let{data:{re:n,im:s},info:i}=t,o=n.z,a=s.z,l=o.length,r=o[0].length,m=[],c=[],{lpNumberOfCoefficients:g=[15,15],tdOff:C=[0,0]}=i,{nbCoefficients:u=g[0],nbPoints:p=C[0]/2,nbInputs:d=Math.floor(r-(p<0?0:p)-u)}=e;if(p===0\|\|u===0)return;let f=t.filters.find(h=>h.name===rs);f&&(f.value={nbCoefficients:u,nbPoints:p,nbInputs:d});for(let h=0;h<l;h++){let{re:D,im:S}=tt({re:o[h],im:a[h]},{nbInputs:d,nbPoints:p,nbCoefficients:u});m.push(D),c.push(S)}let y=ls(m),v=ls(c),x={re:{...n,z:m,minZ:y.min,maxZ:y.max},im:{...s,z:c,minZ:v.min,maxZ:v.max}};if(p<0){let h=o[0].length,{minX:D,maxX:S}=n,O=(S-D)/(h-1);x.re.maxX=S+OMath.abs(p)}Object.assign(t.data,x)}function ms(t){return!!(t.info.isComplex&&t.info.isFid)}function Bl(){return{once:!0,reduce:void 0}}var Sn={};A(Sn,{DOMAIN_UPDATE_RULES:()=>Yl,apply:()=>Ll,id:()=>Cs,isApplicable:()=>us,name:()=>Wl,reduce:()=>_l});import{matrixCreateEmpty as cs,matrixMinMaxZ as gs}from"ml-spectra-processing";var Cs="blpDimension2",Wl="Backward-LP Dimension 2",Yl={updateXDomain:!0,updateYDomain:!0};function Ll(t,e={}){if(!us(t))throw new Error("Backward Linear Prediction on dimension 2 is not applicable on this data");let{info:n,data:{re:s,im:i}}=t,o=s.z,a=i.z,l=o.length,r=o[0].length,{lpNumberOfCoefficients:m=[15,15],tdOff:c=[0,0]}=n,{nbCoefficients:g=m[1],nbPoints:C=c[1]/2,nbInputs:u=Math.floor(l-g-(C<0?0:C))}=e;if(C===0\|\|g===0)return;let p=t.filters.find(D=>D.name===Cs);p&&(p.value={nbCoefficients:g,nbPoints:C,nbInputs:u});let d=C<0?-1C:0,f=cs({nbRows:l+d,nbColumns:r}),y=cs({nbRows:l+d,nbColumns:r});for(let D=0;D<r;D++){let{re:S,im:O}=tt({re:k(o,D),im:k(a,D)},{nbInputs:u,nbPoints:C,nbCoefficients:g});E(f,S,D),E(y,O,D)}let v=gs(f),x=gs(y),h={re:{...s,z:f,minZ:v.min,maxZ:v.max},im:{...i,z:y,minZ:x.min,maxZ:x.max}};if(C<0){let{minY:D,maxY:S}=s,O=(S-D)/(l-1),H=S+Od;h.re.maxY=H,h.im.maxY=H}Object.assign(t.data,h)}function us(t){return!!(t.info.isComplex&&t.info.isFid)}function _l(){return{once:!0,reduce:void 0}}var Pn={};A(Pn,{DOMAIN_UPDATE_RULES:()=>Ul,apply:()=>Jl,id:()=>fs,isApplicable:()=>ds,name:()=>Zl,reduce:()=>Vl});function ps(t,e){let{digitalFilterValue:n=0}=e,s=new Float64Array(t.re),i=new Float64Array(t.im),o=Math.floor(n),a=0;o+=0;let l=new Float64Array(s.length),r=new Float64Array(i.length);return l.set(s.slice(o)),l.set(s.slice(a,o),s.length-o),r.set(i.slice(o)),r.set(i.slice(a,o),i.length-o),{re:l,im:r}}var fs="digitalFilter2D",Zl="Digital filter on Dimension 1",Ul={updateXDomain:!1,updateYDomain:!1};function Jl(t,e={}){if(!ds(t))throw new Error("Digital filter on dimension 1 is not applicable on this data");let{data:{re:n,im:s}}=t,i=n.z,o=s.z,a=i.length,l=[],r=[],{digitalFilterValue:m}=e;if(!m\|\|m===0)return;let c=t.filters.find(g=>g.name===fs);c&&(c.value={digitalFilterValue:m});for(let g=0;g<a;g++){let{re:C,im:u}=ps({re:i[g],im:o[g]},{digitalFilterValue:m});l.push(C),r.push(u)}Object.assign(t.data.re,{z:l}),Object.assign(t.data.im,{z:r})}function ds(t){return!!(t.info.isComplex&&t.info.isFid)}function Vl(){return{once:!0,reduce:void 0}}var jn={};A(jn,{DOMAIN_UPDATE_RULES:()=>er,apply:()=>sr,id:()=>tr,isApplicable:()=>vs,name:()=>nr,reduce:()=>ir});import{xEnsureFloat64 as bs}from"ml-spectra-processing";import{Matrix as Hs}from"ml-matrix";import{reimFFT as Gl,reimPhaseCorrection as Ds,xMultiply as $l}from"ml-spectra-processing";import{xMean as ys}from"ml-spectra-processing";function hs(t,e={}){let{digitalFilterValue:n=0}=e,s=t.re.length,i=new Float64Array(t.re),o=new Float64Array(t.im),a=ys(t.re.slice(s.75>>0,s-n)),l=ys(t.im.slice(s.75>>0,s-n));for(let r=n;r<s-n;r++)i[r]-=a,o[r]-=l;return{re:i,im:o}}function Os(t,e={}){let{re:n,im:s}=t,i=n.length,o=n[0].length,{reverse:a,digitalFilterValue:l=0}=e,r=new Hs(i,o),m=new Hs(i,o),{phaseCorrection:c={}}=e,{ph0:g,ph1:C,mode:u="no"}=c;for(let p=0;p<i;p++){let d={re:n[p],im:a?$l(s[p],-1):s[p]};Object.assign(d,hs(d,{digitalFilterValue:l})),Object.assign(d,Gl(d,{applyZeroShift:!0}));let f=lMath.PI2;f>0&&Object.assign(d,Ds(d,0,-f,{reverse:!0})),u==="pk"&&g!==void 0&&C!==void 0&&Object.assign(d,Ds(d,gMath.PI/180,CMath.PI/180,{reverse:!0})),r.setRow(p,d.re),m.setRow(p,d.im)}return{re:r,im:m}}import{xAdd as Kl,xMultiply as Ql,xSubtract as Nn}from"ml-spectra-processing";function xs(t){let{re:{z:e},im:{z:n}}=t,s=[],i=[];for(let o=0;o<e.length;o+=2){let a=e[o],l=n[o],r=e[o+1],m=n[o+1];s.push(Nn(Ql(m,-1),l)),s.push(Nn(r,a)),i.push(Kl(r,a)),i.push(Nn(m,l))}return{re:s,im:i}}var tr="fftDimension1",nr="FFT Dimension 1",er={updateXDomain:!0,updateYDomain:!0};function sr(t,e){if(!vs(t))throw new Error("fft dimension 1 not applicable on this data");let{data:n,info:s}=t,{digitalFilter:i=0,reverse:o=[!1,!1]}=s,a=s.acquisitionScheme.toLowerCase();if(n.re.z.length!==n.im.z.length\|\|n.re.z[0].length!==n.im.z[0].length)throw new RangeError("real and imaginary data must have the same dimensionality");let l=a==="echo-antiecho"?xs(n):{re:n.re.z,im:n.im.z},r=Os(l,{acquisitionScheme:a,...e,reverse:o[0],digitalFilterValue:i});t.data.re.z=r.re.to2DArray().map(bs),t.data.im.z=r.im.to2DArray().map(bs)}function vs(t){return!!(t.info.isComplex&&t.info.isFid)}function ir(){return{once:!0,reduce:void 0}}var Mn={};A(Mn,{DOMAIN_UPDATE_RULES:()=>ur,apply:()=>pr,id:()=>gr,isApplicable:()=>js,name:()=>Cr,reduce:()=>dr});import{matrixMinMaxZ as cr}from"ml-spectra-processing";import{Matrix as it}from"ml-matrix";import{reimAbsolute as or,reimFFT as ar,reimPhaseCorrection as lr,xMultiply as rr}from"ml-spectra-processing";function Ps(t,e){let n={re:it.checkMatrix(t.re),im:it.checkMatrix(t.im)},s=n.re.rows,i=n.re.columns,{acquisitionScheme:o,reverse:a}=e,l={...e},r={};if(o==="notPhaseSensitive"){let m=new it(s,i),c=new it(s,i);for(let g=0;g<i;g++){let C={re:n.re.getColumn(g),im:a\|\|o==="notPhaseSensitive"?rr(n.im.getColumn(g),-1):n.im.getColumn(g)};C.re[0]=.5,C.im[0]=.5;let{re:u,im:p}=Ss(C,l);m.setColumn(g,u),c.setColumn(g,p)}r.rr=m,r.ir=c}else for(let m in n){let c=o==="SEQ"?s:s/2,g=new it(c,i),C=new it(c,i);for(let u=0;u<i;u++){let p=mr(n[m],{acquisitionScheme:o,index:u,reverse:a});p.re[0]=.5,p.im[0]=.5;let{re:d,im:f}=Ss(p,l);g.setColumn(u,d),C.setColumn(u,f)}m==="re"?(r.rr=g,r.ri=C):(r.ir=g,r.ii=C)}return r}function Ss(t,e){let{acquisitionScheme:n,phaseCorrection:s={}}=e;t.re[0]=.5,t.im[0]=.5;let i=ar(t,{applyZeroShift:n!=="SEQ"}),{mode:o,ph0:a,ph1:l}=s;return(o&&o==="mc"\|\|n==="notPhaseSensitive")&&Object.assign(i,{re:or(i),im:new Float64Array(t.re.length)}),o==="pk"&&a!==void 0&&l!==void 0&&Object.assign(i,lr(i,aMath.PI/180,lMath.PI/180)),i}function mr(t,e){let{index:n}=e,s=(e.acquisitionScheme\|\|"").toLocaleLowerCase();if(s==="seq")return{re:t.getColumn(n),im:new Float64Array(t.rows)};let i=t.rows/2,o=new Float64Array(i),a=new Float64Array(i);if(e.reverse\|\|s==="notphasesensitive")for(let r=0;r<i;r++)o[r]=t.get(2r,n),a[r]=-t.get(2r+1,n);else for(let r=0;r<i;r++)o[r]=t.get(2r,n),a[r]=t.get(2r+1,n);if(["states-tppi","tppi"].some(r=>s===r))for(let r=0;r<i;r+=2)o[r]=-1,a[r]=-1;return{re:o,im:a}}function Ns(t){let e=[],n=[];for(let s=0;s<t.baseFrequency.length;s++){let i=t.baseFrequency[s],o=t.frequencyOffset[s],a=t.spectralWidth[s],l=o/i;e.push(l-a.5),n.push(l+a.5)}return{minX:e[0],maxX:n[0],minY:e[1],maxY:n[1]}}var gr="fftDimension2",Cr="FFT Dimension 2",ur={updateXDomain:!0,updateYDomain:!0};function pr(t,e){if(!js(t))throw new Error("fft dimension 2 not applicable on this data");let{data:n,info:s}=t,i=s.acquisitionScheme;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 o={re:n.re.z,im:n.im.z},{reverse:a=[!1,!1]}=s,l=Ps({re:o.re,im:o.im},{reverse:a[1],acquisitionScheme:i,...e});t.data={...fr(l,s)};let{isFid:r,isComplex:m,...c}=s;t.info={...c,isFt:!0}}function fr(t,e){let n={},{acquisitionScheme:s}=e,i=Ns(e),o=a=>{for(let l of a){let r=Object.values(t[l])[0],{min:m,max:c}=cr(r);n[l]={z:r,maxZ:c,minZ:m,...i}}return n};return o(s==="notPhaseSensitive"?["rr","ir"]:["rr","ir","ri","ii"])}function js(t){return!!(t.info.isComplex&&t.info.isFid)}function dr(){return{once:!0,reduce:void 0}}var Rn={};A(Rn,{DOMAIN_UPDATE_RULES:()=>hr,apply:()=>Hr,id:()=>Rs,isApplicable:()=>Fs,name:()=>yr,reduce:()=>Dr});import{matrixMinMaxZ as Ms}from"ml-spectra-processing";var Rs="flpDimension1",yr="Fordward-LP Dimension 1",hr={updateXDomain:!0,updateYDomain:!0};function Hr(t,e={}){if(!Fs(t))throw new Error("Forward Linear Prediction on dimension 1 is not applicable on this data");let{info:n,data:{re:s,im:i}}=t,o=s.z,a=i.z,l=o.length,r=o[0].length,m=[],c=[],{lpNumberOfCoefficients:g=[0,0],linearPredictionBin:C=[0,0],spectrumSize:u=[r,l],numberOfPoints:p=[r,l]}=n,{nbPoints:d=et(u[0],p[0],C[0])/-2,nbCoefficients:f=g[0],nbInputs:y=Math.floor(r-f-(d<0?0:d))}=e,v=t.filters.find(S=>S.name===Rs);if(v&&(v.value={nbCoefficients:f,nbPoints:d,nbInputs:y}),Math.abs(d)===0\|\|f===0)return;for(let S=0;S<l;S++){let{re:O,im:H}=nt({re:o[S].slice(),im:a[S].slice()},{nbCoefficients:f,nbInputs:y,nbPoints:d});m.push(O),c.push(H)}let x=Ms(m),h=Ms(c),D={re:{...s,z:m,minZ:x.min,maxZ:x.max},im:{...i,z:c,minZ:h.min,maxZ:h.max}};if(d<0){let{minX:S,maxX:O}=s,H=(O-S)/(r-1);D.re.maxX=O+HMath.abs(d)}Object.assign(t.data,D)}function Fs(t){return!!(t.info.isComplex&&t.info.isFid)}function Dr(){return{once:!0,reduce:void 0}}var Fn={};A(Fn,{DOMAIN_UPDATE_RULES:()=>xr,apply:()=>br,id:()=>Is,isApplicable:()=>Ts,name:()=>Or,reduce:()=>vr});import{matrixCreateEmpty as As,matrixMinMaxZ as ws}from"ml-spectra-processing";var Is="flpDimension2",Or="Fordward-LP Dimension 2",xr={updateXDomain:!0,updateYDomain:!0};function br(t,e={}){if(!Ts(t))throw new Error("Forward Linear Prediction on dimension 2 is not applicable on this data");let{info:n,data:{re:s,im:i}}=t,o=s.z,a=i.z,l=o.length,r=o[0].length,{lpNumberOfCoefficients:m=[0,0],linearPredictionBin:c=[0,0],spectrumSize:g=[r,l],numberOfPoints:C=[r,l]}=n,{nbPoints:u=et(g[1],C[1],c[1])/-2,nbCoefficients:p=m[1],nbInputs:d=Math.floor(l-p-(u<0?0:u))}=e,f=t.filters.find(O=>O.name===Is);if(f&&(f.value={nbCoefficients:p,nbPoints:u,nbInputs:d}),Math.abs(u)===0\|\|p===0)return;let y=u<0?-1u:0,v=As({nbRows:l+y,nbColumns:r}),x=As({nbRows:l+y,nbColumns:r});for(let O=0;O<r;O++){let{re:H,im:b}=nt({re:k(o,O),im:k(a,O)},{nbPoints:u,nbCoefficients:p,nbInputs:d});E(v,H,O),E(x,b,O)}let h=ws(v),D=ws(x),S={re:{...s,z:v,minZ:h.min,maxZ:h.max},im:{...i,z:x,minZ:D.min,maxZ:D.max}};Object.assign(t.data,S)}function Ts(t){return!!(t.info.isComplex&&t.info.isFid)}function vr(){return{once:!0,reduce:void 0}}var Tn={};A(Tn,{DOMAIN_UPDATE_RULES:()=>kr,apply:()=>Er,id:()=>Ls,isApplicable:()=>_s,name:()=>Tr,reduce:()=>zr});import St,{MatrixTransposeView as zs,WrapperMatrix2D as Nr}from"ml-matrix";import{SparseMatrix as Pt}from"ml-sparse-matrix";import{matrixCreateEmpty as jr,xMaxIndex as Mr}from"ml-spectra-processing";function ot(t){if(["rr","ir","ri","ii"].some(e=>!(e in t)))throw new Error("four quadrants should has ir, ri and ii quadrants")}function bt(t){if(["rr","ri"].some(e=>!(e in t)))throw new Error("Two quadrants should has ri quadrant")}import{reimPhaseCorrection as Pr}from"ml-spectra-processing";import ks from"ml-matrix";import{xEnsureFloat64 as Sr}from"ml-spectra-processing";function An(t){return{z:t.to2DArray().map(Sr),maxZ:t.max(),minZ:t.min()}}function at(t,e){let{applyPhaseCorrection:n,keys:{re:s,im:i}}=e,o=n({re:ks.checkMatrix(t[s]?.z\|\|[[]]),im:ks.checkMatrix(t[i]?.z\|\|[[]])},e),a={};return a[s]={...t[s],...An(o.re)},a[i]={...t[i],...An(o.im)},{...t,...a}}function vt(t,e){bt(t);let n=at(t,{...e,applyPhaseCorrection:Es,keys:{re:"rr",im:"ir"}});return"ri"in n&&"ii"in n?(ot(n),at(n,{...e,applyPhaseCorrection:Es,keys:{re:"ri",im:"ii"}})):n}function Es(t,e){let n=e.ph0z,s=e.ph1z,i=t.re.rows;for(let o=0;o<i;o++){let{re:a,im:l}=Pr({re:t.re.getRow(o),im:t.im.getRow(o)},n,s);t.re.setRow(o,a),t.im.setRow(o,l)}return t}function Xs(t,e={}){bt(t);let n=qs({re:t.rr.z,im:t.ir.z},e),s=vt(t,n);ot(s);let i=qs({re:s.rr.z,im:s.ri.z},{transpose:!0,...e});return{horizontal:n,vertical:i}}function qs(t,e={}){let{absolute:n,phases:s,threshold:i,nonZeros:o}=Ar(t,e),a=Bs(n,s,i),{columns:l,rows:r,values:m}=o,c=Mr(m),g={x:l[c],y:r[c]};return Rr(a,{pivot:g,absolute:n,phases:s,threshold:i})}function Rr(t,e){let n=-30,s=30,i=8,o=Number.MAX_SAFE_INTEGER,a=Number.MAX_SAFE_INTEGER,{pivot:l,absolute:r}=e,{x:m}=l,{columns:c}=r,g=0,C=30,u=Fr(e);for(;i>0&&g!==o;){o=g;for(let d=n;d<=s+1;d+=C){let f=t([u-dm/c,d]);f<a&&([a,g]=[f,d])}n=u+Math.sign(u)C,s=n,i--}n=g-C,s=g+C;let p=5;for(i=5,o=Number.MAX_SAFE_INTEGER;i>0;){o=g;let d=(s-n)/(p-1);for(let f=n;f<=s+1;f+=d){let y=t([u-fm/c,f]);y<a&&([a,g]=[y,f])}n=g-d,s=g+d,i--}return{ph0:u-gm/c,ph1:g}}function Fr(t){let{pivot:n,absolute:s,phases:i,threshold:o}=t,{rows:a,columns:l}=s,r=new Pt(a,l,{threshold:0}),m=new Pt(a,l,{threshold:0}),{x:c,y:g}=n;for(let H=g-40;H<g+40;H++)for(let b=c-40;b<c+40;b++)r.set(H,b,s.get(H,b)),m.set(H,b,i.get(H,b));let C=Bs(r,m,o),u=-15,p=15,d=12,f=0,y=Number.MAX_SAFE_INTEGER,v=Number.MAX_SAFE_INTEGER,x=15;for(;d>0&&f!==y;){y=f;for(let H=u;H<p+1;H+=x){let b=C([H,0]);b<=v&&([v,f]=[b,H])}u=f+Math.sign(f)x,p=u,d--}u=f-15,p=f+15;let h=5;for(d=5;d>0;){let 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wn(t,e){ot(t);let{quad:n}=e;return n==="imag"?at(t,{...e,applyPhaseCorrection:Ws,keys:{re:"ir",im:"ii"}}):at(t,{...e,applyPhaseCorrection:Ws,keys:{re:"rr",im:"ri"}})}function Ws(t,e){let n=e.ph0z,s=e.ph1z,i=t.re.columns;for(let o=0;o<i;o++){let{re:a,im:l}=Ir({re:t.re.getColumn(o),im:t.im.getColumn(o)},n,s);t.re.setColumn(o,a),t.im.setColumn(o,l)}return t}function In(t,e){let n=t,{horizontal:s,vertical:i}=e;return Ys(s)&&(n=vt(n,s)),Ys(i)&&(n=wn(n,i),n=wn(n,{...i,quad:"imag"})),n}function Ys(t){return t?t?.ph0!==0\|\|t?.ph1!==0:!1}var Ls="phaseCorrectionTwoDimensions",Tr="Phase correction",kr={updateXDomain:!1,updateYDomain:!1};function Er(t,e){if(!_s(t,e))throw new Error("phase correction is not applicable to raw data");let{data:n}=t;if("horizontal"in e\|\|"vertical"in e)t.data={...n,...In(n,e)};else{let s=Xs(n,e.automatic);t.data={...n,...In(n,s)};let i=t.filters?.find(o=>o.name===Ls);i&&(i.value={...i.value,...s})}}function _s(t,e){let{horizontal:n,vertical:s}=e;if(n&&s)return["rr","ir","ri","ii"].every(i=>i in t.data);if(n)return["rr","ri"].every(i=>!(i in t.data));if(s){let{quad:i}=s;return i==="imag"?["ir","ii"].every(o=>o in t.data):["rr","ir"].every(o=>o in t.data)}return["rr","ir","ri","ii"].every(i=>i in t.data)}function zr(t,e){return{once:!0,reduce:e}}var kn={};A(kn,{DOMAIN_UPDATE_RULES:()=>Br,apply:()=>Wr,id:()=>qr,isApplicable:()=>Yr,name:()=>Xr,reduce:()=>Lr});var qr="shift2DX",Xr="Shift 2D X",Br={updateXDomain:!0,updateYDomain:!1};function Wr(t,e){let{shift:n}=e,s={...t.data};for(let i in s)s[i].minX+=n,s[i].maxX+=n}function Yr(){return!0}function Lr(t,e){let{shift:n=0}=t,{shift:s}=e;return{once:!0,reduce:{shift:n+s}}}var En={};A(En,{DOMAIN_UPDATE_RULES:()=>Ur,apply:()=>Jr,id:()=>_r,isApplicable:()=>Vr,name:()=>Zr,reduce:()=>Gr});var _r="shift2DY",Zr="Shift 2D Y",Ur={updateXDomain:!1,updateYDomain:!0};function Jr(t,e){let{shift:n}=e,s={...t.data};for(let i in 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qn={};A(qn,{DOMAIN_UPDATE_RULES:()=>om,apply:()=>am,id:()=>Vs,isApplicable:()=>Gs,name:()=>im,reduce:()=>lm});import{matrixMinMaxZ as Js}from"ml-spectra-processing";var Vs="zeroFillingDimension1",im="Zero filling on Dimension 1",om={updateXDomain:!0,updateYDomain:!0};function am(t,e={}){if(!Gs(t))throw new Error("Zero filling on dimension 1 is not applicable on this data");let{data:{re:n,im:s}}=t,{z:i}=n,o=s.z,a=i.length,l=i[0].length,r=[],m=[],{factor:c=2,nbPoints:g=2Math.round(Math.log2(lc))}=e,C=t.filters.find(S=>S.name===Vs);C&&(C.value={nbPoints:g});let u=t.filters.find(S=>S.name==="digitalFilter"&&S.flag),p=u?Math.floor(u.value.digitalFilterValue):0;for(let S=0;S<a;S++){let{re:O,im:H}=st({re:i[S].slice(),im:o[S].slice()},{...e,pointsToShift:p});r.push(O),m.push(H)}let d=Js(r),f=Js(m),y={re:{...n,z:r,minZ:d.min,maxZ:d.max},im:{...s,z:m,minZ:f.min,maxZ:f.max}},{minX:v,maxX:x}=n,h=(x-v)/(l-1),D=v+hg;y.re.maxX=D,y.im.maxX=D,Object.assign(t.data,y)}function Gs(t){return!!(t.info.isComplex&&t.info.isFid)}function lm(){return{once:!0,reduce:void 0}}var Xn={};A(Xn,{DOMAIN_UPDATE_RULES:()=>mm,apply:()=>cm,id:()=>Qs,isApplicable:()=>ti,name:()=>rm,reduce:()=>gm});import{matrixCreateEmpty as $s,matrixMinMaxZ as Ks}from"ml-spectra-processing";var Qs="zeroFillingDimension2",rm="Zero filling on Dimension 2",mm={updateXDomain:!0,updateYDomain:!0};function cm(t,e={}){if(!ti(t))throw new Error("Zero filling on dimension 2 is not applicable on this data");let{data:{re:n,im:s}}=t,i=n.z,o=s.z,a=i.length,l=i[0].length,{factor:r=2,nbPoints:m=2Math.round(Math.log2(ar))}=e,c=t.filters.find(S=>S.name===Qs);c&&(c.value={nbPoints:m});let g=t.filters.find(S=>S.name==="digitalFilter"&&S.flag),C=g?Math.floor(g.value.digitalFilterValue):0,u=$s({nbRows:m,nbColumns:l}),p=$s({nbRows:m,nbColumns:l});for(let S=0;S<l;S++){let{re:O,im:H}=st({re:k(i,S),im:k(o,S)},{nbPoints:m,pointsToShift:C});E(u,O,S),E(p,H,S)}let d=Ks(u),f=Ks(p),y={re:{...n,z:u,minZ:d.min,maxZ:d.max},im:{...s,z:p,minZ:f.min,maxZ:f.max}},{minY:v,maxY:x}=n,h=(x-v)/(a-1),D=v+h(m-1);y.re.maxY=D,y.im.maxY=D,Object.assign(t.data,y)}function ti(t){return!!(t.info.isComplex&&t.info.isFid)}function gm(){return{once:!0,reduce:void 0}}var ni={zeroFillingDimension1:qn,zeroFillingDimension2:Xn,apodizationDimension1:xn,apodizationDimension2:bn,phaseCorrectionTwoDimensions:Tn,digitalFilter2D:Pn,fftDimension1:jn,fftDimension2:Mn,blpDimension1:vn,blpDimension2:Sn,flpDimension1:Rn,flpDimension2:Fn,symmetrizeCosyLike:zn,shift2DX:kn,shift2DY:En};var X={...xt,...ni};import{v4 as Cm}from"@lukeed/uuid";import{xyIntegration as um}from"ml-spectra-processing";function lt(t){let e=t?.filters?.find(n=>n.name===xt.shiftX.id);return e?.flag?e.value.shift:0}function pm(t,e,n){let{originalFrom:s,originalTo:i,from:o,to:a}=t;return e==="origin"?{originalFrom:o-n,originalTo:a-n,from:o,to:a}:{originalFrom:s,originalTo:i,from:s+n,to:i+n}}function 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Tm={cdcl3:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"ds",shift:7.26}],h2o:[{proton:"H2O",coupling:0,multiplicity:"bs",shift:1.56}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.1}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.17}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.1}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.36}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.28}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.19},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.22}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.98},{proton:"OHc",coupling:0,multiplicity:"s",shift:5.01},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.27},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.43}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.26}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.43}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.73}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.3}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.21},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.48}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.65},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.57},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.39}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.4},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.55}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.09},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.02},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.94}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.02},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.96},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.88}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.62}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.71}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.25},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.72},{proton:"OH",coupling:5,multiplicity:"s,t",shift:1.32}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.05},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.12},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.26}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.14},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.46},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.06}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.76}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.86},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.26}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.26}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.65}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.49},{proton:"OH",coupling:0,multiplicity:"s",shift:1.09}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.33}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:7},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.22},{proton:"CH",coupling:6,multiplicity:"sep",shift:4.04}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.62},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.29},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.68}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.07}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.85},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.76}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.36},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.17},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.25}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.03},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.53}]},"(cd3)2co":{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:2.05}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:2.84}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.09}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.05}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.36}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.18}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.13},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.13}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.96},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.22},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.41}],chlo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ing:0,multiplicity:"s",shift:2.94},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.78}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.95},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.89},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.73}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.54}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.57}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.06},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.44},{proton:"OH",coupling:5,multiplicity:"s,t",shift:4.63}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.99},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.03},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.17}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.43},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.91}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.34}],"grease^f":[],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.86},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.25}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.53}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.16},{proton:"OH",coupling:0,multiplicity:"s",shift:4.01}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.42}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.04},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.78}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.58},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.39},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.79}],silicone_greasei:[],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.76},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.6}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.3},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.18},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.25}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.93},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.43}]},c6d6:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:7.16}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:.4}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.15}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.05},{proton:"OHc",coupling:0,multiplicity:"s",shift:1.55}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.07},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.04}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:7.05},{proton:"OHc",coupling:0,multiplicity:"s",shift:4.79},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.24},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.38}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:6.15}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.4}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:2.9}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:4.27}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.11},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.26}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.46},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.34},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.11}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.12},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.33}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.6},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.57},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.05}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.63},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.36},{proton:"CH3",coupling:0,multiplicity:"s",shift:1.86}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.68}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.35}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.34}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.65},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:3.89},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.92}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.58},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:1.81},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.85}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.41}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.92},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.36}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.24}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.4}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.07}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.94}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.86},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.23}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:.95},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.67}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.53},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:6.66},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:6.98}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.29}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.4},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.57}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.11},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.02},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.13}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.4}]},cd3cn:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:1.94}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:2.13}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.08}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.37}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.16},{proton:"OHc",coupling:0,multiplicity:"s",shift:2.18}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.14},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.13}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.97},{proton:"OHc",coupling:0,multiplicity:"s",shift:5.2},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.22},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.39}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.58}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.44}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.81}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.44}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.42}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.53},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.45},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.29}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.45}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.96},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.83}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.92},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.89},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.77}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.5}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.6}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.54},{proton:"OH",coupling:5,multiplicity:"s,t",shift:2.47}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.06},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.2}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.06},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.43},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.96}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.51}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.86},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.27}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.28}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.57}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"OH",coupling:0,multiplicity:"s",shift:2.16}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.31}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.87},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.09},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.87}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.57},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.33},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.73}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.08}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.8},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.64}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.33},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.2},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.2}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.45}]},cd3od:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:3.31}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:4.87}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.99}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.15}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.03}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.33}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.4}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.15},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.2}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.92},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.21},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.4}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.9}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.45}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.78}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.49}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.18},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.49}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.61},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.58},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.35}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.35},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.52}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.31},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.92}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.97},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.99},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.86}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.65}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.66}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.19},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.6}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.01},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.09},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.24}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.12},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.5},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.01}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.59}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.88},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.29}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.9},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.64}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.34}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.34}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.5},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.92}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.53},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.44},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.85}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.1}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.87},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.71}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.32},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.16},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.16}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.05},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.58}]},d2o:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:4.79}],h2o:[],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.08}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.22}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.06}],benzene:[],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.24}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.21},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.22}],bhtb:[],chloroform:[],cyclohexane:[],"1,2-dichloroethane":[],dichloromethane:[],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.17},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.56}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.67},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.61},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.37}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.37},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.6}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.08},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.06},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.9}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.92},{proton:"CH3",coupling:0,multiplicity:"s",shift:3.01},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.85}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.71}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.75}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.17},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.65}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.14},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.24}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.19},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:3.18},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.26}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.65}],"grease^f":[],"n-hexane":[],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.61}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.34}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.4}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.9}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.17},{proton:"CH",coupling:6,multiplicity:"sep",shift:4.02}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.52},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.45},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.87}],silicone_greasei:[],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.88},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.74}],toluene:[],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.99},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.57}]}},vi=Tm;B.sort((t,e)=>t.multiplicity!==null&&e.multiplicity!==null?t.multiplicity-e.multiplicity:Number.MAX_SAFE_INTEGER);var yt=B.map(t=>t.value),Ft=B.map(t=>t.acs\|\|t.value);var km=["solvent","h2o","tms"];function Si(t,e={}){let{error:n=.025,remove:s=!1}=e;if(e.solvent){let{solvent:i}=e;i==="(cd3)2so"&&(i="dmso"),i==="meod"&&(i="cd3od");let o=vi[i];for(let a of km){let l=o[a];Em(t,l,{error:n,remove:s,name:a})}}return t}function Em(t,e,n){let{name:s,error:i,remove:o}=n,a,l,r,m=e.length;for(;m--;)for(a=t.length;a--;)l=i+t[a].width,r=Math.abs(e[m].shift-t[a].x),r<l&&(o?t.splice(a,1):t[a].kind=s)}import{generateSpectrum as Bm}from"spectrum-generator";function Pi(t,e){return e in t}var{parse:zm,stringify:qm}=JSON;function Tt(t,e){let{frequency:n,convertTo:s,output:i=zm(qm(t))}=e,o=Xm(s,n);for(let a of i)if(a.width=o(a.width),Pi(a,"shape")){let l=a.shape;l.fwhm&&(l.fwhm=o(l.fwhm))}return i}function Xm(t,e){switch(t){case"ppm":return n=>n/e;case"hz":return n=>ne;default:throw new Error(`Does not support convert to ${t}`)}}function kt(t,e){return Tt(t,{...e,convertTo:"ppm"})}function Ni(t,e){let{frequency:n,nbPoints:s=1024,shape:i}=e;if(!n)throw new Error("frequency is mandatory");let o=kt(t,{frequency:n});return Bm(o,{generator:{...Wm(o,e),nbPoints:s,shape:i}})}function Wm(t,e){if("to"in e&&"from"in e)return{from:e.from,to:e.to};t.sort((a,l)=>a.x-l.x);let n=t[0],s=t[t.length-1],{from:i=n.x-n.width2/e.frequency,to:o=s.x+s.width2/e.frequency}=e;return{from:i,to:o}}import{addMissingShape as Ym}from"ml-gsd";import{getShape1D as Lm}from"ml-peak-shape-generator";function Of(t,e){let n=Ym([t])[0],s=Lm(n.shape).getFactor(),{from:i=n.x-t.widths/e.frequency,to:o=n.x+t.widths/e.frequency}=e;return Ni([t],{...e,from:i,to:o})}import{v4 as Xc}from"@lukeed/uuid";import{TopicMolecule as cc}from"openchemlib-utils";import{v4 as Jn}from"@lukeed/uuid";import{agnes as Vm}from"ml-hclust";import{Matrix as Gm}from"ml-matrix";import{Molecule as Mi}from"openchemlib/full";import{v4 as _m}from"@lukeed/uuid";var{parse:Zm,stringify:Um}=JSON;function Et(t,e={}){let n=e.output\|\|Zm(Um(t));for(let s of n)s.id=_m();return n}var Jm={h:"1H",c:"13C"};function ji(t){return Object.values(t).map(e=>Jm[e.toLowerCase()])}function $m(t){if(!t.from\|\|!t.to)throw new Error("options from and to are mandatory")}async function ct(t,e){$m(e);let{from:n,to:s,minLength:i=0,maxLength:o,predictions:a,joinDistance:l={H:.05,C:.5},includeDiagonal:r=!1}=e,m=Km(t,{fromLabel:n,toLabel:s,minLength:i,maxLength:o}),c=t.getGroupedDiastereotopicAtomIDs(),g=[];for(let x of c)g.push({...x,pathInfo:JSON.parse(JSON.stringify(m[x.atoms[0]]))});let C=a[s],u=a[n];if(!u\|\|!C)throw new Error("predictions are not availaible");let p={x:u,y:C},d={x:{},y:{}};for(let x in d)for(let h of p[x].joinedSignals){if(!h.diaIDs)throw new Error("Signal has not diaIDs");d[x][h.diaIDs[0]]=h}let f={};for(let x of g){let h=x.pathInfo;if(h.paths.length<1\|\|!d.x[h.oclID])continue;let D=h.paths;for(let S of D){if(!d.y[m[S.to].oclID])continue;let O={x:h,y:m[S.to]},H=`${O.x.oclID}-${O.y.oclID}`;if(H===`${h.oclID}-${h.oclID}`\|\|f[H])continue;let b={id:Jn(),z:100},P={id:Jn(),x:{},y:{}};for(let j in O){let N=O[j].oclID;b[j]=d[j][N].delta,P[j].delta=d[j][N].delta,P[j].diaIDs=[N],P[j].atoms=d[j][N].atoms}P.peaks=[b],f[H]=P}}r&&tc(f,{paths:m,signalsByDiaID:d});let y=Object.values(f),v=nc(y,{joinDistance:l,from:n,to:s});return{nuclei:ji({from:n,to:s}),joinedSignals:y,signals:Qm(y),zones:v}}function Km(t,e){let{fromLabel:n,toLabel:s,minLength:i,maxLength:o}=e,a=t.diaIDs,l=t.moleculeWithH,r=t.distanceMatrix,m=Mi.getAtomicNoFromLabel(n),c=Mi.getAtomicNoFromLabel(s),g=[];for(let C=0;C<l.getAllAtoms();C++){let u={oclID:a[C],paths:[]};for(let p=0;p<l.getAllAtoms();p++){if(C===p\|\|l.getAtomicNo(p)!==c\|\|l.getAtomicNo(C)!==m)continue;let d=r[C][p];d>=i&&d<=o&&u.paths.push({from:C,to:p})}g.push(u)}return g}function Qm(t){let e=[];for(let n of t)for(let s of n.x.atoms\|\|[])for(let i of n.y.atoms\|\|[]){let o=JSON.parse(JSON.stringify(n));o.x.atoms=[s],o.y.atoms=[i],e.push(o)}return Et(e)}function tc(t,e){let{paths:n=[],signalsByDiaID:s}=e;for(let i of n){if(i.paths.length<1)continue;let o=i.oclID;if(!s.x[o]\|\|t[`${o}-${o}`])continue;let a={x:{},y:{}},l={z:1};for(let r of["x","y"])l[r]=s[r][o].delta,a[r].delta=s[r][o].delta,a[r].diaIDs=[o],a[r].atoms=s[r][o].atoms;a.peaks=[l],t[`${i.oclID}-${i.oclID}`]=a}}function nc(t,e){if(t.length<1)return[];let{joinDistance:n,from:s,to:i}=e,o=new Gm(t.map(p=>[p.x.delta,p.y.delta])),a=o.minColumn(0),l=o.maxColumn(0),r=o.minColumn(1),m=o.maxColumn(1);o.mulColumn(0,1/(l-a)),o.mulColumn(1,1/(m-r));let c=Math.sqrt((n[s]/(l-a))2+(n[i]/(m-r))2),g=Vm(o.to2DArray(),{method:"centroid"}),C=Ri([g],c),u=[];for(let p of C){let d=[];p.isLeaf&&d.push(t[p.index]);for(let f of p.children)for(let y of f.indices())d.push(t[y]);u.push({id:Jn(),...ec(d,{joinDistance:n,from:s,to:i}),signals:d})}return u}function ec(t,e){let{joinDistance:n,from:s,to:i}=e,o=Number.MAX_SAFE_INTEGER,a=Number.MAX_SAFE_INTEGER,l=Number.MIN_SAFE_INTEGER,r=Number.MIN_SAFE_INTEGER;for(let m of t)m.x.delta<o&&(o=m.x.delta),m.x.delta>l&&(l=m.x.delta),m.y.delta<a&&(a=m.y.delta),m.y.delta>r&&(r=m.y.delta);return{x:{from:o-n[s],to:l+n[s]},y:{from:a-n[i],to:r+n[i]}}}function Ri(t,e){let n=t.length;for(let s=0;s<t.length;s++){let i=t[s];i.height>e&&(t.push(...i.children),t.splice(s--,1))}return t.length<n?Ri(t,e):t}async function Fi(t,e){let{minLength:n=2,maxLength:s=3,joinDistance:i={H:.05,C:.5},includeDiagonal:o=!0}=e;return ct(t,{...e,from:"H",to:"H",minLength:n,maxLength:s,joinDistance:i,includeDiagonal:o})}import{v4 as ac}from"@lukeed/uuid";import{v4 as ic}from"@lukeed/uuid";function zt(t,e={}){let{nucleus:n="1H",frequency:s=400}=e,{tolerance:i=sc(n)/s}=e,o=0,{js:a=[],multiplicity:l}=t;if(a.length>0)for(let r of a){let{coupling:m,multiplicity:c="d"}=r;o+=_[c]m/s}else l==="m"?o=16/s:(l==="b"\|\|l==="br s")&&(o=7/s);return o=i+o/2,{from:t.delta-o,to:t.delta+o}}function sc(t){switch(t.toUpperCase()){case"1H":return 1.5;case"13C":return 3;default:return 2}}function oc(t){for(let e of t)if(!e.nbAtoms)throw new Error("nbAtoms is mandatory")}function Ai(t,e={}){oc(t);let{tolerance:n=.05,frequency:s=400}=e,i=t.map(l=>({original:l}));i.forEach(l=>{let r=zt(l.original,{frequency:s,tolerance:n});l.from=r.from,l.to=r.to}),i=i.sort((l,r)=>l.from-r.from);let o=[],a={};for(let l of i)a.from===void 0\|\|l.from>a.to?(a={id:ic(),from:l.from,to:l.to,integration:l.original.nbAtoms,signals:[l.original]},o.push(a)):(a.integration+=l.original.nbAtoms,l.to>a.to&&(a.to=l.to),a.signals.push(l.original));return o}function wi(t,e){async function n(s){let i=await fetch(e,{headers:{accept:"application/json","content-type":"application/json"},method:"POST",body:JSON.stringify({molfile:s.toMolfile({version:3})})});if(i.status!==200){let a=await i.text();throw new Error(`${i.statusText}: ${a}`)}let o=(await i.json()).data;return{nucleus:o.nucleus,joinedSignals:o.joinedSignals??[],signals:o.signals??[],ranges:o.ranges??[]}}return Object.defineProperty(n,"name",{value:`default${t[0].toUpperCase()}${t.slice(1)}Predictor`}),n}var Ii=wi("proton","https://nmr-prediction.service.zakodium.com/v1/predict/proton"),Ti=wi("carbon","https://nmr-prediction.service.zakodium.com/v1/predict/carbon");async function qt(t,e,n){if(typeof n=="function"){let i=await n(t.idCode);if(i)return i}let s=await e(t);return typeof n=="function"&&await n(t.idCode,s),s}function ki(t,e,n){let{maxSphereSize:s,atomLabel:i}=n,o=[];for(let a=0;a<t.length;a++){let l=t[a];if(i&&l.atomLabel!==i)continue;let r,m=null;for(let g=s;g>=0;g--)if(e[g]?.[l.hoses[g]]){r=e[g][l.hoses[g]],m=g;break}let c={diaIDs:[l.idCode],delta:r?r[0]:null,atoms:[a],nbAtoms:1,level:m,statistic:r&&r.length>1?{mean:r[1],sd:r[2],min:r[3],max:r[4],nb:r[5]}:void 0};o.push(c)}return o}function lc(t){if(!t.atoms)throw new Error("There is not atoms");if(!t.diaIDs)throw new Error("There is not diaIDs");if(!t.nbAtoms)throw new Error("There is not nbAtoms")}async function Ei(t,e={}){let{database:n,predictor:s=Ti,cache:i}=e;if(t.molecule.getAllAtoms()===0)return{nucleus:"13C",joinedSignals:[],signals:[],ranges:[]};if(!n)return qt(t,s,i);let o=n.length-1,{maxSphereSize:a=o}=e;a>o&&(a=o);let l=t.hoseCodes,r=t.diaIDsAndInfo.map((C,u)=>({...C,hoses:l[u]})),m=ki(r,n,{maxSphereSize:a,atomLabel:"C"}),c=rc(m),g=mc(c);return{nucleus:"13C",joinedSignals:g,signals:c,ranges:Ai(g)}}function rc(t){let e=[];for(let n of t){let{nbAtoms:s,atoms:i,delta:o,diaIDs:a,statistic:l}=n,r={id:ac(),delta:o??NaN,atoms:i,diaIDs:a,multiplicity:"s",nbAtoms:s,statistic:l,js:[]};e.push(r)}return e}function mc(t){let e={};for(let n of t){lc(n);let s=n.diaIDs[0];e[s]?(e[s].nbAtoms+=n.nbAtoms,e[s].atoms.push(...n.atoms)):e[s]=JSON.parse(JSON.stringify(n))}return Et(Object.values(e))}async function zi(t,e){let{minLength:n=2,maxLength:s=3,joinDistance:i={H:.05,C:.5}}=e;return ct(t,{...e,from:"H",to:"C",minLength:n,maxLength:s,joinDistance:i})}async function qi(t,e){let{minLength:n=1,maxLength:s=1,joinDistance:i={H:.05,C:.5}}=e;return ct(t,{...e,from:"H",to:"C",minLength:n,maxLength:s,joinDistance:i})}async function Xi(t,e={}){if(t.molecule.getAllAtoms()===0)return{nucleus:"1H",joinedSignals:[],signals:[],ranges:[]};let{predictor:n=Ii,cache:s}=e;return qt(t,n,s)}function Vn(t,e){if(t in e)return!0;let n="hsqc"in e\|\|"hmbc"in e;return t==="C"?n:t==="H"?n\|\|"cosy"in e:!1}var gc={cosy:{predictor:Fi,required:["H"],message:"Proton prediction is missing so COSY could not be generated."},hsqc:{predictor:qi,required:["H","C"],message:"Carbon and / or proton prediction is missing so HSQC could not be generated."},hmbc:{predictor:zi,required:["H","C"],message:"Carbon and / or proton prediction is missing so HMBC could not be generated."}};async function Z(t,e={}){let{logger:n,joinDistance:s={H:.05,C:.5},predictOptions:i={H:{},C:{},hsqc:{},hmbc:{},cosy:{}}}=e,o=new cc(t),a=Vn("H",i)?await Xi(o,{...i?.H}):void 0,l=Vn("C",i)?await Ei(o,i?.C):void 0,r={},m=o.diaIDs,c={};Bi(a,m)&&(c.H=a,"H"in i&&(r.proton=a)),Bi(l,m)&&(c.C=l,"C"in i&&(r.carbon=l));for(let g in i){if(g==="H"\|\|g==="C")continue;let{predictor:C,required:u,message:p}=gc[g];u.every(d=>d in c)?r[g]=await C(o,{predictions:c,joinDistance:s,...i[g]}):n&&n.warn(p)}return{diaIDs:o.diaIDs,hoses:o.hoseCodes,distanceMatrix:o.distanceMatrix,moleculeWithHydrogens:o.moleculeWithH,groupedDiaIDs:o.getGroupedDiastereotopicAtomIDs(),molfile:o.toMolfile(),molfileWithH:o.toMolfileWithH(),spectra:r}}function Bi(t,e=[]){if(!t\|\|t.ranges.length===0)return!1;let{signals:n}=t;for(let s of n)if(!s.diaIDs?.every(o=>e.includes(o)))return!1;return!0}import{generateSpectrum2D as Cc}from"spectrum-generator";function Wi(t,e={}){let{from:n=-1,to:s=12,nbPoints:i=512,factor:o=3}=e,{width:a=.02}=e,l=t.reduce((r,{x:m,y:c})=>(r.x.push(m.delta),r.y.push(c.delta),r.z.push(1e6),r),{x:[],y:[],z:[]});return a=Xt(a),Cc(uc(l),{generator:{from:Xt(n),to:Xt(s),nbPoints:Xt(i)},peaks:{width:a,factor:o}})}function Xt(t){return typeof t!="object"?{x:t,y:t}:{...t}}function uc(t){let e=JSON.parse(JSON.stringify(t));for(let n=0;n<e.x.length;n++)for(let s=n+1;s<e.x.length;s++)e.x[n]===e.x[s]&&e.y[n]===e.y[s]&&(e.z[n]+=e.z[s],e.x.splice(s,1),e.y.splice(s,1),e.z.splice(s,1),s--);return e}import{xRescale as Mc,xIsMonotonic as Rc,xSequentialFillFromTo as Fc}from"ml-spectra-processing";import{Matrix as dc}from"ml-matrix";import{Matrix as Gn}from"ml-matrix";import pc from"ml-simple-clustering";function U(t){let{couplingConstants:e,connectivity:n}=t,s=Gn.checkMatrix(e),i=n?Gn.checkMatrix(n):fc(s),{levels:o=new Array(i.rows).fill(2),clusters:a=pc(i.to2DArray(),{out:"indexes"})}=t;return{...t,levels:o,clusters:a,connectivity:i,couplingConstants:s}}function fc(t){let e=Gn.ones(t.rows,t.rows);for(let n=0;n<t.rows;n++)for(let s=n;s<t.columns;s++)t.get(n,s)===0&&(e.set(n,s,0),e.set(s,n,0));return e}function yc(t){for(let e of t){if(!e.js)throw new Error("there is not js");if(!e.atoms)throw new Error("there is not atoms");for(let n of e.js)if(!n.atoms)throw new Error("there is not atoms")}}function J(t){yc(t);let e=t.length,n=new Array(e),s=dc.zeros(e,e),i={};for(let o=0;o<e;o++){n[o]=t[o].delta;let a=t[o].atoms[0];i[a]=o}for(let o=0;o<e;o++){let{atoms:a,js:l}=t[o],r=a[0];for(let m of l){let{coupling:c,atoms:g}=m,C=g[0];s.set(i[r],i[C],c),s.set(i[C],i[r],c)}}return U({couplingConstants:s,chemicalShifts:n})}import{generateSpectrum as vc}from"spectrum-generator";import Dc from"binary-search";import{Matrix as Oc,EVD as xc}from"ml-matrix";import{SparseMatrix as W}from"ml-sparse-matrix";import{SparseMatrix as hc}from"ml-sparse-matrix";function Yi(t){let e=(t-1)/2,n=new Array(t),s=new Array(t);for(let m=0;m<t;m++)n[m]=t-1-m-e,s[m]=Math.sqrt(e(e+1)-n[m](n[m]+1));let i=$n(s,1,t,t);for(let m=0;m<t;m++)s[m]=Math.sqrt(e(e+1)-n[m](n[m]-1));let o=$n(s,-1,t,t),a=i.clone().add(o).mul(.5),l=o.clone().mul(-1).add(i).mul(-.5),r=$n(n,0,t,t);return{x:a,y:l,z:r,m:o,p:i}}function $n(t,e,n,s){let i=new hc(n,s,{initialCapacity:20});for(let o=0;o<t.length;o++)o-e>=0&&o-e<n&&o<s&&i.set(o-e,o,t[o]);return i}var Hc=Yi(2);function ht(t){return t===2?Hc:Yi(t)}var Bt=.01;function V(t,e={}){let{lineWidth:n=1,maxClusterSize:s=8,frequency:i=400}=e,o=U(t),a=o.chemicalShifts.slice();for(let m=0;m<a.length;m++)a[m]=a[m]i;let l=o.levels,r=[];for(let m of o.clusters){let c=m.map(f=>f<0?-f-1:f),g=1,C=0,u=[],p=[];if(m.length>s){let f=0;for(;m[f++]<0;);f=m[f-1],u.push(-a[f]);for(let y=0;y<m.length;y++)if(m[y]<0){let v=o.couplingConstants.get(f,c[y])/2,x=u.length;for(let h=0;h<x;h++)u.push(u[h]+v),u[h]-=v}u.sort((y,v)=>y-v),C=u.length,g=1;for(let y=0;y<C;y++)p.push(1)}else{let f=bc(a,o.couplingConstants,l,o.connectivity,c),y=f.rows,v=new xc(f),x=v.eigenvectorMatrix,h=v.realEigenvalues,D=new W(y,y),S=m.length;g=0;for(let N=0;N<S;N++){let R=ht(l[c[N]]),F=1;for(let T=0;T<N;T++)F=l[c[T]];let M=W.eye(F);F=1;for(let T=N+1;T<S;T++)F=l[c[T]];let w=W.eye(F),I=M.kroneckerProduct(R.m).kroneckerProduct(w);m[N]>=0?(D.add(I.mul(m[N]+1)),g++):D.add(I.mul(m[N]))}let O=Oc.zeros(y,y);D.forEachNonZero((N,R,F)=>{if(F>0)for(let M=0;M<x.columns;M++){let w=x.get(R,M);w!==0&&O.set(N,M,O.get(N,M)+w)}return F});let H=O.clone();D.forEachNonZero((N,R,F)=>{if(F<0)for(let M=0;M<x.columns;M++){let w=x.get(R,M);w!==0&&H.set(N,M,H.get(N,M)+w)}return F});let b=x.transpose();O=b.mmul(O);let P=new W(O.to2DArray(),{threshold:Bt});Li(P,Bt),H=b.mmul(H);let j=new W(H.to2DArray(),{threshold:Bt});j.forEachNonZero((N,R,F)=>F),Li(j,Bt),j.forEachNonZero((N,R,F)=>{let M=O.get(N,R);M=Math.min(Math.abs(M),Math.abs(F)),M=M,C+=M;let w=h[N]-h[R],I=Dc(u,w,(T,Y)=>T-Y);I<0?(u.splice(-1-I,0,w),p.splice(-1-I,0,M)):p[I]+=M})}let d=u.length;if(d>0){g/=C;let f=n/64,y=u[0],v=p[0],x=1;for(let h=1;h<d;h++)Math.abs(u[h]-y/x)<f?(v+=p[h],y+=u[h],x++):(r.push({x:-y/x/i,y:vg}),y=u[h],v=p[h],x=1);r.push({x:-y/x/i,y:vg})}}return r.filter(m=>m.x<1e3)}function Li(t,e){t.forEachNonZero((n,s,i)=>Math.abs(i)<=e?0:i)}function bc(t,e,n,s,i){let o=1;for(let l of i)o=n[l];let a=new W(o,o);for(let l=0;l<i.length;l++){let r=i[l],m=ht(n[r]),c=1;for(let d=0;d<l;d++)c=n[i[d]];let g=W.eye(c);c=1;for(let d=l+1;d<i.length;d++)c=n[i[d]];let C=W.eye(c),u=t[r],p=g.kroneckerProduct(m.z).kroneckerProduct(C);a.add(p.mul(u));for(let d=0;d<i.length;d++){let f=i[d];if(s.get(r,f)===1){let y=ht(n[f]),v=1;for(let S=0;S<d;S++)v=n[i[S]];let x=W.eye(v);v=1;for(let S=d+1;S<i.length;S++)v=n[i[S]];let h=W.eye(v),D=g.kroneckerProduct(m.x).kroneckerProduct(C).mmul(x.kroneckerProduct(y.x).kroneckerProduct(h));D.add(g.kroneckerProduct(m.y).kroneckerProduct(C).mul(-1).mmul(x.kroneckerProduct(y.y).kroneckerProduct(h))),D.add(g.kroneckerProduct(m.z).kroneckerProduct(C).mmul(x.kroneckerProduct(y.z).kroneckerProduct(h))),a.add(D.mul(e.get(r,f)/2))}}}return a}function _i(t,e={}){let{lineWidth:n=1,frequency:s=400,from:i=0,to:o=10,nbPoints:a=1024,shape:l={kind:"gaussian"}}=e,r=U(t),m=n/s,c=V(r,e);return vc(c,{generator:{from:i,to:o,nbPoints:a},peakOptions:{shape:l,width:m}})}import{agnes as Sc}from"ml-hclust";import{Matrix as Pc}from"ml-matrix";function G(t,e={}){let n=U(t),{chemicalShifts:s,couplingConstants:i,connectivity:o}=n,{frequency:a=400,maxClusterSize:l=8}=e,r=Nc(s,i,a),m=Sc(r,{method:"single",isDistanceMatrix:!0}),c=[],g=s.length;Kn(m,c,{maxClusterSize:l,force:!1,nSpins:g,connectivity:o});let C=jc(c,l),u=C.length,p=new Array(u);for(let d=0;d<u;d++){p[d]=[];for(let f=0;f<g;f++){let y=C[d][f];y!==0&&p[d].push(y<0?-(f+1):f)}}return p}function Kn(t,e,n){let{maxClusterSize:s,force:i,nSpins:o,connectivity:a}=n;if(!i&&t.size<=s)e.push(Zi(t.indices(),o));else for(let l of t.children)if(l.size<=s){let r=Zi(l.indices(),o),m=0;for(let c=0;c<o;c++)if(r[c]===1){for(let g=0;g<o;g++)a.get(c,g)===1&&r[g]===0&&(r[g]=-1,m++);m++}m<=s?e.push(r):l.index<0?Kn(l,e,{maxClusterSize:s,force:!0,nSpins:o,connectivity:a}):(r[l.index]=2,e.push(r))}else Kn(l,e,{maxClusterSize:s,force:!1,nSpins:o,connectivity:a})}function Nc(t,e,n){let s=e.rows,i=e.columns,o=Pc.zeros(s,s);for(let a=0;a<s;a++)for(let l=a;l<i;l++){let r=e.get(a,l);if(t[a]-t[l]!==0){let m=1-Math.abs(r/((t[a]-t[l])n));o.set(a,l,m),o.set(l,a,m)}else a===l\|\|r!==0\|\|(o.set(a,l,1),o.set(l,a,1))}return o.to2DArray()}function jc(t,e){for(let n=t.length-1;n>=0;n--){let s=t[n],i=s.length,o=0;for(;o<i&&s[o++]!==-1;);if(!(o>=i))for(let a=t.length-1;a>=n+1;a--){let l=t[a],r=0,m=0;for(let c=0;c<i;c++)s[c]l[c]===-1&&m++,(s[c]!==0\|\|l[c]!==0)&&r++;if(m>0&&r<=e){for(let c=0;c<i;c++)l[c]===1?s[c]=1:l[c]===-1&&s[c]!==1&&(s[c]=-1);t.splice(a,1)}}}return t}function Zi(t,e){let n=new Int16Array(e);for(let s of t)n[s]=1;return n}function Ac(t){for(let e of t){if(!e.js)throw new Error("There is not js");if(!e.atoms)throw new Error("There is not atoms");for(let n of e.js)if(!n.atoms)throw new Error("There is not atoms")}}function Wt(t,e={}){Ac(t);let{frequency:n=400,shape:s={kind:"gaussian"},from:i=0,to:o=10,lineWidth:a=1,nbPoints:l=161024,maxValue:r=1e8,maxClusterSize:m=8}=e;if(t.length===0)return{x:Fc({from:i,to:o,size:l}),y:new Float64Array(l)};let c=J(t);c.clusters=G(c,{frequency:n,maxClusterSize:m});let g=_i(c,{frequency:n,from:i,to:o,nbPoints:l,lineWidth:a,maxClusterSize:m,shape:s});return r&&Rc(g.y)===0&&(g.y=Mc(g.y,{max:r})),g}import{getGyromagneticRatio as Ui}from"gyromagnetic-ratio";function Qn(t,e){let{nucleus:n,frequency:s}=e,i=Ui(t),o=Ui(n);if(!o\|\|!i)throw new Error(`${t} or ${n} is not supported`);return si/o}async function o5(t,e={}){let{logger:n,simulation:s={oneD:{},twoD:{}},prediction:i={}}=e,{spectra:o}=await Z(t,{logger:n,...i}),a={proton:{from:0,to:14},carbon:{from:0,to:200},nbPoints:65536,frequency:400,lineWidth:1,...s.oneD\|\|{}},l={from:{x:a.proton.from,y:a.carbon.from},to:{x:a.proton.to,y:a.carbon.to},nbPoints:{x:1024,y:1024},...s.twoD\|\|{}};!("frequency"in s)&&n&&n.warn("Frequency is settled to 400 MHz");let{frequency:r=400}=s,m=[];for(let c in o)switch(c){case"carbon":case"proton":{m.push(Tc(o[c],{nbPoints:a.nbPoints,lineWidth:a.lineWidth,...a[c],experiment:c,frequency:r}));break}case"cosy":case"hsqc":case"hmbc":{m.push(wc(o[c],{...l,experiment:c,frequency:r}));break}default:break}return{spectra:m,molecules:[{molfile:t.toMolfile()}]}}function wc(t,e){let{signals:n,zones:s,nuclei:i}=t,{frequency:o,experiment:a}=e,l=Ic(i),r=Ji(i,o);return{data:{rr:{...Wi(n,{...e,width:l,factor:3}),noise:.01}},info:{nucleus:i,originFrequency:r,baseFrequency:r,pulseSequence:a,experiment:"2d"},zones:{values:s}}}function Ic(t){return t[0]===t[1]?.02:{x:.02,y:.2133}}function Tc(t,e){let{frequency:n=400,experiment:s}=e,{signals:i,nucleus:o}=t,a=Ji(o,n),{x:l,y:r}=Wt(i,{...e,frequency:a});return{data:{x:Array.from(l),re:Array.from(r),im:null},info:{nucleus:t.nucleus,dimension:1,isComplex:!1,originFrequency:a,baseFrequency:a,pulseSequence:"prediction",experiment:s,isFt:!0},ranges:{values:t.ranges}}}function Ji(t,e){return typeof t=="string"?Qn(t,{nucleus:"1H",frequency:e}):t[0]===t[1]?`${e},${e}`:`${e},${Qn(t[1],{nucleus:t[0],frequency:e})}`}import $i from"ml-tree-set";function Vi(t){let{restrictionByCS:e,predictions:n,targets:s,useIntegrationRestriction:i}=t,{tolerance:o,chemicalShiftRestriction:a}=e,l=Math.abs(o),r={};for(let m in n){let c=n[m];if(c.error&&(c.error=Math.abs(c.error)),r[m]=[],s)for(let g in s){let C=s[g],{nbAtoms:u}=c,{integration:p}=C;if(i&&p>0?u-p<1:!0)if(!a\|\|typeof c.delta>"u")r[m].push(g);else{let f=l;c.error&&(f=Math.max(f,c.error));let y=C.signals&&C.signals.length>0?C.signals[0].delta:(C.to+C.from)/2;Math.abs(c.delta-y-l)<4l&&r[m].push(g)}}r[m].push("")}return r}function Gi(t,e){let{useIntegrationRestriction:n,diaIDPeerPossibleAssignment:s,nbAllowedUnAssigned:i,restrictionByCS:o,predictions:a,targets:l}=e,{useChemicalShiftScore:r}=o,m=0,c=t.length,g={},C=[];for(let f=0;f<t.length;f++){let y=t[f];y&&y!==""&&(C.push(f),g[y]\|\|(g[y]=[]),g[y].push(s[f])),y===""&&m++}if(m>i)return 0;let u=Object.keys(g);if(u.length===0)return 0;if(n)for(let f of u){let y=g[f],v=0;for(let h of y){let D=a[h];v+=D.allHydrogens}let{integration:x}=l[f];if(v-x>=.5)return 0}let p=r?kc(t,e):1,d=m/c;return p-d}function kc(t,e){let{tolerance:n}=e.restrictionByCS,{diaIDPeerPossibleAssignment:s,predictions:i,targets:o}=e,a=0,l=0;for(let r=0;r<t.length;r++){let m=t[r];if(m&&m!==""){l++;let c=s[r],g=i[c],C=o[m],u=n;if(g.error&&(u=Math.max(g.error,n)),typeof g.delta>"u")a+=1;else{let p=C.signals&&C.signals.length>0?C.signals[0].delta:(C.to+C.from)/2,d=Math.abs(g.delta-p);d<u?a+=1:(d=Math.abs(d-u),a+=-.25/ud+1)}}}return l>0&&(a/=l),a}function te(t,e,n,s){let{nSources:i,restrictionByCS:o,timeout:a,timeStart:l,maxSolutions:r,targets:m,predictions:c,lowerBoundScore:g,nbAllowedUnAssigned:C,possibleAssignmentMap:u,useIntegrationRestriction:p,diaIDPeerPossibleAssignment:d}=t;if(Date.now()-l>a)return s;let f=d[e],y=u[f];for(let v of y){n[e]=v;let x=Gi(n,{useIntegrationRestriction:p,diaIDPeerPossibleAssignment:d,nbAllowedUnAssigned:C,restrictionByCS:o,predictions:c,targets:m});if(x===0){v===""&&(n[e]=null);continue}e===i-1&&x>=g?Ec(s,{predictions:c,partial:n,score:x,maxSolutions:r}):e<i-1&&te({nSources:i,restrictionByCS:o,timeout:a,timeStart:l,maxSolutions:r,targets:m,predictions:c,lowerBoundScore:g,nbAllowedUnAssigned:C,possibleAssignmentMap:u,useIntegrationRestriction:p,diaIDPeerPossibleAssignment:d},e+1,JSON.parse(JSON.stringify(n)),s)}}function Ec(t,e){let{score:n,maxSolutions:s,partial:i,predictions:o}=e;t.nSolutions++;let a={assignment:JSON.parse(JSON.stringify(i)),score:n/zc(i,o)};t.nSolutions>=s?a.score>t.solutions.last().score&&(t.solutions.pollLast(),t.solutions.add(a)):(t.solutions.add(a),t.nSolutions++)}function zc(t,e){let n=Object.keys(e).length,s=new Set(t),i=n-s.size;return i>0?2i:1}var Ki=(t,e)=>e.score-t.score;async function Yt(t){let{restrictionByCS:e={},useIntegrationRestriction:n,timeout:s,minScore:i,nbAllowedUnAssigned:o,maxSolutions:a,targets:l,joinedSignals:r}=t,{tolerance:m=1,useChemicalShiftScore:c=!1,chemicalShiftRestriction:g=!0}=e,C={solutions:new $i(Ki),nSolutions:0},u=r.length,p={};for(let h of r){let D=h.diaIDs[0],S=h.atoms[0];p[D]={...h,diaIDIndex:S,allHydrogens:h.nbAtoms}}let d=Vi({restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:g},useIntegrationRestriction:n,predictions:p,targets:l}),f=Object.keys(d),y=qc(u);C={solutions:new $i(Ki),nSolutions:0};let v=Date.now();te({nSources:u,restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:g},timeout:s,timeStart:v,targets:l,predictions:p,maxSolutions:a,lowerBoundScore:i,nbAllowedUnAssigned:o,possibleAssignmentMap:d,diaIDPeerPossibleAssignment:f,useIntegrationRestriction:n},0,y,C);let x=[];for(let h of C.solutions.elements){let{assignment:D,score:S}=h,O=JSON.parse(JSON.stringify(l));for(let H=0;H<D.length;H++){let b=O[D[H]];b.diaIDs\|\|(b.diaIDs=[]),D[H]&&b.diaIDs.push(f[H])}x.push({score:S,assignment:Object.values(O)})}return x}function qc(t,e=null){let n=new Array(t);for(let s=0;s<t;s++)n[s]=e;return n}function Bc(t){for(let e of t){if(!e.atoms)throw new Error("signal has not atoms property");if(!e.diaIDs)throw new Error("signal has not diaIDs property");if(!e.nbAtoms)throw new Error("signal has not nbAtoms property")}}function Wc(t){for(let e of t)if(e.integration===void 0)throw new Error("ranges has not integration property")}async function j5(t,e,n={}){let{restrictionByCS:s,minScore:i=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:l=6e3,predictionOptions:r={}}=n;if(!e)throw new Error("It is needed a OCL molecule instance to assign");let{spectra:m}=await Z(e,{predictOptions:{H:r}}),c=m.proton?.joinedSignals\|\|[];Wc(t),Bc(c);let g={};for(let C of t){let{id:u=Xc()}=C;g[u]=JSON.parse(JSON.stringify(C))}return Yt({restrictionByCS:s,timeout:l,minScore:i,nbAllowedUnAssigned:a,maxSolutions:o,targets:g,joinedSignals:c,useIntegrationRestriction:!0})}import{v4 as Yc}from"@lukeed/uuid";function Lc(t){for(let e of t){if(!e.atoms)throw new Error("signal has not atoms property");if(!e.diaIDs)throw new Error("signal has not diaIDs property");if(!e.nbAtoms)throw new Error("signal has not nbAtoms property")}}function _c(t){for(let e of t)e.integration===void 0&&(e.integration=0);return t}async function T5(t,e,n={}){let{restrictionByCS:s={},minScore:i=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:l=6e3,predictionOptions:r={}}=n,{spectra:m}=await Z(e,{predictOptions:{C:r}}),c=m.carbon?.joinedSignals\|\|[];Lc(c);let g=_c(t),C={};for(let u of g){let{id:p=Yc()}=u;C[p]=JSON.parse(JSON.stringify(u))}return Yt({restrictionByCS:s,timeout:l,minScore:i,nbAllowedUnAssigned:a,maxSolutions:o,targets:C,joinedSignals:c,useIntegrationRestriction:!1})}import{ensureHeterotopicChiralBonds as ug}from"openchemlib-utils";import so from"ml-tree-set";import{getConnectivityMatrix as ng}from"openchemlib-utils";import{getCorrelationDelta as Zc}from"nmr-correlation";function Qi(t,e){let{restrictionByCS:n,predictions:s,targets:i}=e,{tolerance:o,chemicalShiftRestriction:a}=n,l=Object.keys(s);for(let r of l){let m=o[r],c=s[r],g=i[r];t[r]\|\|(t[r]={});for(let C in c){let u=c[C];if(t[r][C]=[],g)for(let p in g){let d=g[p],{nbAtoms:f,protonsCount:y}=u,{integration:v,protonsCount:x}=d;if(v?r==="H"?f-v<1:x.length>0?x.some(D=>y===D):!0:!0)if(!a\|\|typeof u.delta>"u")t[r][C].push(p);else{let D=Zc(d);if(D===void 0)throw new Error("Correlation has not delta");Math.abs(u.delta-D-m)<4m&&t[r][C].push(p)}}t[r][C].push("")}}return t}import{getCorrelationDelta as Jc}from"nmr-correlation";function Uc(t,e,n){let s=t[0],{H:i=[]}=e[s].attachment,o=[{targetIDs:[s],attachments:new Set(i)}];for(let a=1;a<t.length;a++){let l=t[a],r=e[l],{H:m=[]}=r.attachment,c=!0;for(let g of o)if(m.some(u=>g.attachments.has(u))){c=!1,g.targetIDs.push(l);for(let u of m)g.attachments.add(u);break}c&&o.push({targetIDs:[l],attachments:new Set(m)})}return o.map(a=>({atomType:"C",targetIDs:a.targetIDs,integration:n?Array.from(a.attachments).reduce((l,r)=>n[r].integration+l,0):0}))}var to=Uc;function no(t,e){let{diaIDPeerPossibleAssignment:n,infoByAtomTypes:s,restrictionByCS:i,predictions:o,targets:a,correlations:l}=e,{tolerance:r,useChemicalShiftScore:m}=i,c=0,g=0,C={},u={},p=Object.keys(t);for(let O of p){let H=0,{nbAllowedUnAssigned:b}=s[O],P={},j=t[O]\|\|[];C[O]=P,u[O]=[],g+=j.length;for(let N=0;N<j.length;N++){let R=j[N];R&&R!==""&&(u[O].push(N),P[R]\|\|(P[R]=[]),P[R].push(n[O][N])),R===""&&H++}if(H>b)return 0;c+=H}let d={};for(let O in C)d[O]=Object.keys(C[O]);let f=Object.values(d);if(f.reduce((O,H)=>H.length===0?O+1:O,0)===f.length)return 0;let y=Gc.bind({},o),v=[];for(let O in t)if(O==="C"&&d[O].length>0)v.push(...to(d[O],a[O],l));else for(let H of d[O])v.push({atomType:O,targetIDs:[H],integration:a.H[H].integration});for(let O of v){let{integration:H,atomType:b}=O;if(H===void 0\|\|isNaN(H))continue;let P=0;for(let j of O.targetIDs){let N=C[b][j];for(let R of N){let{prediction:F,atomType:M}=y(R);b===M&&(P+=F.allHydrogens)}}if(P-H>=5)return 0}let x=1,h=1;if(m){h=0,x=0;for(let O of Object.keys(t)){let H=t[O],b=a[O];for(let P=0;P<H.length;P++){let j=H[P];if(j&&j!==""){x++;let N=n[O][P],R=o[O][N],F=b[j],M=r[O];if(typeof R.delta>"u")h+=1;else{let w=Jc(F);if(w===void 0)throw new Error("correlation has not delta");let I=Math.abs(R.delta-w);I<M?h+=1:(I=Math.abs(I-M),h+=-.25/MI+1)}}}}x>0&&(h/=x)}let D=0;if($c(d)>1){let O={},H=[];for(let P of Object.keys(u))H=H.concat(u[P].map(j=>({index:j,atomType:P})));for(let P=0;P<H.length;P++){let{atomType:j,index:N}=H[P],R=o[j][n[j][N]];for(let F=P+1;F<H.length;F++){let{atomType:M,index:w}=H[F],I=o[M][n[M][w]],Y=R.pathLength[I.diaIDIndex]<5,ut=t[j][N],pt=t[M][w];if(!ut\|\|!pt)continue;let ln=ut>pt?`${pt} ${ut}`:`${ut} ${pt}`,me=Vc({from:{targetID:ut,atomType:j},to:{targetID:pt,atomType:M}},a),ce=Y?me?1:0:me?0:1;O[ln]=O[ln]?Math.max(O[ln],ce):ce}}let b=0;for(let P in O)b+=O[P];D=b/(H.length(H.length-1)/2)}let S=c/g;return h===0?D-S:D===0?h-S:(h+D)/2-S}function Vc(t,e){let{from:n,to:s}=t;if(n.targetID===s.targetID)return!0;let i=e[n.atomType][n.targetID],o=e[s.atomType][s.targetID];for(let a of o.link)for(let l of i.link)if(l.signal.id===a.signal.id)return!0;return!1}function Gc(t,e){let n=Object.keys(t);for(let s of n){let i=t[s];if(!i)throw new Error(`prediction by ${s}`);if(i[e])return{atomType:s,prediction:i[e]}}throw new Error(`There is not prediction for ${e}`)}function $c(t){let e=0;for(let n in t)e+=t[n].length;return e}function ne(t,e,n,s){let{currentAtomTypes:i,restrictionByCS:o,timeout:a,timeStart:l,maxSolutions:r,targets:m,predictions:c,correlations:g,lowerBoundScore:C,possibleAssignmentMap:u,diaIDPeerPossibleAssignment:p}=t;if(Date.now()-l>a)return s;for(let 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n=0;for(let s in e){let i=Object.keys(e[s]).length,o=new Set(t[s]);n+=i-o.size}return n>0?2n:1}function $(t){return"ranges"in t}function eo(t,e){for(let n=0;n<e.length;n++){let s=e[n],i=$(s)?s.ranges:s.zones;for(let o=0;o<i.length;o++){let a=i[o].signals\|\|[];for(let l=0;l<a.length;l++)if(t===a[l].id)return{spectrumIndex:n,signalIndex:l,elementIndex:o}}}throw new Error(`There is not a signal with ${t} ID`)}var io=(t,e)=>e.score-t.score;function eg(t){let e=["nbAtoms","diaIDs","atoms"];for(let n of t)for(let s of e)if(!n[s])throw new Error(`property ${s} does not exist`)}var sg={C:(t,e)=>t.getAllHydrogens(e),H:()=>1};async function oo(t){let{spectra:e,molecule:n,restrictionByCS:s,timeout:i,minScore:o,nbAllowedUnAssigned:a={},maxSolutions:l,correlations:r,assignmentOrder:m,predictionOptions:c,predictions:g={},targets:C}=t,u=o,p={solutions:new so(io),nSolutions:0},d=ng(n,{pathLength:!0}),f={},y={},v={},x={};for(let h of m){for(let O of h){let H={};H[O]=c[O];let b=g[O],P=await lg({molecule:n,predictedSignals:b,options:H,atomType:O});eg(P),y[O]\|\|(y[O]={});let j=0;for(let N of P){let R=N.diaIDs[0],F=N.atoms[0],M=sg[O](n,F);j+=N.nbAtomsM,y[O][R]={...N,diaIDIndex:F,allHydrogens:N.nbAtomsM,protonsCount:M,pathLength:d[F]}}for(let N in y[O])y[O][N].allHydrogens=100/j;f[O]={nSources:P.length,currentIndex:0,nbAllowedUnAssigned:a[O]\|\|0}}v=Qi(v,{restrictionByCS:s,predictions:y,targets:C}),x={};for(let O in v)x[O]=Object.keys(v[O]);let D=og(p,f,h);p={solutions:new so(io),nSolutions:0};let S=Date.now();for(let O of D)ne({currentAtomTypes:h,restrictionByCS:s,timeout:i,timeStart:S,targets:C,predictions:y,correlations:r,maxSolutions:l,lowerBoundScore:u,possibleAssignmentMap:v,diaIDPeerPossibleAssignment:x},f,O,p)}return ig({store:p,spectra:e,diaIDPeerPossibleAssignment:x,targets:C})}function ig(t){let{store:e,spectra:n,diaIDPeerPossibleAssignment:s,targets:i}=t,{solutions:o}=e,a={},l=Object.keys(i);for(let m of l){let c=i[m];for(let g in c){let C=c[g];for(let u of C.link){let p=u.signal.id;a[p]\|\|(a[u.signal.id]=eo(p,n))}}}let r=[];for(let m of o.elements){let c=JSON.parse(JSON.stringify(n)),{assignment:g,score:C}=m,u=Object.keys(g);for(let p of u){let d=i[p],f=g[p];for(let y=0;y<f.length;y++){let v=f[y];if(v===""\|\|!v)continue;let x=d[v],h=s[p][y];for(let D of x.link){let{spectrumIndex:S,elementIndex:O,signalIndex:H}=a[D.signal.id],b=c[S];if($(b)){let{ranges:P}=b,N=P[O].signals[H];if(N.diaIDs\|\|(N.diaIDs=[]),N.diaIDs.includes(h))continue;N.diaIDs.push(h)}else{let P=D.axis,j=b.zones[O].signals[H];if(j[P].diaIDs\|\|(j[P].diaIDs=[]),j[P].diaIDs?.includes(h))continue;j[P].diaIDs?.push(h)}}}}r.push({score:C,assignment:c})}return r}function og(t,e,n){return t.nSolutions>0?t.solutions.elements.map(s=>{let i=s.assignment;for(let o of n)i[o]=ao(e[o].nSources);return i}):ag(e,n)}function ag(t,e){let n={},s=Object.keys(t);for(let i of s){let o=e.includes(i)?null:"";n[i]=ao(t[i].nSources,o)}return[n]}function ao(t,e=null){let n=new Array(t);for(let s=0;s<t;s++)n[s]=e;return n}async function lg(t){let{molecule:e,predictedSignals:n,options:s,atomType:i}=t;if(n)return n;let{spectra:o}=await Z(e,{predictOptions:s});return o[i==="C"?"carbon":"proton"]?.joinedSignals\|\|[]}import{v4 as lo}from"@lukeed/uuid";function ro(t=[]){let e=JSON.parse(JSON.stringify(t)),n=[];for(let s of e){if(!("info"in s))throw new Error("each spectrum should contain info properties with nucleus information");let{info:i,id:o}=s;if($(s)){let a=Lt(s.ranges);n.push({id:o,info:i,ranges:a})}else{let a=Lt(s.zones);n.push({id:o,info:i,zones:a})}}return n}function rg(t){for(let e of t){if(!e.id)throw new Error("A range/zone has not an ID");for(let n of e.signals\|\|[])if(!n.id)throw new Error("A signal has not an ID")}}function Lt(t){for(let e of t){e.id\|\|(e.id=lo());for(let n of e.signals\|\|[])n.id\|\|(n.id=lo())}return rg(t),t}import{buildCorrelationData as cg}from"nmr-correlation";function mo(t=[]){let e=JSON.parse(JSON.stringify(t)),n=[];for(let s of e){let{id:i,info:o}=s;if($(s)){let a=mg({id:i,info:o,ranges:s.ranges});n.push({id:i,info:o,ranges:{values:a}})}else n.push({id:i,info:o,zones:{values:s.zones}})}return n}function mg(t){if(t.info.nucleus!=="1H")return t.ranges;let e=t.ranges.reduce((n,s)=>s.integration?n+s.integration:n,0);for(let n of t.ranges)if(n.integration&&(n.integration=100/e,n.signals)){let s=n.signals.reduce((i,o)=>o.integration?i+o.integration:i,0);for(let i of n.signals)i.integration?i.integration=n.integration/s:i.integration=n.integration}return t.ranges}function co(t,e){let{H:n=[]}=t.attachment,s=0;for(let i of n){let o=e[i];s+=Number(o.link[0].signal.integration)}return s}function go(t,e={}){let{tolerance:n={C:.25,H:.05}}=e,s=mo(t),{values:i}=cg(s,{tolerance:n}),o={};for(let a of i){if(a.pseudo)continue;let{id:l,atomType:r}=a;o[r]\|\|(o[r]={}),o[r][l]=a,r==="H"?o[r][l].integration=a.link[0].signal.integration:o[r][l].integration=co(a,i)}return{targets:o,correlations:i}}function gg(t,e=[]){let n=Cg(t),{hasHSQC:s,types:i}=n;if(e.length>0)return{assignmentOrder:e,experimentTypes:n};let o=[];return s?o.push(["C"],["H"]):o.push(i.filter(a=>a==="H"\|\|a==="C")),{assignmentOrder:o,experimentTypes:n}}var Co=gg;function Cg(t){let e=[];for(let n of t){let s=n.experimentType;s==="1d"&&(s=`${n.atomType.toUpperCase()}`),e.includes(s)\|\|e.push(s);for(let i of n.link)s=i.experimentType,s==="1d"&&(s=`${i.atomType[0].toUpperCase()}`),e.includes(s)\|\|e.push(s)}return{types:e,hasProton:e.includes("H"),hasCarbon:e.includes("C"),hasHSQC:e.includes("hsqc")}}async function S2(t,e={}){let{restrictionByCS:n={},justAssign:s,minScore:i=.01,maxSolutions:o=10,nbAllowedUnAssigned:a,timeout:l=6e3,predictionOptions:r={},predictions:m={},correlation:c={}}=e,{tolerance:g={H:.2,C:1},useChemicalShiftScore:C=!1,chemicalShiftRestriction:u=!0}=n,p=t.molecule;if(!p)throw new Error("It is needed a molecule to assign");p.addImplicitHydrogens(),ug(p);let d=ro(t.spectra),{targets:f,correlations:y}=go(d,c),{assignmentOrder:v}=Co(y,s);return await oo({restrictionByCS:{tolerance:g,useChemicalShiftScore:C,chemicalShiftRestriction:u},spectra:d,molecule:p,timeout:l,minScore:i,maxSolutions:o,assignmentOrder:v,nbAllowedUnAssigned:a,correlations:y,targets:f,predictionOptions:r,predictions:m})}import{isAnyArray as Hg}from"is-any-array";import q from"numeral";import{xSum as pg}from"ml-spectra-processing";function uo(t,e){let n=t.reduce((s,i)=>{if(isNaN(_[i]))throw new Error(`pattern ${i} is not in ${Object.keys(_).join(" ")}`);return s+_[i]},0);if(!yt[n])throw new Error(`The joined pattern from ${t.join(",")} doesn't exist`);return e?.acsFormat?Ft[n]:yt[n]}var ee=(t,e)=>t.localeCompare(e),fg=(t,e)=>ee(t.diaIDs.sort(ee).join(" "),e.diaIDs.sort(ee).join(" ")),fo=(t,e,n)=>Math.abs(t.coupling-e.coupling)<n,dg=(t,e,n)=>fg(t,e)===0&&fo(t,e,n);function yo(t,e={}){let{tolerance:n=.05,ignoreDiaIDs:s=!1,acsFormat:i=!1}=e;return!t.js\|\|t.js.length<2?t:s?(hg(t),po(t,fo,{tolerance:n,acsFormat:i})):(yg(t),po(t,dg,{tolerance:n,acsFormat:i}))}function po(t,e,n){let{tolerance:s,acsFormat:i}=n;t.js.sort((l,r)=>r.coupling-l.coupling);let o=[t.js[0]],a=[o];for(let l=1;l<t.js.length;l++){let r=t.js[l];e(o[o.length-1],r,s)?o.push(r):(o=[r],a.push(o))}t.js=[];for(let l of a){let r="";try{r=uo(l.filter(d=>d.multiplicity).map(d=>d.multiplicity),{acsFormat:i})}catch{t.js.push(...l);continue}let m=pg(l.map(d=>d.coupling))/l.length,c=_t(l.filter(d=>d.atoms).map(d=>d.atoms).flat()),g=_t(l.filter(d=>d.assignment).map(d=>d.assignment).flat()).join(" "),C=_t(l.filter(d=>d.diaIDs).map(d=>d.diaIDs).flat()),u=_t(l.map(d=>d.pathLength)),p={coupling:m,multiplicity:r};C.length===1&&(p.diaIDs=C),u.length===1&&u[0]&&(p.pathLength=u[0]),g.length>0&&(p.assignment=g),c.length>0&&(p.atoms=c),t.js.push(p)}return t}function _t(t){let e=new Set;for(let n of t)e.add(n);return Array.from(e)}function yg(t){if(!t.js)throw new Error("there is not js");for(let e of t.js)if(!e.diaIDs)throw new Error("there is not diaIDs")}function hg(t){if(!t.js)throw new Error("there is not js")}var Dg={h:{nucleus:"1H",deltaFormat:"0.00",couplingFormat:"0.0",observedFrequency:400},c:{nucleus:"13C",deltaFormat:"0.0",couplingFormat:"0.0",observedFrequency:100},f:{nucleus:"19F",deltaFormat:"0.00",couplingFormat:"0.0",observedFrequency:400}};function E2(t,e={}){e.nucleus\|\|(e.nucleus="1H");let n=e.nucleus.toLowerCase().replace(/[0-9]/g,"");e={...Dg[n],ascending:!1,format:"IMJA",...e},t=JSON.parse(JSON.stringify(t)),e.ascending===!0&&t.sort((o,a)=>{let l=Math.min(o.from,o.to),r=Math.min(a.from,a.to);return l-r});let i=Og(t,e);return i.length>0&&(i+="."),i}function Og(t,e){let n=xg(e);n.length===0&&(n="\u03B4 ");let s=[];for(let i of t)Ho(i.kind,e.filter)\|\|bg(i,s,e);return s.length>0?n+s.join(", "):""}function xg(t){let e=[],n=`${Ng(t.nucleus)} NMR`;return t.solvent&&e.push(Pg(t.solvent)),t.observedFrequency&&e.push(`${q(t.observedFrequency1).format("0")} MHz`),e.length>0?n+=` (${e.join(", ")}): \u03B4 `:n+=": \u03B4 ",n}function bg(t,e,n){let s="",i=[],o=[t.from,t.to];if(t.signals&&(t.signals=t.signals.filter(a=>!Ho(a.kind,n.filter))),t.signals&&t.signals.length>0){let a=t.signals;if(a.length>1){n.ascending===!0&&a.sort((m,c)=>m.delta-c.delta);let l=q(Math.max(...o)),r=q(Math.min(...o));if(s+=`${r.format(n.deltaFormat)}-${l.format(n.deltaFormat)}`,s+=` (${ho(t,n)}`,a.some(m=>m.multiplicity\|\|m.js&&m.js.length>0))for(let m of a){i=[],m.delta!==void 0&&(s=jg(s),s+=q(m.delta).format(n.deltaFormat));let c={from:Number.MIN_SAFE_INTEGER,to:Number.MAX_SAFE_INTEGER};Zt(c,m,i,n),i.length>0&&(s+=` (${i.join(", ")})`)}s+=")"}else if(i=[],a[0].delta!==void 0)s+=q(a[0].delta).format(n.deltaFormat),Zt(t,a[0],i,n),i.length>0&&(s+=` (${i.join(", ")})`);else{let l=q(Math.max(...o)),r=q(Math.min(...o));s+=`${r.format(n.deltaFormat)}-${l.format(n.deltaFormat)}`,Zt(t,a[0],i,n),i.length>0&&(s+=` (${i})`)}}else{let a=q(Math.max(...o)),l=q(Math.min(...o));s+=`${l.format(n.deltaFormat)}-${a.format(n.deltaFormat)}`,Zt(t,{},i,n),i.length>0&&(s+=` (${i.join(", ")})`)}e.push(s)}function ho(t,e){let n="";if(t.pubIntegral)n=String(t.pubIntegral);else if(t.integration){let{nucleus:s}=e;n=q(t.integration).format("0")+s[s.length-1]}return n}function vg(t,e,n){let s=ho(t,n);s.length>0&&e.push(s)}function Sg(t,e){let n=t.multiplicity;if(!n){let s=yo(t,{acsFormat:!0,tolerance:.05,ignoreDiaIDs:!0});n=At(s)}n.length>0&&e.push(n)}function Zt(t,e,n,s){for(let i of s.format)switch(i.toUpperCase()){case"I":vg(t,n,s);break;case"M":Sg(e,n);break;case"A":Fg(e,n);break;case"J":Rg(e,n,s);break;default:throw new Error(`Unknow format letter: ${i}`)}}function Pg(t){return t.replace(/(?<num>[0-9]+)/g,"<sub>$<num></sub>")}function Ng(t){return t.replace(/(?<num>[0-9]+)/g,"<sup>$<num></sup>")}function jg(t){return t.length>0&&!/ $/.exec(t)&&!/\($/.exec(t)&&(t+=", "),t}function Mg(t){return t=t.replace(/(?<num>[0-9]+)/g,"<sub>$<num></sub>"),t=t.replace(/"(?<i>[^"])"/g,"<i>$<i></i>"),t}function Rg(t,e,n){if(Hg(t.js)&&t.js.length>0){t.js.sort((i,o)=>o.coupling-i.coupling);let s=[];for(let i of t.js)i.coupling!==void 0&&s.push(q(i.coupling).format(n.couplingFormat));s.length>0&&e.push(`<i>J</i> = ${s.join(", ")} Hz`)}}function Fg(t,e){t.assignment&&e.push(Mg(t.assignment))}function Ho(t="",e=!0){return t=t.toLowerCase(),!!(e&&(t==="impurity"\|\|t==="solvent"))}import{xSequentialFillFromTo as Ig}from"ml-spectra-processing";import{SpectrumGenerator as Tg}from"spectrum-generator";function gt(t){let e=JSON.parse(JSON.stringify(t)),n=t.reduce((s,i)=>{let{atoms:o=[]}=i;return Math.max(...o)>s?Math.max(...o):s},0)+1;return t.forEach((s,i)=>{let{js:o=[],atoms:a=[n++]}=s,{newCouplings:l,tempSignals:r}=Ag(o,a,n+t.length);r.length>0&&e.push(...r),e[i].js=l,e[i].atoms=a}),e.sort((s,i)=>s.delta-i.delta)}function Ag(t,e,n){let s=[];return{newCouplings:t.reduce((o,a)=>{let{atoms:l=[],multiplicity:r,coupling:m}=a;if(l.length===0)if(m&&r){let c=[],g=yt.indexOf(r);for(let C=0;C<g;C++)n++,c.push({coupling:m,atoms:[n]}),s.push(wg(m,[n],e));o.push(...c)}else o.push(a);return o},[]),tempSignals:s}}function wg(t,e,n){return{delta:1e5,atoms:e,js:[{coupling:t,atoms:n}]}}function Do(t,e={}){let n=gt(t);return Wt(n,e)}function kg(t){for(let e of t)if(!e.signals)throw new Error("range has not signals")}var Eg=(t="")=>{switch(t.toUpperCase()){case"13C":return{from:-5,to:206};default:return{from:-.5,to:10.5}}};function J2(t,e={}){kg(t);let{frequency:n=400,lineWidth:s=1,nbPoints:i=161024,shape:o={kind:"gaussian"}}=e,a=(g,C)=>{for(let u=0;u<i;u++)g[u]+=C[u]},{from:l,to:r}=Xg(t,e),m={to:r,from:l,nbPoints:i,shape:o,lineWidth:s,frequency:n},c=new Float64Array(i);for(let g of t){let{integration:C,signals:u=[]}=g,{multiplicity:p=""}=g;if(p==="m"&&u.length<1){let{from:f,to:y}=g;u.push({delta:(f+y)/2,multiplicity:"m"})}let d=new Float64Array(i);for(let f of u){let{multiplicity:y}=f,v=y==="m"\|\|y==="b"\|\|y==="br s"?zg([f],m).y:Do([f],m).y;Oo(v,[f]),a(d,v)}g.integration&&Oo(d,u,{integration:C}),a(c,d)}return{x:Ig({from:l,to:r,size:i}),y:c}}function zg(t,e={}){let{lineWidth:n,frequency:s}=e,i=new Tg(e),o=n3/s;for(let a of t){let{multiplicity:l,delta:r,integration:m=1}=a;if(l==="b"\|\|l==="br s")i.addPeak({x:r,y:m,width:o});else{let c=qg(r,{lineWidth:n,frequency:s});i.addPeaks(c)}}return i.getSpectrum()}function qg(t,e){let{frequency:n,lineWidth:s,intensities:i=[1,2,5,4,5,7,5,4,5,2,1]}=e,o=s/n,a=o1.5,l=[],r=t-ai.length/2;for(let m=0;m<i.length;m++)l.push({x:r+am,y:i[m],width:o});return l}function Oo(t,e,n={}){let{integration:s=e.reduce((o,a)=>{let{integration:l=1}=a;return o+l},0)}=n,i=t.reduce((o,a)=>o+a,0);if(i!==0){let o=s/i1e6;for(let a=0;a<t.length;a++)t[a]=o}}function Xg(t,e){let{from:n,to:s}=Eg(e.nucleus),i=Number.MAX_SAFE_INTEGER,o=Number.MIN_SAFE_INTEGER;for(let r of t)for(let m of r.signals\|\|[])i>m.delta&&(i=m.delta),o<m.delta&&(o=m.delta);let{from:a=Math.min(i-.5,n),to:l=Math.max(o+.5,s)}=e;return{from:a,to:l}}import{v4 as Jg}from"@lukeed/uuid";import{levenbergMarquardt as Vg}from"ml-levenberg-marquardt";import{getShape1D as Gg}from"ml-peak-shape-generator";import{xMinMaxValues as $g}from"ml-spectra-processing";import Bg from"ml-direct";function xo(t,e,n){let{minValues:s,maxValues:i,directOptions:o={}}=n,a=Wg(t,e),l=Bg(a,s,i,o),{optima:r}=l;return{error:l.minFunctionValue,iterations:l.iterations,parameterValues:r[0]}}function Wg(t,e){let{x:n,y:s}=t,i=n.length;return o=>{let a=e(o),l=0;for(let r=0;r<i;r++)l+=(s[r]-a(n[r]))*2;return l}}import{getShape1D as Yg}from"ml-peak-shape-generator";import{xyFindClosestPoint as Lg}from"ml-spectra-processing";var Ht={delta:{init:t=>t.signal.delta,min:t=>t.signal.delta-t.shape.fwhm2,max:t=>t.signal.delta+t.shape.fwhm2,gradientDifference:()=>.002},intensity:{init:t=>t.signal.intensity\|\|1,min:()=>0,max:()=>1.5,gradientDifference:()=>.001},fwhm:{init:t=>t.shape.fwhm,min:t=>t.shape.fwhm.25,max:t=>t.shape.fwhm4,gradientDifference:t=>t.shape.fwhm.002},mu:{init:t=>t.shape.mu\|\|.5,min:()=>0,max:()=>1,gradientDifference:()=>.01},coupling:{init:t=>t.jCoupling.coupling,min:t=>t.jCoupling.coupling.8,max:t=>t.jCoupling.coupling1.2,gradientDifference:()=>.01}};function Ct(t,e){let{frequency:n,maxClusterSize:s=1}=e,i=gt(t),o=J(i);o.clusters=G(o,{frequency:n,maxClusterSize:s});let a=V(o,e).filter(r=>r.x<1e3),l=a.reduce((r,m)=>m.y>r?m.y:r,Number.MIN_SAFE_INTEGER);for(let r of a)r.y/=l;return a}var bo=["init","min","max","gradientDifference"];function vo(t,e,n,s){let i=0,o=[],{shape:a={kind:"gaussian"},baseline:l=n.min,lineWidth:r=1,frequency:m}=s,c=_g({signals:e,data:t,shiftValue:l,frequency:m,range:n.range});for(let g of c){let{shape:C={...a}}=g;C.fwhm\|\|(C.fwhm=r),C.fwhm/=m;let u=Yg(C),p=["delta","intensity",...u.getParameters()],d={min:[],max:[],init:[],gradientDifference:[]};for(let h of p)for(let D of bo)d[D].push(Zg({signal:g,frequency:m,parameter:h,property:D,minMaxY:n,shapeFct:u}));for(let h of g.js\|\|[])for(let D of bo){let S="coupling",O=s?.parameters?.[S]?.[D];if(O)if(typeof O=="number")d[D].push(Dt(O,S,D,n,m,s.baseline));else{let b=O({jCoupling:h});d[D].push(Dt(b,S,D,n,m,s.baseline))}if(!Ht[S])throw new Error(`No default parameter for ${S}`);let H=Ht[S][D];d[D].push(H({jCoupling:h}))}let f=i,y=f+p.length-1,v=y+1,x=v+g.js.length-1;i+=x-f+1,o.push({shape:C,shapeFct:u,signal:g,parameters:p,propertiesValues:d,fromIndex:f,toIndex:y,fromIndexCoupling:v,toIndexCoupling:x})}return o}function _g(t){let{signals:e,data:n,frequency:s,shiftValue:i,range:o}=t,a=l=>{let r=Ct([l],{frequency:s,maxClusterSize:1}),m=r.reduce((g,C)=>C.y>g.y?C:g,r[0]),{y:c}=Lg(n,m.x);return c};return e.map(l=>{let{intensity:r=a(l)}=l;return{...l,js:l.js\|\|[],intensity:(r-i)/o}})}function Zg(t){let{signal:e,frequency:n,parameter:s,property:i,minMaxY:o,shapeFct:a}=t,l=e?.parameters?.[s]?.[i];if(l)return Dt(l,s,i,o,n,t.baseline);let r=t?.parameters?.[s]?.[i];if(r){if(typeof r=="number")return Dt(r,s,i,o,n,t.baseline);{let c=r(e);return Dt(c,s,i,o,n,t.baseline)}}if(!Ht[s])throw new Error(`No default parameter for ${s}`);let m=Ht[s][i];return m({signal:e,shape:a})}function Dt(t,e,n,s,i,o){return e==="intensity"?n==="gradientDifference"?t:o!==void 0?(t-o)/s.range:(t-s.min)/s.range:e==="fwhm"?t/i:t}var Ug={maxClusterSize:1};function So(t,e){let n={...Ug,...e};return function(i){let o=[];for(let a of t){let l=i[a.fromIndex],r=i[a.fromIndex+1];for(let g=2;g<a.parameters.length;g++)a.shapeFct[a.parameters[g]]=i[a.fromIndex+g];let m=a.signal.js;for(let g=0;g<m.length;g++)m[g].coupling=i[a.fromIndexCoupling+g];let c=Ct([{delta:l,js:m}],n);o.push(...c.map(g=>({intensity:r,shape:a.shapeFct,...g})))}return a=>{let l=0;for(let r of o){let{x:m,y:c,intensity:g,shape:C}=r;l+=cgC.fct(a-m)}return l}}}var Kg={damping:1.5,maxIterations:100,errorTolerance:1e-8},Qg={iterations:25};function Py(t,e,n){let{optimization:s={},simulation:i,...o}=n,a=$g(t.y),l={...a,range:a.max-a.min},r=vo(t,e,l,{frequency:i.frequency,...o}),{baseline:m=l.min}=n,c=new Float64Array(t.y.length);for(let b=0;b<t.y.length;b++)c[b]=(t.y[b]-m)/l.range;let g=r[r.length-1].toIndexCoupling+1,C=new Float64Array(g),u=new Float64Array(g),p=new Float64Array(g),d=new Float64Array(g),f=0;for(let b of r){for(let P=0;P<b.parameters.length;P++)C[f]=b.propertiesValues.min[P],u[f]=b.propertiesValues.max[P],p[f]=b.propertiesValues.init[P],d[f++]=b.propertiesValues.gradientDifference[P];for(let P=b.parameters.length;P<b.parameters.length+b.signal.js.length;P++)C[f]=b.propertiesValues.min[P],u[f]=b.propertiesValues.max[P],p[f]=b.propertiesValues.init[P],d[f++]=b.propertiesValues.gradientDifference[P]}let y=So(r,i),{kind:v,options:x}=s,[h,D]=v==="direct"?[xo,Qg]:[Vg,Kg],O=h({x:t.x,y:c},y,{minValues:C,maxValues:u,initialValues:p,gradientDifference:d,...D,...x}).parameterValues,H=[];for(let b of r){let{fromIndexCoupling:P}=b,j=b.signal.js.map((w,I)=>(w.coupling=O[P+I],w)),N=O[b.fromIndex],R=Ct([{delta:N,js:j}],i),F=O[b.fromIndex+1]l.range+m,M=[];for(let{x:w,y:I}of R){let T={id:Jg(),x:w,y:FI,width:0,shape:{...b.shape}};for(let Y=2;Y<b.parameters.length;Y++)T.shape[b.parameters[Y]]=O[b.fromIndex+Y];T.shape.fwhm=i.frequency,T.width=Gg(T.shape).fwhmToWidth(T.shape.fwhm),M.push(T)}H.push({delta:N,js:j,shape:{...M[0].shape},intensity:F,peaks:M})}return H}import{xSequentialFillFromTo as tC}from"ml-spectra-processing";var nC=Math.PI2;function wy(t,e){let{lb:n=1,from:s=0,to:i=10,nbPoints:o=1024,frequency:a=400,maxClusterSize:l=8}=e,r=J(t);r.clusters=G(r,{frequency:a,maxClusterSize:l});let m=V(r,{frequency:a}),c=new Float64Array(o),g=new Float64Array(o),C=Math.abs(i-s),u=o/(Ca),p=tC({size:o,from:0,to:u});for(let y of m){let{x:v,y:x}=y,h=vanC;for(let D=0;D<o;D++)c[D]+=xMath.cos(hp[D]),g[D]+=xMath.sin(hp[D])}let{windowData:d,...f}=L({re:c,im:g},{pointsToShift:0,compose:{length:o,shapes:[{start:0,shape:{kind:"exponential",options:{dw:u/(o-1),lb:n}}}]}});return f}function Po(t){return t.getAllAtoms()<1}import{Molecule as eC}from"openchemlib/full";function zy(t){return t?.match(/V[23]0/)?!Po(eC.fromMolfile(t)):!1}var Ut=[];for(let{label:t,value:e,names:n}of B)Ut.push(t,e,...n);Ut=Ut.sort((t,e)=>e.length-t.length);function Jt(t){if(t=t.replace(/broad/g,""),t=t.replace(/br\.?/g,""),/^\s$/.exec(t))return[];let e=new RegExp(Ut.join("\|"),"g"),n=t.match(e);return n?n.map(s=>s.trim()):[t]}function Vt(t){let e=/ (?<before>[^(]?) $ (?<inside>.?) $ (?<after>.?) /.exec(t);return e?e.groups:{before:t,inside:"",after:""}}function Gt(t,e={}){let{nucleus:n,frequency:s,logger:i}=e,o=Vt(t);if(!o.before)return;let a=/.?(?<from>-?[0-9.]+)-?(?<to>-?[0-9.])./.exec(o.before);if(!a?.groups)return;let l=a.groups.to!=="",r=Number(a.groups.from),m=l?Number(a.groups.to):r,c=o.inside.split(/ , /),g={delta:NaN,js:[]},C={from:r,to:m,signals:[g]},u=c.filter(y=>y.match(/^[0-9]+\sH$/));u.length===1&&(C.integration=Number(u[0].replace("H","")));let p=c.filter(y=>y.match(/^([br ])\.\s[a-zA-Z]+\.$/));if(p.length===1){let y=p[0];y==="m"?l?(g.delta=(r+m)/2,g.multiplicity=y):(g.delta=r,g.multiplicity=y):l\|\|(g.delta=r,g.multiplicity=y)}else l?(g.delta=(r+m)/2,g.multiplicity="s"):(g.delta=r,g.multiplicity="s");let d=c.filter(y=>y.match(/(Hz\|J\|^[0-9.]+$)/)).map(y=>Number(y.replace(/J[0-9.]\s=/,"J =").replace(/[^0-9.]/g,""))),f=Jt(g.multiplicity\|\|"");if(f.length===d.length)for(let y=0;y<f.length;y++)g.js?g.js.push({coupling:d[y],multiplicity:f[y]}):i.error(`A range has not couplings: ${t}`);if(C.from===C.to&&(C={...C,...zt(g,{nucleus:n,frequency:s})}),isNaN(C.from)\|\|isNaN(C.to)){i.error(`A range could not be parsed: ${t}`);return}return C}function Vy(t,e={}){let{logger:n}=e,s={info:{dimension:1},ranges:[],acsString:t,normalized:t.replace(/\.\s$/,"").replace(/[\r\n\t]/g," ").replace(/[;:]/g,",").replace(/\}/g,")").replace(/\{/g,"(").replace(/[\u2011\u2012\u2013\u2014\u2015\u2212]/g,"-")};return oC(s),sC(s,e),n?.info(`Found: ${s.ranges.length} ranges`),s}function sC(t,e={}){let{logger:n}=e;for(let s of t.parts)if(s.toLowerCase().includes("nmr"))iC(t,s);else{t.info.frequency\|\|(t.info.frequency=400,n?.warn("Frequency not defined, assuming 400 MHz")),t.info.nucleus\|\|(t.info.nucleus="1H",n?.warn("Nucleus not defined, assuming 1H"));let i=Gt(s,{...t.info,logger:n});i&&t.ranges.push(i)}}function iC(t,e){let n=Vt(e),s=n.before.replace(/[ -]nmr[ -]/i,"").replace(/[ -]/g,"");if(/^[0-9]+[A-Z][a-z]?$/.exec(s)&&(t.info.nucleus=s),/^[A-Z][a-z]?[0-9]+$/.exec(s)&&(t.info.nucleus=s.replace(/^([A-Z][a-z]?)([0-9]+)$/,"$2$1")),n.inside){let i=n.inside.split(/[,]/),o=i.filter(l=>/[0-9]{2}/.exec(l));if(o.length){let l=o[0].replace(/[^0-9]/g,"");l.length>1&&(t.info.frequency=Number(l))}let a=i.filter(l=>!l.match(/[0-9]{2}/));a.length&&(t.info.solvent=a[0])}}function oC(t){let e=[],n=0;for(let a=0;a<t.normalized.length;a++)",;)".includes(t.normalized[a])&&(e.push(t.normalized.slice(n,a+1)),n=a+1);e.push(t.normalized.slice(n));let s=[],i="",o=0;for(let a of e)i+=a,o+=(a.match(/$/g)\|\|[]).length,o-=(a.match(/$/g)\|\|[]).length,o===0&&(s.push(i),i="");i&&s.push(i),s=s.filter(a=>!a.match(/^[,; ]$/));for(let a=0;a<s.length;a++)s[a]=s[a].replace(/ [,;]+$/,"").replace(/ +/g," ").trim();t.parts=s}import{gyromagneticRatio as No}from"gyromagnetic-ratio";function Qy(t){if(No[t])return t;if(t.toLowerCase()==="proton")return"1H";let e=t.replace(/[^0-9]/g,"");if(!e)return t;for(let n in No)if(n.includes(e))return n;return t}import{gsd as aC,optimizePeaks as lC,joinBroadPeaks as rC,setShape as mC}from"ml-gsd";import{savitzkyGolay as cC}from"ml-signal-processing";import{xyExtract as gC,xNoiseSanPlot as CC,xAbsoluteMedian as uC,xMaxAbsoluteValue as Mo}from"ml-spectra-processing";function $t(t,e){return Tt(t,{...e,convertTo:"hz"})}function Ro(t,e){let{from:n,to:s,frequency:i,noiseLevel:o,thresholdFactor:a=3,minMaxRatio:l=.05,broadRatio:r=25e-5,useSanPlot:m=!1,smoothY:c=!0,optimize:g=!1,factorLimits:C=4,realTopDetection:u=!0,shape:p={kind:"gaussian"},optimization:d={kind:"lm"},broadWidth:f=.25,sgOptions:y={},direction:v="positive"}=e,x=1/i/(t.x[1]-t.x[0]),h=Math.max(Math.round(x/2),5),{windowSize:D=h-h%2+1,polynomial:S=3}=y;if(!D)throw new oe({windowSize:D,ws:h,pointsPerHz:x,frequency:i,x:t.x.slice(0,2),sgOptions:y,autoWindowSizeFormula:"ws - (ws % 2) + 1",pointsPerHzFormula:"1 / frequency / (x[1] - x[0])"});if(t.x.length<D)return[];let O,{maxAbsDdY:H}=e;if(n!==void 0&&s!==void 0){if(!("maxAbsDdY"in e)){let j=cC(t,{windowSize:D,polynomial:S,derivative:2});H=Mo(j.data.y)}O=gC(t,{zones:[{from:n,to:s}]})}else O=t;let b=fC(O.y,{noiseLevel:o,useSanPlot:m,thresholdFactor:a}),P={shape:p,maxAbsDdY:H,frequency:i,broadWidth:f,optimize:g,factorLimits:C,maxCriteria:!0,sgOptions:{windowSize:D,polynomial:S},minMaxRatio:l,broadRatio:r,noiseLevel:b.positive,smoothY:c,optimization:d,realTopDetection:u};switch(v){case"positive":return ie(O,P);case"negative":return jo(O,b,P);case"both":return[...ie(O,P),...jo(O,b,P)];default:throw Error(`Unknown distribution ${v}`)}}function jo(t,e,n){return n.noiseLevel=e.negative,n.maxCriteria=!1,ie(t,n)}function ie(t,e){let{shape:n,maxAbsDdY:s,frequency:i,broadWidth:o,optimize:a,maxCriteria:l,factorLimits:r,sgOptions:m,minMaxRatio:c,broadRatio:g,noiseLevel:C,smoothY:u,optimization:p,realTopDetection:d}=e,f=aC(t,{sgOptions:m,maxCriteria:l,minMaxRatio:c,noiseLevel:C,smoothY:u,realTopDetection:d}),y=mC(f,{output:f,shape:n}),v=o?rC(y,{shape:n,broadWidth:o,optimization:p,broadRatio:pC(f,{maxAbsDdY:s,broadRatio:g})}).map(se):y.map(se);return $t(a?lC(t,v,{shape:n,factorLimits:r,optimization:p}).map(se):v,{frequency:i})}function pC(t,e={}){let{maxAbsDdY:n,broadRatio:s=.0025}=e;if(n&&t.length>0){let i=Mo(t.map(o=>o.ddY));return sn/i}return s}function fC(t,e){let{noiseLevel:n,useSanPlot:s,thresholdFactor:i}=e,o=a=>typeof a=="number"?{positive:a,negative:-a}:a;return n?o(n):s?CC(t,{factorStd:i}):o(uC(t)i)}function se(t){let{id:e,shape:n,x:s,y:i,width:o}=t;return{id:e,x:s,y:i,width:o,shape:n}}var oe=class extends Error{constructor(e){super("windowSize must be an odd integer >= 5, check data property of this error for contextual information"),this.data=e}};import{xGetFromToIndex as RC,xyMaxYPoint as FC}from"ml-spectra-processing";import{v4 as ko}from"@lukeed/uuid";import{xyIntegration as jC}from"ml-spectra-processing";import{v4 as dC}from"@lukeed/uuid";function Fo(t){t.sort((e,n)=>e.from-n.from);for(let e=0;e<t.length-1;e++){let n=t[e],s=t[e+1];n.to>s.from&&(n.id=dC(),n.to=Math.max(s.to,n.to),n.signals&&s.signals&&(n.signals=n.signals.concat(s.signals)),n.integration!==void 0&&(n.integration+=s.integration\|\|0),t.splice(e+1,1),e--)}return t}var Kt=["s","d","t","q","quint","h","sept","o","n"],yC=2.5,hC=1,HC={jAxis:"x",intensity:"intensity"};function DC(t){if(!("symRank"in t))throw new Error("Internal error, symRank was not calculated");if(!("mask"in t))throw new Error("Internal Error, mask was not added")}var Qt={compilePattern:(t,e={})=>{let{jAxisKey:n=HC,symRatio:s=2.5}=e,i=PC(t,{...e,symRatio:s,maxError:yC,iteration:1,jAxisKey:n});if(i.multiplicity="m",i.asymmetric=!0,DC(i),i.symRank>=.95&&i.peaksComp.length<32){i.asymmetric=!1;let o,a,l,r=1,m=[];for(let c=0;c<9;c++){let g=NC(i,c),C=!1;if(g.length===1&&c===0)C=!0;else if(g.length<=1)continue;let u=SC(g);a=2c;let p=null,d=1;for(;!C&&(p=vC(u,a))!==null&&d<400;){let f=new Array(p.length);r=1;for(let h=0;h<p.length;h++){f[h]=new Array(p[h]);for(let D=0;D<p[h];D++)f[h][D]=r++}m=[];let y=1;m.push(g[1].x-g[0].x),o=g[0].x,f[0].splice(0,1),f[1].splice(0,1),r=1;let v=2;for(l=2c-1;m.length<c&&v<l&&r<g.length;){for(d+=1,y++;r<g.length&&f[r].length===0;)r++;if(r<g.length){m.push(g[r].x-g[0].x),f[r].splice(0,1),v++;for(let h=2;h<=y;h++){let D=0;for(let S=0;S<h;S++)D+=m[S];for(let S=1;S<f.length;S++)if(Math.abs(g[S].x-(o+D))<.25){f[S].splice(0,1),v++;break}}}}let x=bC(m);C=!0;for(let h=0;h<x.length;h++)x[h].intensity!==p[h]&&(C=!1)}C&&OC(i,m)}}for(let o of i.peaksComp)o.x/=i.observe,o.width=i.observe;return i}};function OC(t,e){let n=t.peaksComp,s=n.length;t.startX=n[0].x/t.observe-n[0].width,t.stopX=n[s-1].x/t.observe+n[s-1].width,t.integralData.from=n[0].x/t.observe-n[0].width3,t.integralData.to=n[s-1].x/t.observe+n[s-1].width3,t.maskPattern=t.mask2,t.multiplicity=xC(t,e),t.pattern=t.multiplicity}function xC(t,e){let s="",i=1,o=[];if(e&&e.length>0){e.sort((l,r)=>r-l);for(let l=0;l<e.length-1;l++)Math.abs(e[l]-e[l+1])<.05?i++:(o.push({coupling:Math.abs(e[l]),multiplicity:Kt[i]}),s+=Kt[i],i=1);let a=e.length-1;o.push({coupling:Math.abs(e[a]),multiplicity:Kt[i]}),s+=Kt[i],t.nmrJs=o}else s="s",Math.abs(t.startX-t.stopX)t.observe>16&&(s="br s");return s}function bC(t){let n=[{x:0,intensity:2*t.length}];for(let s of t)for(let i=n.length-1;i>=0;i--)n.push({x:n[i].x+s/2,intensity:n[i].intensity/2}),n[i].x=n[i].x-s/2,n[i].intensity=n[i].intensity/2;n.sort((s,i)=>s.x-i.x);for(let 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n=ae(t,e);if(!n.peaksComp)throw new Error("internal peaksComp was not created");let s=n.peaksComp,i=n.mask,o=t.delta;t.delta=(t.peaks[0].x+t.peaks[t.peaks.length-1].x)/2;let a=ae(t,e);if(!a.peaksComp)throw new Error("internal peaksComp was not created");return a.peaksComp.length>s.length?a:(t.delta=o,t.peaksComp=s,t.mask=i,n)}function ae(t,e){let{symRatio:n,iteration:s,jAxisKey:{jAxis:i,intensity:o}}=e,a=JSON.parse(JSON.stringify(t)),l,r,m,c,g,C=new Array(a.peaks.length);for(let H=0;H<C.length;H++){let b=a.peaks[H];C[H]={x:b[i]a.observe,intensity:b[o],width:b.width/a.observe}}for(let H=C.length-2;H>=0;H--)Math.abs(C[H].x-C[H+1].x)<.25&&(C[H].x=C[H].xC[H].intensity+C[H+1].xC[H+1].intensity,C[H].intensity=C[H].intensity+C[H+1].intensity,C[H].x/=C[H].intensity,C[H].intensity/=2,C[H].width+=C[H+1].width,C.splice(H+1,1));a.peaksComp=C;let u=C.length,p=new Array(u);a.mask=p;let 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grease"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{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"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{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"}];import{linearSumAssignment as $o}from"linear-sum-assignment";import{Matrix as gu}from"ml-matrix";import{gaussianFct as Cu}from"ml-peak-shape-generator";import{xFindClosestIndex as Vo,xMaxValue as uu}from"ml-spectra-processing";var{stringify:mu,parse:cu}=JSON;function on(t){return cu(mu(t))}function Ko(t,e,n={}){let s=on(t).sort((l,r)=>l.x-r.x),i=s.map(l=>l.x),{markSolventPeaks:o=!1,solventZoneExtension:a=1.2}=n;for(let l of e){let r=l.peaks?l.peaks:pu(l);r.sort((b,P)=>b.x-P.x);let m=Vo(i,r[r.length-1].x+a),c=Vo(i,r[0].x-a),g=s.filter((b,P)=>P>=c&&P<=m),C=[],u=[],p=[];for(let b of g){let{peaks:P,delta:j}=Go(b,l,r),N=fu(P,g),R=0,F=0,M=0;for(let w=0;w<N.length;w++)F+=Math.abs(P[w].y-N[w].y),R+=Math.abs(P[w].x-N[w].x);N.length===0?(R=Number.MAX_SAFE_INTEGER,F=Number.MAX_SAFE_INTEGER,M=Number.MAX_SAFE_INTEGER):M=Cu(Math.abs(l.delta-j),.5),C.push(F),u.push(R),p.push(M)}let[d,f,y]=[C,u,p].map(b=>{let P=uu(b);return P===0?1:P}),v=-1,x=Number.MAX_SAFE_INTEGER,h=[];for(let b=0;b<u.length;b++){let P=(C[b]/d+u[b]/f+1-p[b]/y)/3;h.push(P),x>P&&(v=b,x=P)}if(x<0\|\|v<0)return s;let{peaks:D}=Go(g[v],l,r),S=Qo(D,g),{rowAssignments:O,gain:H}=$o(S,{maximaze:!1});if(H<0)return s;if(o)for(let b of O)s[b+c].kind="solvent";else{O.sort((b,P)=>P-b);for(let b of O)s.splice(b+c,1)}}return s}function pu(t,e={}){let n=gt([t]),s=J(n),{frequency:i=400,maxClusterSize:o=8}=e;return s.clusters=G(s,{frequency:i,maxClusterSize:o}),V(s).filter(l=>l.x<1e3)}function Go(t,e,n){let s=JSON.parse(JSON.stringify(n)),i=t.x-e.delta;n.length>1&&n.length%2===0&&(i+=n[0].x);let o=s.reduce((l,r)=>r.y>l?r.y:l,s[0].y),a=0;for(let l of s)l.x+=i,l.y/=o,a+=l.x;return{peaks:s,delta:a/s.length}}function fu(t,e){let n=Qo(t,e),{rowAssignments:s,gain:i}=$o(n,{maximaze:!1});if(i===-1)return[];let o=[],a=Number.MIN_SAFE_INTEGER;for(let l of s)a<e[l].y&&(a=e[l].y),o.push({...e[l]});return o.forEach((l,r,m)=>m[r].y/=a),o}function Qo(t,e){let n=e.length,s=t.length,i=new gu(s,n);for(let o=0;o<s;o++)for(let a=0;a<n;a++)i.set(o,a,Math.abs(t[o].x-e[a].x));return i}import{v4 as du}from"@lukeed/uuid";function Ih(t,e,n={}){let{frequency:s=400}=n,i=Lt(on(t)),o=[];for(let r of i){let m=r.id;for(let c of r.signals\|\|[]){let 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B.find(e=>{let{label:n,value:s,names:i}=e;return[n,s,...i].includes(t.replace(/\./,""))})}function na(t,e=[]){let n=an(t);return n&&!e.includes(n.label)&&!e.includes(n.value)&&!n.names.some(s=>e.includes(s))}function Wh(t,e=[]){if(t===void 0\|\|t.length===0)return!1;let n=Jt(t);return n.join("").length===t.length&&n.every(i=>na(i,e))}function _h(t){let e=an(t);if(!e)throw new Error(`multiplet ${t} is not supported`);let{value:n,label:s}=e;return t===s?n:s}import{v4 as hu}from"@lukeed/uuid";import{gsd as Hu}from"ml-gsd";import{createFromToArray as Du,zonesNormalize as ea}from"ml-spectra-processing";function Gh(t,e={}){let{widthFactor:n=20,nbZones:s=5,padding:i=.05,tolerance:o=.01,minWidth:a=.02}=e,l=Hu({x:t.x,y:t.re}),r={from:t.x[0],to:t.x[t.x.length-1]},m=l.map(p=>({from:p.x-np.width,to:p.x+np.width})),c=a(r.to-r.from),g=ea(m),C=ea([r],{exclusions:g}).filter(p=>p.to-p.from>c).map(p=>{let d=(p.from+p.to)/2,f=p.to-p.from;return{...p,middle:d,length:f}});return Ou(t.x,C,{nbZones:s,padding:i,tolerance:o}).map(p=>({from:p.from,to:p.to,id:hu()}))}function Ou(t,e,n){let{nbZones:s,padding:i,tolerance:o}=n,a=t[0],l=t[t.length-1],r=l-a,m=a+ri,c=l-ri,g=Du({from:m,to:c,length:s}),C=[];for(let u of g)xu(C,e,u,{targetRange:o*r});return C}function xu(t,e,n,s){let{targetRange:i}=s,o=n-i,a=n+i,l=[];for(let m of e)m.to<o\|\|m.from>a\|\|l.push(m);if(l.length===0)return;l.sort((m,c)=>c.length-m.length);let r=l[0];t.includes(r)\|\|t.push(r)}export{mt as DatumKind,X as Filters,xt as Filters1D,ni as Filters2D,bi as FiltersManager,B as MultiplicityPatterns,Ci as RangeUtilities,q9 as SignalKinds,Nt as SignalKindsToInclude,oe as XYAutoPeaksPickingWindowSizeError,L as apodization,rn as apodizationFilter,ph as carbonImpurities,jt as checkIntegralKind,na as checkMultiplet,Wh as checkMultiplicity,Ft as couplingACSPatterns,yt as couplingPatterns,Os as fftDirectDimension,Ps as fftIndirectDimension,an as findMultiplet,T5 as get13CAssignments,Rt as get1DErrorFactor,j5 as get1HAssignments,fi as get2DErrorFactor,S2 as getAssignments,Gh as getBaselineZones,Ch as getDatabase,Qn as getFrequency,Bn as getPeakDelta,lt as getShiftX,vi as impurities,Po as isEmptyMolecule,zy as isMolfileNotEmpty,ri as isRangeExists,yi as isZoneExists,ei as mapIntegrals,oi as mapPeaks,mi as mapRanges,hi as mapZones,Ih as markSolventPeaks,Qy as normalizeNucleus,Py as optimizeSignals,Of as peakToXY,Si as peaksFilterImpurities,Ni as peaksToXY,Z as predict,o5 as predictSpectra,dh as protonImpurities,zt as rangeFromSignal,E2 as rangesToACS,J2 as rangesToXY,Vy as resurrect,yo as signalJoinCouplings,At as signalMultiplicityPattern,Wi as signals2DToZ,wy as signalsToFID,Ai as signalsToRanges,Wt as signalsToXY,_i as simulate1D,Ko as solventSuppression,Jt as splitPatterns,_h as translateMultiplet,si as updateIntegralsRelativeValues,pi as updateRanges,ui as updateRangesRelativeValues,Re as xBackwardLinearPrediction,_e as xForwardLinearPrediction,Ro as xyAutoPeaksPicking,N3 as xyAutoRangesPicking,E3 as xyCalculateT1,w3 as xyPeaksOptimization,Xs as xyzAutoPhaseCorrection,qo as xyzAutoSignalsPicking,Y3 as xyzAutoZonesPicking,mh as xyzJResAnalyzer,In as xyzPhaseCorrection};
1	+ var aa=Object.defineProperty;var A=(t,e)=>{for(var n in e)aa(t,n,{get:e[n],enumerable:!0})};var Si={};A(Si,{addFilter:()=>Un,applyFilter:()=>Im,deleteFilter:()=>km,enableFilter:()=>vi,lookupForFilter:()=>bi,reapplyFilters:()=>Zn});import{v4 as wm}from"@lukeed/uuid";function ue(t){let{x:e,re:n,im:s}=t\|\|{x:[],re:[],im:[]};return{x:e.slice(),re:n.slice(),im:s?.slice()\|\|null}}function fe(t){let e={};if(la(t))for(let n in t)pe(e,n,t[n]);else for(let n in t)pe(e,n,t[n]);return e}function la(t){return"re"in t}function pe(t,e,n){if(n){let{z:s,...i}=n;t[e]={z:s.slice(),...i}}}var cn={};A(cn,{DOMAIN_UPDATE_RULES:()=>ma,apply:()=>ca,id:()=>Re,isApplicable:()=>Fe,name:()=>ra,reduce:()=>ga});function ft(t,e){let n=t.length,{windowData:s,start:i=0,length:o=n,pointsToShift:a=0,output:l=new Float64Array(t)}=e,r=Math.min(i+o,n-a);for(let m=i,c=0;m<r;m++)l[m]=s[c++];for(let m=n-1,c=0;m>n-a-1;m--)l[m]=s[c++];return l}function de(t,e){let n=new Float64Array(e),s=Number.MIN_SAFE_INTEGER;for(let 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tt(t,e){let{re:n,im:s}=t,{nbCoefficients:i,nbPoints:o,nbInputs:a=n.length/2}=e,l=Math.abs(o),r=o<0?l:0,m=2Math.ceil((a+l+i)/2);if(n.length<m-r)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${n.length})`);let c=new Float64Array(2m);for(let u=0;u<m-r;u++)c.set([n[u],s[u]],(u+r)2);Ae(c,{nbInputs:a2,nbCoefficients:i,nbPoints:l2,output:c});let g=new Float64Array(n.length),C=new Float64Array(s.length);for(let u=0;u<2l;u+=2)g[u>>1]=c[u],C[u>>1]=c[u+1];return o<0?(g.set(n.slice(0,n.length-l),l),C.set(s.slice(0,n.length-l),l)):(g.set(n.slice(o),l),C.set(s.slice(o),l)),{re:g,im:C}}var we="backwardLinearPrediction",fa="Backward Linear Prediction Filter",da={updateXDomain:!0,updateYDomain:!0};function ya(t,e={}){if(!Ie(t))throw new Error("Digital Filter is not applicable on this 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Float64Array(t.data.im),o=Math.floor(n),a=0;o+=0;let l=new Float64Array(s.length),r=new Float64Array(i.length);l.set(s.slice(o)),l.set(s.slice(a,o),s.length-o),r.set(i.slice(o)),r.set(i.slice(a,o),i.length-o),t.data.re=l,t.data.im=r}function Ee(t){return!!(t.info.isComplex&&t.info.isFid)}function Ra(){return{once:!0,reduce:void 0}}var fn={};A(fn,{DOMAIN_UPDATE_RULES:()=>wa,apply:()=>Ia,id:()=>Fa,isApplicable:()=>qe,name:()=>Aa,reduce:()=>Ta});import{xEnsureFloat64 as pn,xyEquallySpaced as ze}from"ml-spectra-processing";var Fa="equallySpaced",Aa="Equally spaced",wa={updateXDomain:!1,updateYDomain:!1};function Ia(t,e={}){if(!qe(t))throw new Error("Equally Spaced is not applicable on this data");let{from:n,to:s,numberOfPoints:i,exclusions:o}=e,{x:a,re:l,im:r}=t.data,m=ze({x:a,y:l},{from:n,to:s,numberOfPoints:i,exclusions:o});if(t.data.x=pn(m.x),t.data.re=pn(m.y),r){let c=ze({x:a,y:l},{from:n,to:s,numberOfPoints:i,exclusions:o});t.data.im=pn(c.y)}}function 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nt(t,e){let{re:n,im:s}=t,{nbCoefficients:i,nbPoints:o,nbInputs:a=n.length}=e,l=Math.abs(o),r=o<0?l:0,m=2Math.ceil((a+l+i)/2);if(n.length<m-r)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${n.length})`);let c=new Float64Array(2m),g=n.length-m+r;for(let p=0;p<m-r;p++)c.set([n[g+p],s[g+p]],2p);Ue(c,{nbInputs:a2,nbCoefficients:i,nbPoints:l2,output:c});let C=new Float64Array(n.length+r),u=new Float64Array(r+s.length);o<0?(C.set(n),u.set(s)):(C.set(n.slice(0,n.length-o)),u.set(s.slice(0,s.length-o)));for(let p=0;p<2l;p+=2)C[C.length-1-(p>>1)]=c[c.length-2-p],u[C.length-1-(p>>1)]=c[c.length-1-p];return{re:C,im:u}}function et(t,e,n){let s=2t,i=2e;if(n===0){if(s<e)return 0;if(e<s&&s<i)return e;if(i<s)return n-e}return e<n?n-e:0}var Je="forwardLinearPrediction",sl="Forward Linear Prediction Filter",il={updateXDomain:!0,updateYDomain:!0};function ol(t,e={}){if(!Ve(t))throw new Error("Digital Filter is not applicable on this 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i=t.filters?.find(u=>u.name==="digitalFilter"&&u.flag),o=i?Math.floor(i.value.digitalFilterValue):0,{re:a,im:l}=st(t.data,{pointsToShift:o,nbPoints:s}),r=new Float64Array(s),m=Math.min(s,t.data.re.length),{x:c}=t.data;r.set(c.slice(0,m-o));let g=c[1]-c[0],C=c[m-o-1];for(let u=m-o;u<s;u++)C+=g,r[u]=C;t.data={...t.data,re:a,im:l,x:r}}function ss(t){return!!(t.info?.isComplex&&t.info?.isFid)}function Rl(t,e){return delete e.factor,{once:!0,reduce:e}}var xt={apodization:cn,backwardLinearPrediction:gn,forwardLinearPrediction:hn,exclusionZones:dn,signalProcessing:On,baselineCorrection:Cn,digitalFilter:un,equallySpaced:fn,fft:yn,phaseCorrection:Hn,shiftX:Dn,zeroFilling:xn};var bn={};A(bn,{DOMAIN_UPDATE_RULES:()=>wl,apply:()=>Il,id:()=>Fl,isApplicable:()=>os,name:()=>Al,reduce:()=>Tl});import{matrixMinMaxZ as is}from"ml-spectra-processing";var Fl="apodizationDimension1",Al="Apodization on Dimension 1",wl={updateXDomain:!0,updateYDomain:!0};function Il(t,e={}){if(!os(t))throw new 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Sn={};A(Sn,{DOMAIN_UPDATE_RULES:()=>Wl,apply:()=>Yl,id:()=>cs,isApplicable:()=>gs,name:()=>Bl,reduce:()=>Ll});import{matrixMinMaxZ as ms}from"ml-spectra-processing";var cs="blpDimension1",Bl="Backward-LP Dimension 1",Wl={updateXDomain:!0,updateYDomain:!0};function Yl(t,e={}){if(!gs(t))throw new Error("Backward Linear Prediction on dimension 1 is not applicable on this data");let{data:{re:n,im:s},info:i}=t,o=n.z,a=s.z,l=o.length,r=o[0].length,m=[],c=[],{lpNumberOfCoefficients:g=[15,15],tdOff:C=[0,0]}=i,{nbCoefficients:u=g[0],nbPoints:p=C[0]/2,nbInputs:d=Math.floor(r-(p<0?0:p)-u)}=e;if(p===0\|\|u===0)return;let f=t.filters.find(h=>h.name===cs);f&&(f.value={nbCoefficients:u,nbPoints:p,nbInputs:d});for(let h=0;h<l;h++){let{re:D,im:S}=tt({re:o[h],im:a[h]},{nbInputs:d,nbPoints:p,nbCoefficients:u});m.push(D),c.push(S)}let y=ms(m),v=ms(c),x={re:{...n,z:m,minZ:y.min,maxZ:y.max},im:{...s,z:c,minZ:v.min,maxZ:v.max}};if(p<0){let 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d=C<0?-1C:0,f=Cs({nbRows:l+d,nbColumns:r}),y=Cs({nbRows:l+d,nbColumns:r});for(let D=0;D<r;D++){let{re:S,im:O}=tt({re:k(o,D),im:k(a,D)},{nbInputs:u,nbPoints:C,nbCoefficients:g});E(f,S,D),E(y,O,D)}let v=us(f),x=us(y),h={re:{...s,z:f,minZ:v.min,maxZ:v.max},im:{...i,z:y,minZ:x.min,maxZ:x.max}};if(C<0){let{minY:D,maxY:S}=s,O=(S-D)/(l-1),H=S+Od;h.re.maxY=H,h.im.maxY=H}Object.assign(t.data,h)}function fs(t){return!!(t.info.isComplex&&t.info.isFid)}function Jl(){return{once:!0,reduce:void 0}}var Nn={};A(Nn,{DOMAIN_UPDATE_RULES:()=>Gl,apply:()=>$l,id:()=>ys,isApplicable:()=>hs,name:()=>Vl,reduce:()=>Kl});function ds(t,e){let{digitalFilterValue:n=0}=e,s=new Float64Array(t.re),i=new Float64Array(t.im),o=Math.floor(n),a=0;o+=0;let l=new Float64Array(s.length),r=new Float64Array(i.length);return l.set(s.slice(o)),l.set(s.slice(a,o),s.length-o),r.set(i.slice(o)),r.set(i.slice(a,o),i.length-o),{re:l,im:r}}var ys="digitalFilter2D",Vl="Digital filter on Dimension 1",Gl={updateXDomain:!1,updateYDomain:!1};function $l(t,e={}){if(!hs(t))throw new Error("Digital filter on dimension 1 is not applicable on this data");let{data:{re:n,im:s}}=t,i=n.z,o=s.z,a=i.length,l=[],r=[],{digitalFilterValue:m}=e;if(!m\|\|m===0)return;let c=t.filters.find(g=>g.name===ys);c&&(c.value={digitalFilterValue:m});for(let g=0;g<a;g++){let{re:C,im:u}=ds({re:i[g],im:o[g]},{digitalFilterValue:m});l.push(C),r.push(u)}Object.assign(t.data.re,{z:l}),Object.assign(t.data.im,{z:r})}function hs(t){return!!(t.info.isComplex&&t.info.isFid)}function Kl(){return{once:!0,reduce:void 0}}var jn={};A(jn,{DOMAIN_UPDATE_RULES:()=>or,apply:()=>ar,id:()=>sr,isApplicable:()=>Ps,name:()=>ir,reduce:()=>lr});import{xEnsureFloat64 as Ss}from"ml-spectra-processing";import{Matrix as Os}from"ml-matrix";import{reimFFT as Ql,reimPhaseCorrection as xs,xMultiply as tr}from"ml-spectra-processing";import{xMean as Hs}from"ml-spectra-processing";function Ds(t,e={}){let{digitalFilterValue:n=0}=e,s=t.re.length,i=new Float64Array(t.re),o=new Float64Array(t.im),a=Hs(t.re.slice(s.75>>0,s-n)),l=Hs(t.im.slice(s.75>>0,s-n));for(let r=n;r<s-n;r++)i[r]-=a,o[r]-=l;return{re:i,im:o}}function bs(t,e={}){let{re:n,im:s}=t,i=n.length,o=n[0].length,{reverse:a,digitalFilterValue:l=0}=e,r=new Os(i,o),m=new Os(i,o),{phaseCorrection:c={}}=e,{ph0:g,ph1:C,mode:u="no"}=c;for(let p=0;p<i;p++){let d={re:n[p],im:a?tr(s[p],-1):s[p]};Object.assign(d,Ds(d,{digitalFilterValue:l})),Object.assign(d,Ql(d,{applyZeroShift:!0}));let f=lMath.PI2;f>0&&Object.assign(d,xs(d,0,-f,{reverse:!0})),u==="pk"&&g!==void 0&&C!==void 0&&Object.assign(d,xs(d,gMath.PI/180,CMath.PI/180,{reverse:!0})),r.setRow(p,d.re),m.setRow(p,d.im)}return{re:r,im:m}}import{xAdd as nr,xMultiply as er,xSubtract as Mn}from"ml-spectra-processing";function vs(t){let{re:{z:e},im:{z:n}}=t,s=[],i=[];for(let o=0;o<e.length;o+=2){let a=e[o],l=n[o],r=e[o+1],m=n[o+1];s.push(Mn(er(m,-1),l)),s.push(Mn(r,a)),i.push(nr(r,a)),i.push(Mn(m,l))}return{re:s,im:i}}var sr="fftDimension1",ir="FFT Dimension 1",or={updateXDomain:!0,updateYDomain:!0};function ar(t,e){if(!Ps(t))throw new Error("fft dimension 1 not applicable on this data");let{data:n,info:s}=t,{digitalFilter:i=0,reverse:o=[!1,!1]}=s,a=s.acquisitionScheme.toLowerCase();if(n.re.z.length!==n.im.z.length\|\|n.re.z[0].length!==n.im.z[0].length)throw new RangeError("real and imaginary data must have the same dimensionality");let l=a==="echo-antiecho"?vs(n):{re:n.re.z,im:n.im.z},r=bs(l,{acquisitionScheme:a,...e,reverse:o[0],digitalFilterValue:i});t.data.re.z=r.re.to2DArray().map(Ss),t.data.im.z=r.im.to2DArray().map(Ss)}function Ps(t){return!!(t.info.isComplex&&t.info.isFid)}function lr(){return{once:!0,reduce:void 0}}var Rn={};A(Rn,{DOMAIN_UPDATE_RULES:()=>dr,apply:()=>yr,id:()=>pr,isApplicable:()=>Rs,name:()=>fr,reduce:()=>Hr});import{matrixMinMaxZ as ur}from"ml-spectra-processing";import{Matrix as it}from"ml-matrix";import{reimAbsolute as rr,reimFFT as mr,reimPhaseCorrection as cr,xMultiply as gr}from"ml-spectra-processing";function Ms(t,e){let n={re:it.checkMatrix(t.re),im:it.checkMatrix(t.im)},s=n.re.rows,i=n.re.columns,{acquisitionScheme:o,reverse:a}=e,l={...e},r={};if(o==="notPhaseSensitive"){let m=new it(s,i),c=new it(s,i);for(let g=0;g<i;g++){let C={re:n.re.getColumn(g),im:a\|\|o==="notPhaseSensitive"?gr(n.im.getColumn(g),-1):n.im.getColumn(g)};C.re[0]=.5,C.im[0]=.5;let{re:u,im:p}=Ns(C,l);m.setColumn(g,u),c.setColumn(g,p)}r.rr=m,r.ir=c}else for(let m in n){let c=o==="SEQ"?s:s/2,g=new it(c,i),C=new it(c,i);for(let u=0;u<i;u++){let p=Cr(n[m],{acquisitionScheme:o,index:u,reverse:a});p.re[0]=.5,p.im[0]=.5;let{re:d,im:f}=Ns(p,l);g.setColumn(u,d),C.setColumn(u,f)}m==="re"?(r.rr=g,r.ri=C):(r.ir=g,r.ii=C)}return r}function Ns(t,e){let{acquisitionScheme:n,phaseCorrection:s={}}=e;t.re[0]=.5,t.im[0]=.5;let i=mr(t,{applyZeroShift:n!=="SEQ"}),{mode:o,ph0:a,ph1:l}=s;return(o&&o==="mc"\|\|n==="notPhaseSensitive")&&Object.assign(i,{re:rr(i),im:new Float64Array(t.re.length)}),o==="pk"&&a!==void 0&&l!==void 0&&Object.assign(i,cr(i,aMath.PI/180,lMath.PI/180)),i}function Cr(t,e){let{index:n}=e,s=(e.acquisitionScheme\|\|"").toLocaleLowerCase();if(s==="seq")return{re:t.getColumn(n),im:new Float64Array(t.rows)};let i=t.rows/2,o=new Float64Array(i),a=new Float64Array(i);if(e.reverse\|\|s==="notphasesensitive")for(let r=0;r<i;r++)o[r]=t.get(2r,n),a[r]=-t.get(2r+1,n);else for(let r=0;r<i;r++)o[r]=t.get(2r,n),a[r]=t.get(2r+1,n);if(["states-tppi","tppi"].some(r=>s===r))for(let r=0;r<i;r+=2)o[r]=-1,a[r]=-1;return{re:o,im:a}}function js(t){let e=[],n=[];for(let s=0;s<t.baseFrequency.length;s++){let i=t.baseFrequency[s],o=t.frequencyOffset[s],a=t.spectralWidth[s],l=o/i;e.push(l-a.5),n.push(l+a.5)}return{minX:e[0],maxX:n[0],minY:e[1],maxY:n[1]}}var pr="fftDimension2",fr="FFT Dimension 2",dr={updateXDomain:!0,updateYDomain:!0};function yr(t,e){if(!Rs(t))throw new Error("fft dimension 2 not applicable on this data");let{data:n,info:s}=t,i=s.acquisitionScheme;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 o={re:n.re.z,im:n.im.z},{reverse:a=[!1,!1]}=s,l=Ms({re:o.re,im:o.im},{reverse:a[1],acquisitionScheme:i,...e});t.data={...hr(l,s)};let{isFid:r,isComplex:m,...c}=s;t.info={...c,isFt:!0}}function hr(t,e){let n={},{acquisitionScheme:s}=e,i=js(e),o=a=>{for(let l of a){let r=Object.values(t[l])[0],{min:m,max:c}=ur(r);n[l]={z:r,maxZ:c,minZ:m,...i}}return n};return o(s==="notPhaseSensitive"?["rr","ir"]:["rr","ir","ri","ii"])}function Rs(t){return!!(t.info.isComplex&&t.info.isFid)}function Hr(){return{once:!0,reduce:void 0}}var Fn={};A(Fn,{DOMAIN_UPDATE_RULES:()=>Or,apply:()=>xr,id:()=>As,isApplicable:()=>ws,name:()=>Dr,reduce:()=>br});import{matrixMinMaxZ as Fs}from"ml-spectra-processing";var As="flpDimension1",Dr="Fordward-LP Dimension 1",Or={updateXDomain:!0,updateYDomain:!0};function xr(t,e={}){if(!ws(t))throw new Error("Forward Linear Prediction on dimension 1 is not applicable on this data");let{info:n,data:{re:s,im:i}}=t,o=s.z,a=i.z,l=o.length,r=o[0].length,m=[],c=[],{lpNumberOfCoefficients:g=[0,0],linearPredictionBin:C=[0,0],spectrumSize:u=[r,l],numberOfPoints:p=[r,l]}=n,{nbPoints:d=et(u[0],p[0],C[0])/-2,nbCoefficients:f=g[0],nbInputs:y=Math.floor(r-f-(d<0?0:d))}=e,v=t.filters.find(S=>S.name===As);if(v&&(v.value={nbCoefficients:f,nbPoints:d,nbInputs:y}),Math.abs(d)===0\|\|f===0)return;for(let S=0;S<l;S++){let{re:O,im:H}=nt({re:o[S].slice(),im:a[S].slice()},{nbCoefficients:f,nbInputs:y,nbPoints:d});m.push(O),c.push(H)}let x=Fs(m),h=Fs(c),D={re:{...s,z:m,minZ:x.min,maxZ:x.max},im:{...i,z:c,minZ:h.min,maxZ:h.max}};if(d<0){let{minX:S,maxX:O}=s,H=(O-S)/(r-1);D.re.maxX=O+HMath.abs(d)}Object.assign(t.data,D)}function ws(t){return!!(t.info.isComplex&&t.info.isFid)}function br(){return{once:!0,reduce:void 0}}var An={};A(An,{DOMAIN_UPDATE_RULES:()=>Sr,apply:()=>Pr,id:()=>ks,isApplicable:()=>Es,name:()=>vr,reduce:()=>Nr});import{matrixCreateEmpty as Is,matrixMinMaxZ as Ts}from"ml-spectra-processing";var ks="flpDimension2",vr="Fordward-LP Dimension 2",Sr={updateXDomain:!0,updateYDomain:!0};function Pr(t,e={}){if(!Es(t))throw new Error("Forward Linear Prediction on dimension 2 is not applicable on this data");let{info:n,data:{re:s,im:i}}=t,o=s.z,a=i.z,l=o.length,r=o[0].length,{lpNumberOfCoefficients:m=[0,0],linearPredictionBin:c=[0,0],spectrumSize:g=[r,l],numberOfPoints:C=[r,l]}=n,{nbPoints:u=et(g[1],C[1],c[1])/-2,nbCoefficients:p=m[1],nbInputs:d=Math.floor(l-p-(u<0?0:u))}=e,f=t.filters.find(O=>O.name===ks);if(f&&(f.value={nbCoefficients:p,nbPoints:u,nbInputs:d}),Math.abs(u)===0\|\|p===0)return;let y=u<0?-1u:0,v=Is({nbRows:l+y,nbColumns:r}),x=Is({nbRows:l+y,nbColumns:r});for(let O=0;O<r;O++){let{re:H,im:b}=nt({re:k(o,O),im:k(a,O)},{nbPoints:u,nbCoefficients:p,nbInputs:d});E(v,H,O),E(x,b,O)}let h=Ts(v),D=Ts(x),S={re:{...s,z:v,minZ:h.min,maxZ:h.max},im:{...i,z:x,minZ:D.min,maxZ:D.max}};Object.assign(t.data,S)}function Es(t){return!!(t.info.isComplex&&t.info.isFid)}function Nr(){return{once:!0,reduce:void 0}}var kn={};A(kn,{DOMAIN_UPDATE_RULES:()=>qr,apply:()=>Xr,id:()=>Zs,isApplicable:()=>Us,name:()=>zr,reduce:()=>Br});import St,{MatrixTransposeView as Xs,WrapperMatrix2D as Rr}from"ml-matrix";import{SparseMatrix as Pt}from"ml-sparse-matrix";import{matrixCreateEmpty as Fr,xMaxIndex as Ar}from"ml-spectra-processing";function ot(t){if(["rr","ir","ri","ii"].some(e=>!(e in t)))throw new Error("four quadrants should has ir, ri and ii quadrants")}function bt(t){if(["rr","ri"].some(e=>!(e in t)))throw new Error("Two quadrants should has ri quadrant")}import{reimPhaseCorrection as jr}from"ml-spectra-processing";import zs from"ml-matrix";import{xEnsureFloat64 as Mr}from"ml-spectra-processing";function wn(t){return{z:t.to2DArray().map(Mr),maxZ:t.max(),minZ:t.min()}}function at(t,e){let{applyPhaseCorrection:n,keys:{re:s,im:i}}=e,o=n({re:zs.checkMatrix(t[s]?.z\|\|[[]]),im:zs.checkMatrix(t[i]?.z\|\|[[]])},e),a={};return a[s]={...t[s],...wn(o.re)},a[i]={...t[i],...wn(o.im)},{...t,...a}}function vt(t,e){bt(t);let n=at(t,{...e,applyPhaseCorrection:qs,keys:{re:"rr",im:"ir"}});return"ri"in n&&"ii"in n?(ot(n),at(n,{...e,applyPhaseCorrection:qs,keys:{re:"ri",im:"ii"}})):n}function qs(t,e){let n=e.ph0z,s=e.ph1z,i=t.re.rows;for(let o=0;o<i;o++){let{re:a,im:l}=jr({re:t.re.getRow(o),im:t.im.getRow(o)},n,s);t.re.setRow(o,a),t.im.setRow(o,l)}return t}function Ws(t,e={}){bt(t);let n=Bs({re:t.rr.z,im:t.ir.z},e),s=vt(t,n);ot(s);let i=Bs({re:s.rr.z,im:s.ri.z},{transpose:!0,...e});return{horizontal:n,vertical:i}}function Bs(t,e={}){let{absolute:n,phases:s,threshold:i,nonZeros:o}=Tr(t,e),a=Ys(n,s,i),{columns:l,rows:r,values:m}=o,c=Ar(m),g={x:l[c],y:r[c]};return wr(a,{pivot:g,absolute:n,phases:s,threshold:i})}function wr(t,e){let n=-30,s=30,i=8,o=Number.MAX_SAFE_INTEGER,a=Number.MAX_SAFE_INTEGER,{pivot:l,absolute:r}=e,{x:m}=l,{columns:c}=r,g=0,C=30,u=Ir(e);for(;i>0&&g!==o;){o=g;for(let d=n;d<=s+1;d+=C){let f=t([u-dm/c,d]);f<a&&([a,g]=[f,d])}n=u+Math.sign(u)C,s=n,i--}n=g-C,s=g+C;let p=5;for(i=5,o=Number.MAX_SAFE_INTEGER;i>0;){o=g;let d=(s-n)/(p-1);for(let f=n;f<=s+1;f+=d){let y=t([u-fm/c,f]);y<a&&([a,g]=[y,f])}n=g-d,s=g+d,i--}return{ph0:u-gm/c,ph1:g}}function Ir(t){let{pivot:n,absolute:s,phases:i,threshold:o}=t,{rows:a,columns:l}=s,r=new Pt(a,l,{threshold:0}),m=new Pt(a,l,{threshold:0}),{x:c,y:g}=n;for(let H=g-40;H<g+40;H++)for(let b=c-40;b<c+40;b++)r.set(H,b,s.get(H,b)),m.set(H,b,i.get(H,b));let C=Ys(r,m,o),u=-15,p=15,d=12,f=0,y=Number.MAX_SAFE_INTEGER,v=Number.MAX_SAFE_INTEGER,x=15;for(;d>0&&f!==y;){y=f;for(let H=u;H<p+1;H+=x){let b=C([H,0]);b<=v&&([v,f]=[b,H])}u=f+Math.sign(f)x,p=u,d--}u=f-15,p=f+15;let h=5;for(d=5;d>0;){let H=(p-u)/(h-1);for(let b=u;b<=p;b+=H){let P=C([b,0]);P<v&&([v,f]=[P,b])}u=f-H,p=f+H,d--}let D=s.get(g,c),S=i.get(g,c);return DMath.cos(S+fz)<0?f-Math.sign(f)180:f}function Tr(t,e={}){let{re:n,im:s}=t,{transpose:i=!1}=e,o=i?new Xs(new St(n)):new St(n),a=i?new Xs(new St(s)):new St(s),{rows:l,columns:r}=o,m=Fr({nbRows:l,nbColumns:r});for(let f=0;f<l;f++)for(let y=0;y<r;y++)m[f][y]=kr(o.get(f,y),a.get(f,y));let{threshold:c=new Rr(m).mean()2}=e,g=new Pt(m,{threshold:c}),C=new Pt(g.rows,g.columns,{threshold:-1}),u=g.getNonZeros(),{columns:p,rows:d}=u;for(let f=0;f<d.length;f++){let[y,v]=[d[f],p[f]];C.set(y,v,Math.atan2(a.get(y,v),o.get(y,v)))}return{absolute:g,phases:C,threshold:c,nonZeros:u}}function kr(t,e){return Math.sqrt(tt+ee)}function Ys(t,e,n){let s=t.columns;return i=>{let[o,a]=[...i],l=0;return t.forEachNonZero((r,m,c)=>{let g=o+ma/s,C=cMath.cos(e.get(r,m)+gz);return(C>=n\|\|C<=-n)&&(l+=1),c}),l}}import{reimPhaseCorrection as Er}from"ml-spectra-processing";function In(t,e){ot(t);let{quad:n}=e;return n==="imag"?at(t,{...e,applyPhaseCorrection:Ls,keys:{re:"ir",im:"ii"}}):at(t,{...e,applyPhaseCorrection:Ls,keys:{re:"rr",im:"ri"}})}function Ls(t,e){let n=e.ph0z,s=e.ph1z,i=t.re.columns;for(let o=0;o<i;o++){let{re:a,im:l}=Er({re:t.re.getColumn(o),im:t.im.getColumn(o)},n,s);t.re.setColumn(o,a),t.im.setColumn(o,l)}return t}function Tn(t,e){let n=t,{horizontal:s,vertical:i}=e;return _s(s)&&(n=vt(n,s)),_s(i)&&(n=In(n,i),n=In(n,{...i,quad:"imag"})),n}function _s(t){return t?t?.ph0!==0\|\|t?.ph1!==0:!1}var Zs="phaseCorrectionTwoDimensions",zr="Phase correction",qr={updateXDomain:!1,updateYDomain:!1};function Xr(t,e){if(!Us(t,e))throw new Error("phase correction is not applicable to raw data");let{data:n}=t;if("horizontal"in e\|\|"vertical"in e)t.data={...n,...Tn(n,e)};else{let s=Ws(n,e.automatic);t.data={...n,...Tn(n,s)};let i=t.filters?.find(o=>o.name===Zs);i&&(i.value={...i.value,...s})}}function Us(t,e){let{horizontal:n,vertical:s}=e;if(n&&s)return["rr","ir","ri","ii"].every(i=>i in t.data);if(n)return["rr","ri"].every(i=>!(i in t.data));if(s){let{quad:i}=s;return i==="imag"?["ir","ii"].every(o=>o in t.data):["rr","ir"].every(o=>o in t.data)}return["rr","ir","ri","ii"].every(i=>i in t.data)}function Br(t,e){return{once:!0,reduce:e}}var En={};A(En,{DOMAIN_UPDATE_RULES:()=>Lr,apply:()=>_r,id:()=>Wr,isApplicable:()=>Zr,name:()=>Yr,reduce:()=>Ur});var Wr="shift2DX",Yr="Shift 2D X",Lr={updateXDomain:!0,updateYDomain:!1};function _r(t,e){let{shift:n}=e,s={...t.data};for(let i in s)s[i].minX+=n,s[i].maxX+=n}function Zr(){return!0}function Ur(t,e){let{shift:n=0}=t,{shift:s}=e;return{once:!0,reduce:{shift:n+s}}}var zn={};A(zn,{DOMAIN_UPDATE_RULES:()=>Gr,apply:()=>$r,id:()=>Jr,isApplicable:()=>Kr,name:()=>Vr,reduce:()=>Qr});var Jr="shift2DY",Vr="Shift 2D Y",Gr={updateXDomain:!1,updateYDomain:!0};function $r(t,e){let{shift:n}=e,s={...t.data};for(let i in s)s[i].minY+=n,s[i].maxY+=n}function Kr(){return!0}function Qr(t,e){let{shift:n=0}=t,{shift:s}=e;return{once:!0,reduce:{shift:n+s}}}var qn={};A(qn,{DOMAIN_UPDATE_RULES:()=>sm,apply:()=>im,id:()=>nm,isApplicable:()=>Vs,name:()=>em,reduce:()=>om});import{matrixMinMaxZ as tm}from"ml-spectra-processing";var nm="symmetrizeCosyLike",em="symmetrize COSY-like",sm={updateXDomain:!0,updateYDomain:!0};function im(t){if(!Vs(t))throw new Error("symmetrization is only applicable to square matrices and FT data");let e={...t.data},n=am(e.rr.z),s=tm(n);t.data={rr:{...e.rr,z:n,minZ:s.min,maxZ:s.max}},t.info.isComplex=!1}function Vs(t){if(t.info.isFt&&"rr"in t.data){let e=t.data.rr.z;return e[0].length===e.length}return!1}function om(){return{once:!0,reduce:void 0}}var Js=Math.abs;function am(t){let e=t.length,n=t[0].length;for(let s=0;s<e;s++)for(let i=s;i<n;i++){let o=Math.min(Js(t[s][i]),Js(t[i][s]));t[s][i]=o,t[i][s]=o}return t}var Xn={};A(Xn,{DOMAIN_UPDATE_RULES:()=>rm,apply:()=>mm,id:()=>$s,isApplicable:()=>Ks,name:()=>lm,reduce:()=>cm});import{matrixMinMaxZ as Gs}from"ml-spectra-processing";var $s="zeroFillingDimension1",lm="Zero filling on Dimension 1",rm={updateXDomain:!0,updateYDomain:!0};function mm(t,e={}){if(!Ks(t))throw new Error("Zero filling on dimension 1 is not applicable on this data");let{data:{re:n,im:s}}=t,{z:i}=n,o=s.z,a=i.length,l=i[0].length,r=[],m=[],{factor:c=2,nbPoints:g=2Math.round(Math.log2(lc))}=e,C=t.filters.find(S=>S.name===$s);C&&(C.value={nbPoints:g});let u=t.filters.find(S=>S.name==="digitalFilter"&&S.flag),p=u?Math.floor(u.value.digitalFilterValue):0;for(let S=0;S<a;S++){let{re:O,im:H}=st({re:i[S].slice(),im:o[S].slice()},{...e,pointsToShift:p});r.push(O),m.push(H)}let d=Gs(r),f=Gs(m),y={re:{...n,z:r,minZ:d.min,maxZ:d.max},im:{...s,z:m,minZ:f.min,maxZ:f.max}},{minX:v,maxX:x}=n,h=(x-v)/(l-1),D=v+hg;y.re.maxX=D,y.im.maxX=D,Object.assign(t.data,y)}function Ks(t){return!!(t.info.isComplex&&t.info.isFid)}function cm(){return{once:!0,reduce:void 0}}var Bn={};A(Bn,{DOMAIN_UPDATE_RULES:()=>Cm,apply:()=>um,id:()=>ni,isApplicable:()=>ei,name:()=>gm,reduce:()=>pm});import{matrixCreateEmpty as Qs,matrixMinMaxZ as ti}from"ml-spectra-processing";var ni="zeroFillingDimension2",gm="Zero filling on Dimension 2",Cm={updateXDomain:!0,updateYDomain:!0};function um(t,e={}){if(!ei(t))throw new Error("Zero filling on dimension 2 is not applicable on this data");let{data:{re:n,im:s}}=t,i=n.z,o=s.z,a=i.length,l=i[0].length,{factor:r=2,nbPoints:m=2Math.round(Math.log2(ar))}=e,c=t.filters.find(S=>S.name===ni);c&&(c.value={nbPoints:m});let g=t.filters.find(S=>S.name==="digitalFilter"&&S.flag),C=g?Math.floor(g.value.digitalFilterValue):0,u=Qs({nbRows:m,nbColumns:l}),p=Qs({nbRows:m,nbColumns:l});for(let S=0;S<l;S++){let{re:O,im:H}=st({re:k(i,S),im:k(o,S)},{nbPoints:m,pointsToShift:C});E(u,O,S),E(p,H,S)}let 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ft:3.41}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.92},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.36}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.24}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.4}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.07}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.94}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.86},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.23}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:.95},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.67}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.53},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:6.66},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:6.98}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.29}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.4},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.57}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.11},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.02},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.13}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.4}]},cd3cn:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:1.94}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:2.13}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.08}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.37}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.16},{proton:"OHc",coupling:0,multiplicity:"s",shift:2.18}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.14},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.13}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.97},{proton:"OHc",coupling:0,multiplicity:"s",shift:5.2},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.22},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.39}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.58}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.44}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.81}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.44}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.42}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.53},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.45},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.29}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.45}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.96},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.83}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.92},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.89},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.77}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.5}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.6}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.54},{proton:"OH",coupling:5,multiplicity:"s,t",shift:2.47}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.06},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.2}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.06},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.43},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.96}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.51}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.86},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.27}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.28}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.57}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"OH",coupling:0,multiplicity:"s",shift:2.16}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.31}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.87},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.09},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.87}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.57},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.33},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.73}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.08}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.8},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.64}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.33},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.2},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.2}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.45}]},cd3od:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:3.31}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:4.87}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.99}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.15}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.03}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.33}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.4}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.15},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.2}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.92},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.21},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.4}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.9}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.45}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.78}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.49}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.18},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.49}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.61},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.58},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.35}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.35},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.52}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.31},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.92}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.97},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.99},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.86}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.65}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.66}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.19},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.6}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.01},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.09},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.24}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.12},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.5},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.01}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.59}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.88},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.29}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.9},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.64}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.34}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.34}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.5},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.92}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.53},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.44},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.85}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.1}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.87},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.71}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.32},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.16},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.16}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.05},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.58}]},d2o:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:4.79}],h2o:[],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.08}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.22}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.06}],benzene:[],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.24}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.21},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.22}],bhtb:[],chloroform:[],cyclohexane:[],"1,2-dichloroethane":[],dichloromethane:[],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.17},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.56}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.67},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.61},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.37}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.37},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.6}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.08},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.06},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.9}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.92},{proton:"CH3",coupling:0,multiplicity:"s",shift:3.01},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.85}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.71}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.75}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.17},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.65}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.14},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.24}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.19},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:3.18},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.26}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.65}],"grease^f":[],"n-hexane":[],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.61}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.34}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.4}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.9}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.17},{proton:"CH",coupling:6,multiplicity:"sep",shift:4.02}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.52},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.45},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.87}],silicone_greasei:[],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.88},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.74}],toluene:[],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.99},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.57}]}},Pi=zm;B.sort((t,e)=>t.multiplicity!==null&&e.multiplicity!==null?t.multiplicity-e.multiplicity:Number.MAX_SAFE_INTEGER);var yt=B.map(t=>t.value),Ft=B.map(t=>t.acs\|\|t.value);var qm=["solvent","h2o","tms"];function Ni(t,e={}){let{error:n=.025,remove:s=!1}=e;if(e.solvent){let{solvent:i}=e;i==="(cd3)2so"&&(i="dmso"),i==="meod"&&(i="cd3od");let o=Pi[i];for(let a of qm){let l=o[a];Xm(t,l,{error:n,remove:s,name:a})}}return t}function Xm(t,e,n){let{name:s,error:i,remove:o}=n,a,l,r,m=e.length;for(;m--;)for(a=t.length;a--;)l=i+t[a].width,r=Math.abs(e[m].shift-t[a].x),r<l&&(o?t.splice(a,1):t[a].kind=s)}import{generateSpectrum as Lm}from"spectrum-generator";function Mi(t,e){return e in t}var{parse:Bm,stringify:Wm}=JSON;function Tt(t,e){let{frequency:n,convertTo:s,output:i=Bm(Wm(t))}=e,o=Ym(s,n);for(let a of i)if(a.width=o(a.width),Mi(a,"shape")){let l=a.shape;l.fwhm&&(l.fwhm=o(l.fwhm))}return i}function Ym(t,e){switch(t){case"ppm":return n=>n/e;case"hz":return n=>ne;default:throw new Error(`Does not support convert to ${t}`)}}function kt(t,e){return Tt(t,{...e,convertTo:"ppm"})}function ji(t,e){let{frequency:n,nbPoints:s=1024,shape:i}=e;if(!n)throw new Error("frequency is mandatory");let o=kt(t,{frequency:n});return Lm(o,{generator:{..._m(o,e),nbPoints:s,shape:i}})}function _m(t,e){if("to"in e&&"from"in e)return{from:e.from,to:e.to};t.sort((a,l)=>a.x-l.x);let n=t[0],s=t[t.length-1],{from:i=n.x-n.width2/e.frequency,to:o=s.x+s.width2/e.frequency}=e;return{from:i,to:o}}import{addMissingShape as Zm}from"ml-gsd";import{getShape1D as Um}from"ml-peak-shape-generator";function wf(t,e){let n=Zm([t])[0],s=Um(n.shape).getFactor(),{from:i=n.x-t.widths/e.frequency,to:o=n.x+t.widths/e.frequency}=e;return ji([t],{...e,from:i,to:o})}import{v4 as Yc}from"@lukeed/uuid";import{TopicMolecule as uc}from"openchemlib-utils";import{v4 as Vn}from"@lukeed/uuid";import{agnes as Km}from"ml-hclust";import{Matrix as Qm}from"ml-matrix";import{Molecule as Fi}from"openchemlib/full";import{v4 as Jm}from"@lukeed/uuid";var{parse:Vm,stringify:Gm}=JSON;function Et(t,e={}){let n=e.output\|\|Vm(Gm(t));for(let s of n)s.id=Jm();return n}var $m={h:"1H",c:"13C"};function Ri(t){return Object.values(t).map(e=>$m[e.toLowerCase()])}function tc(t){if(!t.from\|\|!t.to)throw new Error("options from and to are mandatory")}async function ct(t,e){tc(e);let{from:n,to:s,minLength:i=0,maxLength:o,predictions:a,joinDistance:l={H:.05,C:.5},includeDiagonal:r=!1}=e,m=nc(t,{fromLabel:n,toLabel:s,minLength:i,maxLength:o}),c=t.getGroupedDiastereotopicAtomIDs(),g=[];for(let x of c)g.push({...x,pathInfo:JSON.parse(JSON.stringify(m[x.atoms[0]]))});let C=a[s],u=a[n];if(!u\|\|!C)throw new Error("predictions are not availaible");let p={x:u,y:C},d={x:{},y:{}};for(let x in d)for(let h of p[x].joinedSignals){if(!h.diaIDs)throw new Error("Signal has not diaIDs");d[x][h.diaIDs[0]]=h}let f={};for(let x of g){let h=x.pathInfo;if(h.paths.length<1\|\|!d.x[h.oclID])continue;let D=h.paths;for(let S of D){if(!d.y[m[S.to].oclID])continue;let O={x:h,y:m[S.to]},H=`${O.x.oclID}-${O.y.oclID}`;if(H===`${h.oclID}-${h.oclID}`\|\|f[H])continue;let b={id:Vn(),z:100},P={id:Vn(),x:{},y:{}};for(let M in O){let N=O[M].oclID;b[M]=d[M][N].delta,P[M].delta=d[M][N].delta,P[M].diaIDs=[N],P[M].atoms=d[M][N].atoms}P.peaks=[b],f[H]=P}}r&&sc(f,{paths:m,signalsByDiaID:d});let y=Object.values(f),v=ic(y,{joinDistance:l,from:n,to:s});return{nuclei:Ri({from:n,to:s}),joinedSignals:y,signals:ec(y),zones:v}}function nc(t,e){let{fromLabel:n,toLabel:s,minLength:i,maxLength:o}=e,a=t.diaIDs,l=t.moleculeWithH,r=t.distanceMatrix,m=Fi.getAtomicNoFromLabel(n),c=Fi.getAtomicNoFromLabel(s),g=[];for(let C=0;C<l.getAllAtoms();C++){let u={oclID:a[C],paths:[]};for(let p=0;p<l.getAllAtoms();p++){if(C===p\|\|l.getAtomicNo(p)!==c\|\|l.getAtomicNo(C)!==m)continue;let d=r[C][p];d>=i&&d<=o&&u.paths.push({from:C,to:p})}g.push(u)}return g}function ec(t){let e=[];for(let n of t)for(let s of n.x.atoms\|\|[])for(let i of n.y.atoms\|\|[]){let o=JSON.parse(JSON.stringify(n));o.x.atoms=[s],o.y.atoms=[i],e.push(o)}return Et(e)}function sc(t,e){let{paths:n=[],signalsByDiaID:s}=e;for(let i of n){if(i.paths.length<1)continue;let o=i.oclID;if(!s.x[o]\|\|t[`${o}-${o}`])continue;let a={x:{},y:{}},l={z:1};for(let r of["x","y"])l[r]=s[r][o].delta,a[r].delta=s[r][o].delta,a[r].diaIDs=[o],a[r].atoms=s[r][o].atoms;a.peaks=[l],t[`${i.oclID}-${i.oclID}`]=a}}function ic(t,e){if(t.length<1)return[];let{joinDistance:n,from:s,to:i}=e,o=new Qm(t.map(p=>[p.x.delta,p.y.delta])),a=o.minColumn(0),l=o.maxColumn(0),r=o.minColumn(1),m=o.maxColumn(1);o.mulColumn(0,1/(l-a)),o.mulColumn(1,1/(m-r));let c=Math.sqrt((n[s]/(l-a))2+(n[i]/(m-r))2),g=Km(o.to2DArray(),{method:"centroid"}),C=Ai([g],c),u=[];for(let p of C){let d=[];p.isLeaf&&d.push(t[p.index]);for(let f of p.children)for(let y of f.indices())d.push(t[y]);u.push({id:Vn(),...oc(d,{joinDistance:n,from:s,to:i}),signals:d})}return u}function oc(t,e){let{joinDistance:n,from:s,to:i}=e,o=Number.MAX_SAFE_INTEGER,a=Number.MAX_SAFE_INTEGER,l=Number.MIN_SAFE_INTEGER,r=Number.MIN_SAFE_INTEGER;for(let m of t)m.x.delta<o&&(o=m.x.delta),m.x.delta>l&&(l=m.x.delta),m.y.delta<a&&(a=m.y.delta),m.y.delta>r&&(r=m.y.delta);return{x:{from:o-n[s],to:l+n[s]},y:{from:a-n[i],to:r+n[i]}}}function Ai(t,e){let n=t.length;for(let s=0;s<t.length;s++){let i=t[s];i.height>e&&(t.push(...i.children),t.splice(s--,1))}return t.length<n?Ai(t,e):t}async function wi(t,e){let{minLength:n=2,maxLength:s=3,joinDistance:i={H:.05,C:.5},includeDiagonal:o=!0}=e;return ct(t,{...e,from:"H",to:"H",minLength:n,maxLength:s,joinDistance:i,includeDiagonal:o})}import{v4 as mc}from"@lukeed/uuid";import{v4 as lc}from"@lukeed/uuid";function zt(t,e={}){let{nucleus:n="1H",frequency:s=400}=e,{tolerance:i=ac(n)/s}=e,o=0,{js:a=[],multiplicity:l}=t;if(a.length>0)for(let r of a){let{coupling:m,multiplicity:c="d"}=r;o+=_[c]m/s}else l==="m"?o=16/s:(l==="b"\|\|l==="br s")&&(o=7/s);return o=i+o/2,{from:t.delta-o,to:t.delta+o}}function ac(t){switch(t.toUpperCase()){case"1H":return 1.5;case"13C":return 3;default:return 2}}function rc(t){for(let e of t)if(!e.nbAtoms)throw new Error("nbAtoms is mandatory")}function Ii(t,e={}){rc(t);let{tolerance:n=.05,frequency:s=400}=e,i=t.map(l=>({original:l}));i.forEach(l=>{let r=zt(l.original,{frequency:s,tolerance:n});l.from=r.from,l.to=r.to}),i=i.sort((l,r)=>l.from-r.from);let o=[],a={};for(let l of i)a.from===void 0\|\|l.from>a.to?(a={id:lc(),from:l.from,to:l.to,integration:l.original.nbAtoms,signals:[l.original]},o.push(a)):(a.integration+=l.original.nbAtoms,l.to>a.to&&(a.to=l.to),a.signals.push(l.original));return o}function Ti(t,e){async function n(s){let i=await fetch(e,{headers:{accept:"application/json","content-type":"application/json"},method:"POST",body:JSON.stringify({molfile:s.toMolfile({version:3})})});if(i.status!==200){let a=await i.text();throw new Error(`${i.statusText}: ${a}`)}let o=(await i.json()).data;return{nucleus:o.nucleus,joinedSignals:o.joinedSignals??[],signals:o.signals??[],ranges:o.ranges??[]}}return Object.defineProperty(n,"name",{value:`default${t[0].toUpperCase()}${t.slice(1)}Predictor`}),n}var ki=Ti("proton","https://nmr-prediction.service.zakodium.com/v1/predict/proton"),Ei=Ti("carbon","https://nmr-prediction.service.zakodium.com/v1/predict/carbon");async function qt(t,e,n){if(typeof n=="function"){let i=await n(t.idCode);if(i)return i}let s=await e(t);return typeof n=="function"&&await n(t.idCode,s),s}function zi(t,e,n){let{maxSphereSize:s,atomLabel:i}=n,o=[];for(let a=0;a<t.length;a++){let l=t[a];if(i&&l.atomLabel!==i)continue;let r,m=null;for(let g=s;g>=0;g--)if(e[g]?.[l.hoses[g]]){r=e[g][l.hoses[g]],m=g;break}let c={diaIDs:[l.idCode],delta:r?r[0]:null,atoms:[a],nbAtoms:1,level:m,statistic:r&&r.length>1?{mean:r[1],sd:r[2],min:r[3],max:r[4],nb:r[5]}:void 0};o.push(c)}return o}function cc(t){if(!t.atoms)throw new Error("There is not atoms");if(!t.diaIDs)throw new Error("There is not diaIDs");if(!t.nbAtoms)throw new Error("There is not nbAtoms")}async function qi(t,e={}){let{database:n,predictor:s=Ei,cache:i}=e;if(t.molecule.getAllAtoms()===0)return{nucleus:"13C",joinedSignals:[],signals:[],ranges:[]};if(!n)return qt(t,s,i);let o=n.length-1,{maxSphereSize:a=o}=e;a>o&&(a=o);let l=t.hoseCodes,r=t.diaIDsAndInfo.map((C,u)=>({...C,hoses:l[u]})),m=zi(r,n,{maxSphereSize:a,atomLabel:"C"}),c=gc(m),g=Cc(c);return{nucleus:"13C",joinedSignals:g,signals:c,ranges:Ii(g)}}function gc(t){let e=[];for(let n of t){let{nbAtoms:s,atoms:i,delta:o,diaIDs:a,statistic:l}=n,r={id:mc(),delta:o??NaN,atoms:i,diaIDs:a,multiplicity:"s",nbAtoms:s,statistic:l,js:[]};e.push(r)}return e}function Cc(t){let e={};for(let n of t){cc(n);let s=n.diaIDs[0];e[s]?(e[s].nbAtoms+=n.nbAtoms,e[s].atoms.push(...n.atoms)):e[s]=JSON.parse(JSON.stringify(n))}return Et(Object.values(e))}async function Xi(t,e){let{minLength:n=2,maxLength:s=3,joinDistance:i={H:.05,C:.5}}=e;return ct(t,{...e,from:"H",to:"C",minLength:n,maxLength:s,joinDistance:i})}async function Bi(t,e){let{minLength:n=1,maxLength:s=1,joinDistance:i={H:.05,C:.5}}=e;return ct(t,{...e,from:"H",to:"C",minLength:n,maxLength:s,joinDistance:i})}async function Wi(t,e={}){if(t.molecule.getAllAtoms()===0)return{nucleus:"1H",joinedSignals:[],signals:[],ranges:[]};let{predictor:n=ki,cache:s}=e;return qt(t,n,s)}function Gn(t,e){if(t in e)return!0;let n="hsqc"in e\|\|"hmbc"in e;return t==="C"?n:t==="H"?n\|\|"cosy"in e:!1}var pc={cosy:{predictor:wi,required:["H"],message:"Proton prediction is missing so COSY could not be generated."},hsqc:{predictor:Bi,required:["H","C"],message:"Carbon and / or proton prediction is missing so HSQC could not be generated."},hmbc:{predictor:Xi,required:["H","C"],message:"Carbon and / or proton prediction is missing so HMBC could not be generated."}};async function Z(t,e={}){let{logger:n,joinDistance:s={H:.05,C:.5},predictOptions:i={H:{},C:{},hsqc:{},hmbc:{},cosy:{}}}=e,o=new uc(t),a=Gn("H",i)?await Wi(o,{...i?.H}):void 0,l=Gn("C",i)?await qi(o,i?.C):void 0,r={},m=o.diaIDs,c={};Yi(a,m)&&(c.H=a,"H"in i&&(r.proton=a)),Yi(l,m)&&(c.C=l,"C"in i&&(r.carbon=l));for(let g in i){if(g==="H"\|\|g==="C")continue;let{predictor:C,required:u,message:p}=pc[g];u.every(d=>d in c)?r[g]=await C(o,{predictions:c,joinDistance:s,...i[g]}):n&&n.warn(p)}return{diaIDs:o.diaIDs,hoses:o.hoseCodes,distanceMatrix:o.distanceMatrix,moleculeWithHydrogens:o.moleculeWithH,groupedDiaIDs:o.getGroupedDiastereotopicAtomIDs(),molfile:o.toMolfile(),molfileWithH:o.toMolfileWithH(),spectra:r}}function Yi(t,e=[]){if(!t\|\|t.ranges.length===0)return!1;let{signals:n}=t;for(let s of n)if(!s.diaIDs?.every(o=>e.includes(o)))return!1;return!0}import{generateSpectrum2D as fc}from"spectrum-generator";function Li(t,e={}){let{from:n=-1,to:s=12,nbPoints:i=512,factor:o=3}=e,{width:a=.02}=e,l=t.reduce((r,{x:m,y:c})=>(r.x.push(m.delta),r.y.push(c.delta),r.z.push(1e6),r),{x:[],y:[],z:[]});return a=Xt(a),fc(dc(l),{generator:{from:Xt(n),to:Xt(s),nbPoints:Xt(i)},peaks:{width:a,factor:o}})}function Xt(t){return typeof t!="object"?{x:t,y:t}:{...t}}function dc(t){let e=JSON.parse(JSON.stringify(t));for(let n=0;n<e.x.length;n++)for(let s=n+1;s<e.x.length;s++)e.x[n]===e.x[s]&&e.y[n]===e.y[s]&&(e.z[n]+=e.z[s],e.x.splice(s,1),e.y.splice(s,1),e.z.splice(s,1),s--);return e}import{xRescale as Ac,xIsMonotonic as wc,xSequentialFillFromTo as Ic}from"ml-spectra-processing";import{Matrix as Hc}from"ml-matrix";import{Matrix as $n}from"ml-matrix";import yc from"ml-simple-clustering";function U(t){let{couplingConstants:e,connectivity:n}=t,s=$n.checkMatrix(e),i=n?$n.checkMatrix(n):hc(s),{levels:o=new Array(i.rows).fill(2),clusters:a=yc(i.to2DArray(),{out:"indexes"})}=t;return{...t,levels:o,clusters:a,connectivity:i,couplingConstants:s}}function hc(t){let e=$n.ones(t.rows,t.rows);for(let n=0;n<t.rows;n++)for(let s=n;s<t.columns;s++)t.get(n,s)===0&&(e.set(n,s,0),e.set(s,n,0));return e}function Dc(t){for(let e of t){if(!e.js)throw new Error("there is not js");if(!e.atoms)throw new Error("there is not atoms");for(let n of e.js)if(!n.atoms)throw new Error("there is not atoms")}}function J(t){Dc(t);let e=t.length,n=new Array(e),s=Hc.zeros(e,e),i={};for(let o=0;o<e;o++){n[o]=t[o].delta;let a=t[o].atoms[0];i[a]=o}for(let o=0;o<e;o++){let{atoms:a,js:l}=t[o],r=a[0];for(let m of l){let{coupling:c,atoms:g}=m,C=g[0];s.set(i[r],i[C],c),s.set(i[C],i[r],c)}}return U({couplingConstants:s,chemicalShifts:n})}import{generateSpectrum as Nc}from"spectrum-generator";import bc from"binary-search";import{Matrix as vc,EVD as Sc}from"ml-matrix";import{SparseMatrix as W}from"ml-sparse-matrix";import{SparseMatrix as Oc}from"ml-sparse-matrix";function _i(t){let e=(t-1)/2,n=new Array(t),s=new Array(t);for(let m=0;m<t;m++)n[m]=t-1-m-e,s[m]=Math.sqrt(e(e+1)-n[m](n[m]+1));let i=Kn(s,1,t,t);for(let m=0;m<t;m++)s[m]=Math.sqrt(e(e+1)-n[m](n[m]-1));let o=Kn(s,-1,t,t),a=i.clone().add(o).mul(.5),l=o.clone().mul(-1).add(i).mul(-.5),r=Kn(n,0,t,t);return{x:a,y:l,z:r,m:o,p:i}}function Kn(t,e,n,s){let i=new Oc(n,s,{initialCapacity:20});for(let o=0;o<t.length;o++)o-e>=0&&o-e<n&&o<s&&i.set(o-e,o,t[o]);return i}var xc=_i(2);function ht(t){return t===2?xc:_i(t)}var Bt=.01;function V(t,e={}){let{lineWidth:n=1,maxClusterSize:s=8,frequency:i=400}=e,o=U(t),a=o.chemicalShifts.slice();for(let m=0;m<a.length;m++)a[m]=a[m]i;let l=o.levels,r=[];for(let m of o.clusters){let c=m.map(f=>f<0?-f-1:f),g=1,C=0,u=[],p=[];if(m.length>s){let f=0;for(;m[f++]<0;);f=m[f-1],u.push(-a[f]);for(let y=0;y<m.length;y++)if(m[y]<0){let v=o.couplingConstants.get(f,c[y])/2,x=u.length;for(let h=0;h<x;h++)u.push(u[h]+v),u[h]-=v}u.sort((y,v)=>y-v),C=u.length,g=1;for(let y=0;y<C;y++)p.push(1)}else{let f=Pc(a,o.couplingConstants,l,o.connectivity,c),y=f.rows,v=new Sc(f),x=v.eigenvectorMatrix,h=v.realEigenvalues,D=new W(y,y),S=m.length;g=0;for(let N=0;N<S;N++){let R=ht(l[c[N]]),F=1;for(let T=0;T<N;T++)F=l[c[T]];let j=W.eye(F);F=1;for(let T=N+1;T<S;T++)F=l[c[T]];let w=W.eye(F),I=j.kroneckerProduct(R.m).kroneckerProduct(w);m[N]>=0?(D.add(I.mul(m[N]+1)),g++):D.add(I.mul(m[N]))}let O=vc.zeros(y,y);D.forEachNonZero((N,R,F)=>{if(F>0)for(let j=0;j<x.columns;j++){let w=x.get(R,j);w!==0&&O.set(N,j,O.get(N,j)+w)}return F});let H=O.clone();D.forEachNonZero((N,R,F)=>{if(F<0)for(let j=0;j<x.columns;j++){let w=x.get(R,j);w!==0&&H.set(N,j,H.get(N,j)+w)}return F});let b=x.transpose();O=b.mmul(O);let P=new W(O.to2DArray(),{threshold:Bt});Zi(P,Bt),H=b.mmul(H);let M=new W(H.to2DArray(),{threshold:Bt});M.forEachNonZero((N,R,F)=>F),Zi(M,Bt),M.forEachNonZero((N,R,F)=>{let j=O.get(N,R);j=Math.min(Math.abs(j),Math.abs(F)),j=j,C+=j;let w=h[N]-h[R],I=bc(u,w,(T,Y)=>T-Y);I<0?(u.splice(-1-I,0,w),p.splice(-1-I,0,j)):p[I]+=j})}let d=u.length;if(d>0){g/=C;let f=n/64,y=u[0],v=p[0],x=1;for(let h=1;h<d;h++)Math.abs(u[h]-y/x)<f?(v+=p[h],y+=u[h],x++):(r.push({x:-y/x/i,y:vg}),y=u[h],v=p[h],x=1);r.push({x:-y/x/i,y:vg})}}return r.filter(m=>m.x<1e3)}function Zi(t,e){t.forEachNonZero((n,s,i)=>Math.abs(i)<=e?0:i)}function Pc(t,e,n,s,i){let o=1;for(let l of i)o=n[l];let a=new W(o,o);for(let l=0;l<i.length;l++){let r=i[l],m=ht(n[r]),c=1;for(let d=0;d<l;d++)c=n[i[d]];let g=W.eye(c);c=1;for(let d=l+1;d<i.length;d++)c=n[i[d]];let C=W.eye(c),u=t[r],p=g.kroneckerProduct(m.z).kroneckerProduct(C);a.add(p.mul(u));for(let d=0;d<i.length;d++){let f=i[d];if(s.get(r,f)===1){let y=ht(n[f]),v=1;for(let S=0;S<d;S++)v=n[i[S]];let x=W.eye(v);v=1;for(let S=d+1;S<i.length;S++)v=n[i[S]];let h=W.eye(v),D=g.kroneckerProduct(m.x).kroneckerProduct(C).mmul(x.kroneckerProduct(y.x).kroneckerProduct(h));D.add(g.kroneckerProduct(m.y).kroneckerProduct(C).mul(-1).mmul(x.kroneckerProduct(y.y).kroneckerProduct(h))),D.add(g.kroneckerProduct(m.z).kroneckerProduct(C).mmul(x.kroneckerProduct(y.z).kroneckerProduct(h))),a.add(D.mul(e.get(r,f)/2))}}}return a}function Ui(t,e={}){let{lineWidth:n=1,frequency:s=400,from:i=0,to:o=10,nbPoints:a=1024,shape:l={kind:"gaussian"}}=e,r=U(t),m=n/s,c=V(r,e);return Nc(c,{generator:{from:i,to:o,nbPoints:a},peakOptions:{shape:l,width:m}})}import{agnes as Mc}from"ml-hclust";import{Matrix as jc}from"ml-matrix";function G(t,e={}){let n=U(t),{chemicalShifts:s,couplingConstants:i,connectivity:o}=n,{frequency:a=400,maxClusterSize:l=8}=e,r=Rc(s,i,a),m=Mc(r,{method:"single",isDistanceMatrix:!0}),c=[],g=s.length;Qn(m,c,{maxClusterSize:l,force:!1,nSpins:g,connectivity:o});let C=Fc(c,l),u=C.length,p=new Array(u);for(let d=0;d<u;d++){p[d]=[];for(let f=0;f<g;f++){let y=C[d][f];y!==0&&p[d].push(y<0?-(f+1):f)}}return p}function Qn(t,e,n){let{maxClusterSize:s,force:i,nSpins:o,connectivity:a}=n;if(!i&&t.size<=s)e.push(Ji(t.indices(),o));else for(let l of t.children)if(l.size<=s){let r=Ji(l.indices(),o),m=0;for(let c=0;c<o;c++)if(r[c]===1){for(let g=0;g<o;g++)a.get(c,g)===1&&r[g]===0&&(r[g]=-1,m++);m++}m<=s?e.push(r):l.index<0?Qn(l,e,{maxClusterSize:s,force:!0,nSpins:o,connectivity:a}):(r[l.index]=2,e.push(r))}else Qn(l,e,{maxClusterSize:s,force:!1,nSpins:o,connectivity:a})}function Rc(t,e,n){let s=e.rows,i=e.columns,o=jc.zeros(s,s);for(let a=0;a<s;a++)for(let l=a;l<i;l++){let r=e.get(a,l);if(t[a]-t[l]!==0){let m=1-Math.abs(r/((t[a]-t[l])n));o.set(a,l,m),o.set(l,a,m)}else a===l\|\|r!==0\|\|(o.set(a,l,1),o.set(l,a,1))}return o.to2DArray()}function Fc(t,e){for(let n=t.length-1;n>=0;n--){let s=t[n],i=s.length,o=0;for(;o<i&&s[o++]!==-1;);if(!(o>=i))for(let a=t.length-1;a>=n+1;a--){let l=t[a],r=0,m=0;for(let c=0;c<i;c++)s[c]l[c]===-1&&m++,(s[c]!==0\|\|l[c]!==0)&&r++;if(m>0&&r<=e){for(let c=0;c<i;c++)l[c]===1?s[c]=1:l[c]===-1&&s[c]!==1&&(s[c]=-1);t.splice(a,1)}}}return t}function Ji(t,e){let n=new Int16Array(e);for(let s of t)n[s]=1;return n}function Tc(t){for(let e of t){if(!e.js)throw new Error("There is not js");if(!e.atoms)throw new Error("There is not atoms");for(let n of e.js)if(!n.atoms)throw new Error("There is not atoms")}}function Wt(t,e={}){Tc(t);let{frequency:n=400,shape:s={kind:"gaussian"},from:i=0,to:o=10,lineWidth:a=1,nbPoints:l=161024,maxValue:r=1e8,maxClusterSize:m=8}=e;if(t.length===0)return{x:Ic({from:i,to:o,size:l}),y:new Float64Array(l)};let c=J(t);c.clusters=G(c,{frequency:n,maxClusterSize:m});let g=Ui(c,{frequency:n,from:i,to:o,nbPoints:l,lineWidth:a,maxClusterSize:m,shape:s});return r&&wc(g.y)===0&&(g.y=Ac(g.y,{max:r})),g}import{getGyromagneticRatio as Vi}from"gyromagnetic-ratio";function te(t,e){let{nucleus:n,frequency:s}=e,i=Vi(t),o=Vi(n);if(!o\|\|!i)throw new Error(`${t} or ${n} is not supported`);return si/o}async function y5(t,e={}){let{logger:n,simulation:s={oneD:{},twoD:{}},prediction:i={}}=e,{spectra:o}=await Z(t,{logger:n,...i}),a={proton:{from:0,to:14},carbon:{from:0,to:200},nbPoints:65536,frequency:400,lineWidth:1,...s.oneD\|\|{}},l={from:{x:a.proton.from,y:a.carbon.from},to:{x:a.proton.to,y:a.carbon.to},nbPoints:{x:1024,y:1024},...s.twoD\|\|{}};!("frequency"in s)&&n&&n.warn("Frequency is settled to 400 MHz");let{frequency:r=400}=s,m=[];for(let c in o)switch(c){case"carbon":case"proton":{m.push(zc(o[c],{nbPoints:a.nbPoints,lineWidth:a.lineWidth,...a[c],experiment:c,frequency:r}));break}case"cosy":case"hsqc":case"hmbc":{m.push(kc(o[c],{...l,experiment:c,frequency:r}));break}default:break}return{spectra:m,molecules:[{molfile:t.toMolfile()}]}}function kc(t,e){let{signals:n,zones:s,nuclei:i}=t,{frequency:o,experiment:a}=e,l=Ec(i),r=Gi(i,o);return{data:{rr:{...Li(n,{...e,width:l,factor:3}),noise:.01}},info:{nucleus:i,originFrequency:r,baseFrequency:r,pulseSequence:a,experiment:"2d"},zones:{values:s}}}function Ec(t){return t[0]===t[1]?.02:{x:.02,y:.2133}}function zc(t,e){let{frequency:n=400,experiment:s}=e,{signals:i,nucleus:o}=t,a=Gi(o,n),{x:l,y:r}=Wt(i,{...e,frequency:a});return{data:{x:Array.from(l),re:Array.from(r),im:null},info:{nucleus:t.nucleus,dimension:1,isComplex:!1,originFrequency:a,baseFrequency:a,pulseSequence:"prediction",experiment:s,isFt:!0},ranges:{values:t.ranges}}}function Gi(t,e){return typeof t=="string"?te(t,{nucleus:"1H",frequency:e}):t[0]===t[1]?`${e},${e}`:`${e},${te(t[1],{nucleus:t[0],frequency:e})}`}import Qi from"ml-tree-set";function $i(t){let{restrictionByCS:e,predictions:n,targets:s,useIntegrationRestriction:i}=t,{tolerance:o,chemicalShiftRestriction:a}=e,l=Math.abs(o),r={};for(let m in n){let c=n[m];if(c.error&&(c.error=Math.abs(c.error)),r[m]=[],s)for(let g in s){let C=s[g],{nbAtoms:u}=c,{integration:p}=C;if(i&&p>0?u-p<1:!0)if(!a\|\|typeof c.delta>"u")r[m].push(g);else{let f=l;c.error&&(f=Math.max(f,c.error));let y=C.signals&&C.signals.length>0?C.signals[0].delta:(C.to+C.from)/2;Math.abs(c.delta-y-l)<4l&&r[m].push(g)}}r[m].push("")}return r}function Ki(t,e){let{useIntegrationRestriction:n,diaIDPeerPossibleAssignment:s,nbAllowedUnAssigned:i,restrictionByCS:o,predictions:a,targets:l}=e,{useChemicalShiftScore:r}=o,m=0,c=t.length,g={},C=[];for(let f=0;f<t.length;f++){let y=t[f];y&&y!==""&&(C.push(f),g[y]\|\|(g[y]=[]),g[y].push(s[f])),y===""&&m++}if(m>i)return 0;let u=Object.keys(g);if(u.length===0)return 0;if(n)for(let f of u){let y=g[f],v=0;for(let h of y){let D=a[h];v+=D.allHydrogens}let{integration:x}=l[f];if(v-x>=.5)return 0}let p=r?qc(t,e):1,d=m/c;return p-d}function qc(t,e){let{tolerance:n}=e.restrictionByCS,{diaIDPeerPossibleAssignment:s,predictions:i,targets:o}=e,a=0,l=0;for(let r=0;r<t.length;r++){let m=t[r];if(m&&m!==""){l++;let c=s[r],g=i[c],C=o[m],u=n;if(g.error&&(u=Math.max(g.error,n)),typeof g.delta>"u")a+=1;else{let p=C.signals&&C.signals.length>0?C.signals[0].delta:(C.to+C.from)/2,d=Math.abs(g.delta-p);d<u?a+=1:(d=Math.abs(d-u),a+=-.25/ud+1)}}}return l>0&&(a/=l),a}function ne(t,e,n,s){let{nSources:i,restrictionByCS:o,timeout:a,timeStart:l,maxSolutions:r,targets:m,predictions:c,lowerBoundScore:g,nbAllowedUnAssigned:C,possibleAssignmentMap:u,useIntegrationRestriction:p,diaIDPeerPossibleAssignment:d}=t;if(Date.now()-l>a)return s;let f=d[e],y=u[f];for(let v of y){n[e]=v;let x=Ki(n,{useIntegrationRestriction:p,diaIDPeerPossibleAssignment:d,nbAllowedUnAssigned:C,restrictionByCS:o,predictions:c,targets:m});if(x===0){v===""&&(n[e]=null);continue}e===i-1&&x>=g?Xc(s,{predictions:c,partial:n,score:x,maxSolutions:r}):e<i-1&&ne({nSources:i,restrictionByCS:o,timeout:a,timeStart:l,maxSolutions:r,targets:m,predictions:c,lowerBoundScore:g,nbAllowedUnAssigned:C,possibleAssignmentMap:u,useIntegrationRestriction:p,diaIDPeerPossibleAssignment:d},e+1,JSON.parse(JSON.stringify(n)),s)}}function Xc(t,e){let{score:n,maxSolutions:s,partial:i,predictions:o}=e;t.nSolutions++;let a={assignment:JSON.parse(JSON.stringify(i)),score:n/Bc(i,o)};t.nSolutions>=s?a.score>t.solutions.last().score&&(t.solutions.pollLast(),t.solutions.add(a)):(t.solutions.add(a),t.nSolutions++)}function Bc(t,e){let n=Object.keys(e).length,s=new Set(t),i=n-s.size;return i>0?2i:1}var to=(t,e)=>e.score-t.score;async function Yt(t){let{restrictionByCS:e={},useIntegrationRestriction:n,timeout:s,minScore:i,nbAllowedUnAssigned:o,maxSolutions:a,targets:l,joinedSignals:r}=t,{tolerance:m=1,useChemicalShiftScore:c=!1,chemicalShiftRestriction:g=!0}=e,C={solutions:new Qi(to),nSolutions:0},u=r.length,p={};for(let h of r){let D=h.diaIDs[0],S=h.atoms[0];p[D]={...h,diaIDIndex:S,allHydrogens:h.nbAtoms}}let d=$i({restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:g},useIntegrationRestriction:n,predictions:p,targets:l}),f=Object.keys(d),y=Wc(u);C={solutions:new Qi(to),nSolutions:0};let v=Date.now();ne({nSources:u,restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:g},timeout:s,timeStart:v,targets:l,predictions:p,maxSolutions:a,lowerBoundScore:i,nbAllowedUnAssigned:o,possibleAssignmentMap:d,diaIDPeerPossibleAssignment:f,useIntegrationRestriction:n},0,y,C);let x=[];for(let h of C.solutions.elements){let{assignment:D,score:S}=h,O=JSON.parse(JSON.stringify(l));for(let H=0;H<D.length;H++){let b=O[D[H]];b.diaIDs\|\|(b.diaIDs=[]),D[H]&&b.diaIDs.push(f[H])}x.push({score:S,assignment:Object.values(O)})}return x}function Wc(t,e=null){let n=new Array(t);for(let s=0;s<t;s++)n[s]=e;return n}function Lc(t){for(let e of t){if(!e.atoms)throw new Error("signal has not atoms property");if(!e.diaIDs)throw new Error("signal has not diaIDs property");if(!e.nbAtoms)throw new Error("signal has not nbAtoms property")}}function _c(t){for(let e of t)if(e.integration===void 0)throw new Error("ranges has not integration property")}async function X5(t,e,n={}){let{restrictionByCS:s,minScore:i=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:l=6e3,predictionOptions:r={}}=n;if(!e)throw new Error("It is needed a OCL molecule instance to assign");let{spectra:m}=await Z(e,{predictOptions:{H:r}}),c=m.proton?.joinedSignals\|\|[];_c(t),Lc(c);let g={};for(let C of t){let{id:u=Yc()}=C;g[u]=JSON.parse(JSON.stringify(C))}return Yt({restrictionByCS:s,timeout:l,minScore:i,nbAllowedUnAssigned:a,maxSolutions:o,targets:g,joinedSignals:c,useIntegrationRestriction:!0})}import{v4 as Zc}from"@lukeed/uuid";function Uc(t){for(let e of t){if(!e.atoms)throw new Error("signal has not atoms property");if(!e.diaIDs)throw new Error("signal has not diaIDs property");if(!e.nbAtoms)throw new Error("signal has not nbAtoms property")}}function Jc(t){for(let e of t)e.integration===void 0&&(e.integration=0);return t}async function U5(t,e,n={}){let{restrictionByCS:s={},minScore:i=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:l=6e3,predictionOptions:r={}}=n,{spectra:m}=await Z(e,{predictOptions:{C:r}}),c=m.carbon?.joinedSignals\|\|[];Uc(c);let g=Jc(t),C={};for(let u of g){let{id:p=Zc()}=u;C[p]=JSON.parse(JSON.stringify(u))}return Yt({restrictionByCS:s,timeout:l,minScore:i,nbAllowedUnAssigned:a,maxSolutions:o,targets:C,joinedSignals:c,useIntegrationRestriction:!1})}import{ensureHeterotopicChiralBonds as dg}from"openchemlib-utils";import oo from"ml-tree-set";import{getConnectivityMatrix as ig}from"openchemlib-utils";import{getCorrelationDelta as Vc}from"nmr-correlation";function no(t,e){let{restrictionByCS:n,predictions:s,targets:i}=e,{tolerance:o,chemicalShiftRestriction:a}=n,l=Object.keys(s);for(let r of l){let m=o[r],c=s[r],g=i[r];t[r]\|\|(t[r]={});for(let C in c){let u=c[C];if(t[r][C]=[],g)for(let p in g){let d=g[p],{nbAtoms:f,protonsCount:y}=u,{integration:v,protonsCount:x}=d;if(v?r==="H"?f-v<1:x.length>0?x.some(D=>y===D):!0:!0)if(!a\|\|typeof u.delta>"u")t[r][C].push(p);else{let D=Vc(d);if(D===void 0)throw new Error("Correlation has not delta");Math.abs(u.delta-D-m)<4m&&t[r][C].push(p)}}t[r][C].push("")}}return t}import{getCorrelationDelta as $c}from"nmr-correlation";function Gc(t,e,n){let s=t[0],{H:i=[]}=e[s].attachment,o=[{targetIDs:[s],attachments:new Set(i)}];for(let a=1;a<t.length;a++){let l=t[a],r=e[l],{H:m=[]}=r.attachment,c=!0;for(let g of o)if(m.some(u=>g.attachments.has(u))){c=!1,g.targetIDs.push(l);for(let u of m)g.attachments.add(u);break}c&&o.push({targetIDs:[l],attachments:new Set(m)})}return o.map(a=>({atomType:"C",targetIDs:a.targetIDs,integration:n?Array.from(a.attachments).reduce((l,r)=>n[r].integration+l,0):0}))}var eo=Gc;function so(t,e){let{diaIDPeerPossibleAssignment:n,infoByAtomTypes:s,restrictionByCS:i,predictions:o,targets:a,correlations:l}=e,{tolerance:r,useChemicalShiftScore:m}=i,c=0,g=0,C={},u={},p=Object.keys(t);for(let O of p){let H=0,{nbAllowedUnAssigned:b}=s[O],P={},M=t[O]\|\|[];C[O]=P,u[O]=[],g+=M.length;for(let N=0;N<M.length;N++){let R=M[N];R&&R!==""&&(u[O].push(N),P[R]\|\|(P[R]=[]),P[R].push(n[O][N])),R===""&&H++}if(H>b)return 0;c+=H}let d={};for(let O in C)d[O]=Object.keys(C[O]);let f=Object.values(d);if(f.reduce((O,H)=>H.length===0?O+1:O,0)===f.length)return 0;let y=Qc.bind({},o),v=[];for(let O in t)if(O==="C"&&d[O].length>0)v.push(...eo(d[O],a[O],l));else for(let H of d[O])v.push({atomType:O,targetIDs:[H],integration:a.H[H].integration});for(let O of v){let{integration:H,atomType:b}=O;if(H===void 0\|\|isNaN(H))continue;let P=0;for(let M of O.targetIDs){let N=C[b][M];for(let R of N){let{prediction:F,atomType:j}=y(R);b===j&&(P+=F.allHydrogens)}}if(P-H>=5)return 0}let x=1,h=1;if(m){h=0,x=0;for(let O of Object.keys(t)){let H=t[O],b=a[O];for(let P=0;P<H.length;P++){let M=H[P];if(M&&M!==""){x++;let N=n[O][P],R=o[O][N],F=b[M],j=r[O];if(typeof R.delta>"u")h+=1;else{let w=$c(F);if(w===void 0)throw new Error("correlation has not delta");let I=Math.abs(R.delta-w);I<j?h+=1:(I=Math.abs(I-j),h+=-.25/jI+1)}}}}x>0&&(h/=x)}let D=0;if(tg(d)>1){let O={},H=[];for(let P of Object.keys(u))H=H.concat(u[P].map(M=>({index:M,atomType:P})));for(let P=0;P<H.length;P++){let{atomType:M,index:N}=H[P],R=o[M][n[M][N]];for(let F=P+1;F<H.length;F++){let{atomType:j,index:w}=H[F],I=o[j][n[j][w]],Y=R.pathLength[I.diaIDIndex]<5,ut=t[M][N],pt=t[j][w];if(!ut\|\|!pt)continue;let 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C.link){let p=u.signal.id;a[p]\|\|(a[u.signal.id]=io(p,n))}}}let r=[];for(let m of o.elements){let c=JSON.parse(JSON.stringify(n)),{assignment:g,score:C}=m,u=Object.keys(g);for(let p of u){let d=i[p],f=g[p];for(let y=0;y<f.length;y++){let v=f[y];if(v===""\|\|!v)continue;let x=d[v],h=s[p][y];for(let D of x.link){let{spectrumIndex:S,elementIndex:O,signalIndex:H}=a[D.signal.id],b=c[S];if($(b)){let{ranges:P}=b,N=P[O].signals[H];if(N.diaIDs\|\|(N.diaIDs=[]),N.diaIDs.includes(h))continue;N.diaIDs.push(h)}else{let P=D.axis,M=b.zones[O].signals[H];if(M[P].diaIDs\|\|(M[P].diaIDs=[]),M[P].diaIDs?.includes(h))continue;M[P].diaIDs?.push(h)}}}}r.push({score:C,assignment:c})}return r}function rg(t,e,n){return t.nSolutions>0?t.solutions.elements.map(s=>{let i=s.assignment;for(let o of n)i[o]=ro(e[o].nSources);return i}):mg(e,n)}function mg(t,e){let n={},s=Object.keys(t);for(let i of s){let o=e.includes(i)?null:"";n[i]=ro(t[i].nSources,o)}return[n]}function ro(t,e=null){let n=new Array(t);for(let s=0;s<t;s++)n[s]=e;return n}async function cg(t){let{molecule:e,predictedSignals:n,options:s,atomType:i}=t;if(n)return n;let{spectra:o}=await Z(e,{predictOptions:s});return o[i==="C"?"carbon":"proton"]?.joinedSignals\|\|[]}import{v4 as mo}from"@lukeed/uuid";function co(t=[]){let e=JSON.parse(JSON.stringify(t)),n=[];for(let s of e){if(!("info"in s))throw new Error("each spectrum should contain info properties with nucleus information");let{info:i,id:o}=s;if($(s)){let a=Lt(s.ranges);n.push({id:o,info:i,ranges:a})}else{let a=Lt(s.zones);n.push({id:o,info:i,zones:a})}}return n}function gg(t){for(let e of t){if(!e.id)throw new Error("A range/zone has not an ID");for(let n of e.signals\|\|[])if(!n.id)throw new Error("A signal has not an ID")}}function Lt(t){for(let e of t){e.id\|\|(e.id=mo());for(let n of e.signals\|\|[])n.id\|\|(n.id=mo())}return gg(t),t}import{buildCorrelationData as ug}from"nmr-correlation";function go(t=[]){let e=JSON.parse(JSON.stringify(t)),n=[];for(let s of e){let{id:i,info:o}=s;if($(s)){let a=Cg({id:i,info:o,ranges:s.ranges});n.push({id:i,info:o,ranges:{values:a}})}else n.push({id:i,info:o,zones:{values:s.zones}})}return n}function Cg(t){if(t.info.nucleus!=="1H")return t.ranges;let e=t.ranges.reduce((n,s)=>s.integration?n+s.integration:n,0);for(let n of t.ranges)if(n.integration&&(n.integration=100/e,n.signals)){let s=n.signals.reduce((i,o)=>o.integration?i+o.integration:i,0);for(let i of n.signals)i.integration?i.integration=n.integration/s:i.integration=n.integration}return t.ranges}function Co(t,e){let{H:n=[]}=t.attachment,s=0;for(let i of n){let o=e[i];s+=Number(o.link[0].signal.integration)}return s}function uo(t,e={}){let{tolerance:n={C:.25,H:.05}}=e,s=go(t),{values:i}=ug(s,{tolerance:n}),o={};for(let a of i){if(a.pseudo)continue;let{id:l,atomType:r}=a;o[r]\|\|(o[r]={}),o[r][l]=a,r==="H"?o[r][l].integration=a.link[0].signal.integration:o[r][l].integration=Co(a,i)}return{targets:o,correlations:i}}function pg(t,e=[]){let n=fg(t),{hasHSQC:s,types:i}=n;if(e.length>0)return{assignmentOrder:e,experimentTypes:n};let o=[];return s?o.push(["C"],["H"]):o.push(i.filter(a=>a==="H"\|\|a==="C")),{assignmentOrder:o,experimentTypes:n}}var po=pg;function fg(t){let e=[];for(let n of t){let s=n.experimentType;s==="1d"&&(s=`${n.atomType.toUpperCase()}`),e.includes(s)\|\|e.push(s);for(let i of n.link)s=i.experimentType,s==="1d"&&(s=`${i.atomType[0].toUpperCase()}`),e.includes(s)\|\|e.push(s)}return{types:e,hasProton:e.includes("H"),hasCarbon:e.includes("C"),hasHSQC:e.includes("hsqc")}}async function E2(t,e={}){let{restrictionByCS:n={},justAssign:s,minScore:i=.01,maxSolutions:o=10,nbAllowedUnAssigned:a,timeout:l=6e3,predictionOptions:r={},predictions:m={},correlation:c={}}=e,{tolerance:g={H:.2,C:1},useChemicalShiftScore:C=!1,chemicalShiftRestriction:u=!0}=n,p=t.molecule;if(!p)throw new Error("It is needed a molecule to assign");p.addImplicitHydrogens(),dg(p);let 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P=b.parameters.length;P<b.parameters.length+b.signal.js.length;P++)C[f]=b.propertiesValues.min[P],u[f]=b.propertiesValues.max[P],p[f]=b.propertiesValues.init[P],d[f++]=b.propertiesValues.gradientDifference[P]}let y=No(r,i),{kind:v,options:x}=s,[h,D]=v==="direct"?[vo,eC]:[Kg,nC],O=h({x:t.x,y:c},y,{minValues:C,maxValues:u,initialValues:p,gradientDifference:d,...D,...x}).parameterValues,H=[];for(let b of r){let{fromIndexCoupling:P}=b,M=b.signal.js.map((w,I)=>(w.coupling=O[P+I],w)),N=O[b.fromIndex],R=Ct([{delta:N,js:M}],i),F=O[b.fromIndex+1]l.range+m,j=[];for(let{x:w,y:I}of R){let T={id:$g(),x:w,y:FI,width:0,shape:{...b.shape}};for(let Y=2;Y<b.parameters.length;Y++)T.shape[b.parameters[Y]]=O[b.fromIndex+Y];T.shape.fwhm=i.frequency,T.width=Qg(T.shape).fwhmToWidth(T.shape.fwhm),j.push(T)}H.push({delta:N,js:M,shape:{...j[0].shape},intensity:F,peaks:j})}return H}import{xSequentialFillFromTo as sC}from"ml-spectra-processing";var iC=Math.PI2;function _y(t,e){let{lb:n=1,from:s=0,to:i=10,nbPoints:o=1024,frequency:a=400,maxClusterSize:l=8}=e,r=J(t);r.clusters=G(r,{frequency:a,maxClusterSize:l});let m=V(r,{frequency:a}),c=new Float64Array(o),g=new Float64Array(o),C=Math.abs(i-s),u=o/(Ca),p=sC({size:o,from:0,to:u});for(let y of m){let{x:v,y:x}=y,h=vaiC;for(let D=0;D<o;D++)c[D]+=xMath.cos(hp[D]),g[D]+=xMath.sin(hp[D])}let{windowData:d,...f}=L({re:c,im:g},{pointsToShift:0,compose:{length:o,shapes:[{start:0,shape:{kind:"exponential",options:{dw:u/(o-1),lb:n}}}]}});return f}function Mo(t){return t.getAllAtoms()<1}import{Molecule as oC}from"openchemlib/full";function Gy(t){return t?.match(/V[23]0/)?!Mo(oC.fromMolfile(t)):!1}var Ut=[];for(let{label:t,value:e,names:n}of B)Ut.push(t,e,...n);Ut=Ut.sort((t,e)=>e.length-t.length);function Jt(t){if(t=t.replace(/broad/g,""),t=t.replace(/br\.?/g,""),/^\s$/.exec(t))return[];let e=new RegExp(Ut.join("\|"),"g"),n=t.match(e);return n?n.map(s=>s.trim()):[t]}function Vt(t){let e=/ (?<before>[^(]?) $ (?<inside>.?) $ (?<after>.?) /.exec(t);return e?e.groups:{before:t,inside:"",after:""}}function Gt(t,e={}){let{nucleus:n,frequency:s,logger:i}=e,o=Vt(t);if(!o.before)return;let a=/.?(?<from>-?[0-9.]+)-?(?<to>-?[0-9.])./.exec(o.before);if(!a?.groups)return;let l=a.groups.to!=="",r=Number(a.groups.from),m=l?Number(a.groups.to):r,c=o.inside.split(/ , /),g={delta:NaN,js:[]},C={from:r,to:m,signals:[g]},u=c.filter(y=>y.match(/^[0-9]+\sH$/));u.length===1&&(C.integration=Number(u[0].replace("H","")));let p=c.filter(y=>y.match(/^([br ])\.\s[a-zA-Z]+\.$/));if(p.length===1){let y=p[0];y==="m"?l?(g.delta=(r+m)/2,g.multiplicity=y):(g.delta=r,g.multiplicity=y):l\|\|(g.delta=r,g.multiplicity=y)}else l?(g.delta=(r+m)/2,g.multiplicity="s"):(g.delta=r,g.multiplicity="s");let d=c.filter(y=>y.match(/(Hz\|J\|^[0-9.]+$)/)).map(y=>Number(y.replace(/J[0-9.]\s=/,"J =").replace(/[^0-9.]/g,""))),f=Jt(g.multiplicity\|\|"");if(f.length===d.length)for(let y=0;y<f.length;y++)g.js?g.js.push({coupling:d[y],multiplicity:f[y]}):i.error(`A range has not couplings: ${t}`);if(C.from===C.to&&(C={...C,...zt(g,{nucleus:n,frequency:s})}),isNaN(C.from)\|\|isNaN(C.to)){i.error(`A range could not be parsed: ${t}`);return}return C}function l3(t,e={}){let{logger:n}=e,s={info:{dimension:1},ranges:[],acsString:t,normalized:t.replace(/\.\s$/,"").replace(/[\r\n\t]/g," ").replace(/[;:]/g,",").replace(/\}/g,")").replace(/\{/g,"(").replace(/[\u2011\u2012\u2013\u2014\u2015\u2212]/g,"-")};return rC(s),aC(s,e),n?.info(`Found: ${s.ranges.length} ranges`),s}function aC(t,e={}){let{logger:n}=e;for(let s of t.parts)if(s.toLowerCase().includes("nmr"))lC(t,s);else{t.info.frequency\|\|(t.info.frequency=400,n?.warn("Frequency not defined, assuming 400 MHz")),t.info.nucleus\|\|(t.info.nucleus="1H",n?.warn("Nucleus not defined, assuming 1H"));let i=Gt(s,{...t.info,logger:n});i&&t.ranges.push(i)}}function lC(t,e){let n=Vt(e),s=n.before.replace(/[ -]nmr[ -]/i,"").replace(/[ -]/g,"");if(/^[0-9]+[A-Z][a-z]?$/.exec(s)&&(t.info.nucleus=s),/^[A-Z][a-z]?[0-9]+$/.exec(s)&&(t.info.nucleus=s.replace(/^([A-Z][a-z]?)([0-9]+)$/,"$2$1")),n.inside){let i=n.inside.split(/[,]/),o=i.filter(l=>/[0-9]{2}/.exec(l));if(o.length){let l=o[0].replace(/[^0-9]/g,"");l.length>1&&(t.info.frequency=Number(l))}let a=i.filter(l=>!l.match(/[0-9]{2}/));a.length&&(t.info.solvent=a[0])}}function rC(t){let e=[],n=0;for(let a=0;a<t.normalized.length;a++)",;)".includes(t.normalized[a])&&(e.push(t.normalized.slice(n,a+1)),n=a+1);e.push(t.normalized.slice(n));let s=[],i="",o=0;for(let a of e)i+=a,o+=(a.match(/$/g)\|\|[]).length,o-=(a.match(/$/g)\|\|[]).length,o===0&&(s.push(i),i="");i&&s.push(i),s=s.filter(a=>!a.match(/^[,; ]$/));for(let a=0;a<s.length;a++)s[a]=s[a].replace(/ [,;]+$/,"").replace(/ +/g," ").trim();t.parts=s}import{gyromagneticRatio as jo}from"gyromagnetic-ratio";function g3(t){if(jo[t])return t;if(t.toLowerCase()==="proton")return"1H";let e=t.replace(/[^0-9]/g,"");if(!e)return t;for(let n in jo)if(n.includes(e))return n;return t}import{gsd as mC,optimizePeaks as cC,joinBroadPeaks as gC,setShape as CC}from"ml-gsd";import{savitzkyGolay as uC}from"ml-signal-processing";import{xyExtract as pC,xNoiseSanPlot as fC,xAbsoluteMedian as dC,xMaxAbsoluteValue as Fo}from"ml-spectra-processing";function $t(t,e){return Tt(t,{...e,convertTo:"hz"})}function Ao(t,e){let{from:n,to:s,frequency:i,noiseLevel:o,thresholdFactor:a=3,minMaxRatio:l=.05,broadRatio:r=25e-5,useSanPlot:m=!1,smoothY:c=!0,optimize:g=!1,factorLimits:C=4,realTopDetection:u=!0,shape:p={kind:"gaussian"},optimization:d={kind:"lm"},broadWidth:f=.25,sgOptions:y={},direction:v="positive"}=e,x=1/i/(t.x[1]-t.x[0]),h=Math.max(Math.round(x/2),5),{windowSize:D=h-h%2+1,polynomial:S=3}=y;if(!D)throw new ae({windowSize:D,ws:h,pointsPerHz:x,frequency:i,x:t.x.slice(0,2),sgOptions:y,autoWindowSizeFormula:"ws - (ws % 2) + 1",pointsPerHzFormula:"1 / frequency / (x[1] - x[0])"});if(t.x.length<D)return[];let O,{maxAbsDdY:H}=e;if(n!==void 0&&s!==void 0){if(!("maxAbsDdY"in e)){let M=uC(t,{windowSize:D,polynomial:S,derivative:2});H=Fo(M.data.y)}O=pC(t,{zones:[{from:n,to:s}]})}else O=t;let b=hC(O.y,{noiseLevel:o,useSanPlot:m,thresholdFactor:a}),P={shape:p,maxAbsDdY:H,frequency:i,broadWidth:f,optimize:g,factorLimits:C,maxCriteria:!0,sgOptions:{windowSize:D,polynomial:S},minMaxRatio:l,broadRatio:r,noiseLevel:b.positive,smoothY:c,optimization:d,realTopDetection:u};switch(v){case"positive":return oe(O,P);case"negative":return Ro(O,b,P);case"both":return[...oe(O,P),...Ro(O,b,P)];default:throw Error(`Unknown distribution ${v}`)}}function Ro(t,e,n){return n.noiseLevel=e.negative,n.maxCriteria=!1,oe(t,n)}function oe(t,e){let{shape:n,maxAbsDdY:s,frequency:i,broadWidth:o,optimize:a,maxCriteria:l,factorLimits:r,sgOptions:m,minMaxRatio:c,broadRatio:g,noiseLevel:C,smoothY:u,optimization:p,realTopDetection:d}=e,f=mC(t,{sgOptions:m,maxCriteria:l,minMaxRatio:c,noiseLevel:C,smoothY:u,realTopDetection:d}),y=CC(f,{output:f,shape:n}),v=o?gC(y,{shape:n,broadWidth:o,optimization:p,broadRatio:yC(f,{maxAbsDdY:s,broadRatio:g})}).map(ie):y.map(ie);return $t(a?cC(t,v,{shape:n,factorLimits:r,optimization:p}).map(ie):v,{frequency:i})}function yC(t,e={}){let{maxAbsDdY:n,broadRatio:s=.0025}=e;if(n&&t.length>0){let i=Fo(t.map(o=>o.ddY));return sn/i}return s}function hC(t,e){let{noiseLevel:n,useSanPlot:s,thresholdFactor:i}=e,o=a=>typeof a=="number"?{positive:a,negative:-a}:a;return n?o(n):s?fC(t,{factorStd:i}):o(dC(t)i)}function ie(t){let{id:e,shape:n,x:s,y:i,width:o}=t;return{id:e,x:s,y:i,width:o,shape:n}}var ae=class extends Error{constructor(e){super("windowSize must be an odd integer >= 5, check data property of this error for contextual information"),this.data=e}};import{xGetFromToIndex as wC,xyMaxYPoint as IC}from"ml-spectra-processing";import{v4 as zo}from"@lukeed/uuid";import{xyIntegration as FC}from"ml-spectra-processing";import{v4 as HC}from"@lukeed/uuid";function wo(t){t.sort((e,n)=>e.from-n.from);for(let e=0;e<t.length-1;e++){let n=t[e],s=t[e+1];n.to>s.from&&(n.id=HC(),n.to=Math.max(s.to,n.to),n.signals&&s.signals&&(n.signals=n.signals.concat(s.signals)),n.integration!==void 0&&(n.integration+=s.integration\|\|0),t.splice(e+1,1),e--)}return t}var Kt=["s","d","t","q","quint","h","sept","o","n"],DC=2.5,OC=1,xC={jAxis:"x",intensity:"intensity"};function bC(t){if(!("symRank"in t))throw new Error("Internal error, symRank was not calculated");if(!("mask"in t))throw new Error("Internal Error, mask was not added")}var Qt={compilePattern:(t,e={})=>{let{jAxisKey:n=xC,symRatio:s=2.5}=e,i=jC(t,{...e,symRatio:s,maxError:DC,iteration:1,jAxisKey:n});if(i.multiplicity="m",i.asymmetric=!0,bC(i),i.symRank>=.95&&i.peaksComp.length<32){i.asymmetric=!1;let o,a,l,r=1,m=[];for(let c=0;c<9;c++){let g=RC(i,c),C=!1;if(g.length===1&&c===0)C=!0;else if(g.length<=1)continue;let u=MC(g);a=2c;let p=null,d=1;for(;!C&&(p=NC(u,a))!==null&&d<400;){let f=new Array(p.length);r=1;for(let h=0;h<p.length;h++){f[h]=new Array(p[h]);for(let D=0;D<p[h];D++)f[h][D]=r++}m=[];let y=1;m.push(g[1].x-g[0].x),o=g[0].x,f[0].splice(0,1),f[1].splice(0,1),r=1;let v=2;for(l=2c-1;m.length<c&&v<l&&r<g.length;){for(d+=1,y++;r<g.length&&f[r].length===0;)r++;if(r<g.length){m.push(g[r].x-g[0].x),f[r].splice(0,1),v++;for(let h=2;h<=y;h++){let D=0;for(let S=0;S<h;S++)D+=m[S];for(let S=1;S<f.length;S++)if(Math.abs(g[S].x-(o+D))<.25){f[S].splice(0,1),v++;break}}}}let x=PC(m);C=!0;for(let h=0;h<x.length;h++)x[h].intensity!==p[h]&&(C=!1)}C&&vC(i,m)}}for(let o of i.peaksComp)o.x/=i.observe,o.width=i.observe;return i}};function vC(t,e){let n=t.peaksComp,s=n.length;t.startX=n[0].x/t.observe-n[0].width,t.stopX=n[s-1].x/t.observe+n[s-1].width,t.integralData.from=n[0].x/t.observe-n[0].width3,t.integralData.to=n[s-1].x/t.observe+n[s-1].width3,t.maskPattern=t.mask2,t.multiplicity=SC(t,e),t.pattern=t.multiplicity}function SC(t,e){let s="",i=1,o=[];if(e&&e.length>0){e.sort((l,r)=>r-l);for(let l=0;l<e.length-1;l++)Math.abs(e[l]-e[l+1])<.05?i++:(o.push({coupling:Math.abs(e[l]),multiplicity:Kt[i]}),s+=Kt[i],i=1);let a=e.length-1;o.push({coupling:Math.abs(e[a]),multiplicity:Kt[i]}),s+=Kt[i],t.nmrJs=o}else s="s",Math.abs(t.startX-t.stopX)t.observe>16&&(s="br s");return s}function PC(t){let n=[{x:0,intensity:2*t.length}];for(let s of t)for(let i=n.length-1;i>=0;i--)n.push({x:n[i].x+s/2,intensity:n[i].intensity/2}),n[i].x=n[i].x-s/2,n[i].intensity=n[i].intensity/2;n.sort((s,i)=>s.x-i.x);for(let s=n.length-2;s>=0;s--)Math.abs(n[s].x-n[s+1].x)<.1&&(n[s].intensity+=n[s+1].intensity,n.splice(s+1,1));return n}function NC(t,e){let n=Math.ceil(t.values.length.5),s=t.values.length,i=0,o;for(;i!==e;){for(o=!1;!o;)if(o=!0,t.currentIndex[t.active]++,t.currentIndex[t.active]>=t.values[t.active].length){if(t.active+1===n)return null;t.currentIndex[t.active]=0,o=!1,t.active++}else t.active=0;i=0;for(let a=0;a<n;a++)i+=t.values[a][t.currentIndex[a]]2;t.values.length%2!==0&&(i-=t.values[n-1][t.currentIndex[n-1]])}if(i===e){let a=new Array(s);for(let l=0;l<n;l++)a[l]=t.values[l][t.currentIndex[l]],a[s-l-1]=t.values[l][t.currentIndex[l]];return a}return null}function MC(t){let e=new Array(t.length),n=new Array(t.length),s,i;e[0]=[1],e[t.length-1]=[1],n[0]=-1,n[t.length-1]=0;for(let o=1;o<t.length-1;o++){s=Math.round(t[o].intensity.85),i=Math.round(t[o].intensity1.15),e[o]=[];for(let a=s;a<=i;a++)e[o].push(a);n[o]=0}return{values:e,currentIndex:n,active:0}}function jC(t,e){let n=le(t,e);if(!n.peaksComp)throw new Error("internal peaksComp was not created");let s=n.peaksComp,i=n.mask,o=t.delta;t.delta=(t.peaks[0].x+t.peaks[t.peaks.length-1].x)/2;let a=le(t,e);if(!a.peaksComp)throw new Error("internal peaksComp was not created");return a.peaksComp.length>s.length?a:(t.delta=o,t.peaksComp=s,t.mask=i,n)}function le(t,e){let{symRatio:n,iteration:s,jAxisKey:{jAxis:i,intensity:o}}=e,a=JSON.parse(JSON.stringify(t)),l,r,m,c,g,C=new Array(a.peaks.length);for(let H=0;H<C.length;H++){let b=a.peaks[H];C[H]={x:b[i]a.observe,intensity:b[o],width:b.width/a.observe}}for(let H=C.length-2;H>=0;H--)Math.abs(C[H].x-C[H+1].x)<.25&&(C[H].x=C[H].xC[H].intensity+C[H+1].xC[H+1].intensity,C[H].intensity=C[H].intensity+C[H+1].intensity,C[H].x/=C[H].intensity,C[H].intensity/=2,C[H].width+=C[H+1].width,C.splice(H+1,1));a.peaksComp=C;let u=C.length,p=new Array(u);a.mask=p;let d=0,f=C.length-1,y=a.deltaa.observe,v=[(C[0].x+C[u-1].x)/2,1],x=Math.min(Io(Math.abs(y-v[0])),e.maxError),h=0;for(let H=0;H<u;H++)p[H]=!0,h+=C[H].intensity;for(;d<=f;){if(p[d]=!0,p[f]=!0,d===f)u>2&&Math.abs(C[d].x-y)>x&&(p[d]=!1);else if(l=Math.max(C[d].intensity,C[f].intensity),r=Math.min(C[d].intensity,C[f].intensity),c=l/r,c>n)C[d].intensity===r?(p[d]=!1,f++):(p[f]=!1,d--);else{let H=Math.abs(C[d].x-y),b=Math.abs(C[f].x-y);Math.abs(H-b)<x?(m=Math.min(C[d].intensity,C[f].intensity),g=Math.min(C[d].width,C[f].width),C[d].intensity=m,C[f].intensity=m,C[d].width=g,C[f].width=g,v=[v[0]+(C[f].x+C[d].x)/2,v[1]+1]):Math.max(H,b)===b?(p[f]=!1,d--):(p[d]=!1,f++)}if(d++,f--,s===1&&(y=To(C,p),isNaN(y)))return a.symRank=0,a;x=Io(Math.abs(y-v[0]/v[1]))}for(let H=u-1;H>=0;H--)p[H]===!1&&C.splice(H,1);if(y=To(C),isNaN(y))return a.symRank=0,a;a.delta=y/a.observe;let D=0,S=0;if(C.length>1){for(let H=Math.ceil(C.length/2)-1;H>=0;H--)D+=(3+Math.min(Math.abs(C[H].x-y),Math.abs(C[C.length-1-H].x-y)))/(3+Math.max(Math.abs(C[H].x-y),Math.abs(C[C.length-1-H].x-y)))C[H].intensity,S+=C[H].intensity;D/=S}else C.length===1&&(D=1);let O=0;for(let H of C)O+=H.intensity;if(D-=(h-O)/h.12,D>.8&&D<.97&&s<2)return le(a,{...e,maxError:OC,iteration:2});if(C.length>1){let H;for(let b=Math.ceil(C.length/2)-1;b>=0;b--)H=(C[b].x-C[C.length-1-b].x)/2,C[b].x=y+H,C[C.length-1-b].x=y-H}return a.symRank=D,a}function Io(t){let e=t2.5;return e<.75&&(e=.75),e>3&&(e=3),e}function RC(t,e){let n=JSON.parse(JSON.stringify(t.peaksComp)),s=0,i=0;for(let a of n)s+=a.intensity;s=2*e/s,t.mask2=t.mask.slice();let o=t.mask2.length-1;for(let a=n.length-1;a>=0;a--){for(n[a].intensity=s;o>=0&&!t.mask2[o];)o--;n[a].intensity<.75?(n.splice(a,1),t.mask2[o]=!1):i+=n[a].intensity,o--}i=2*e/i;for(let a=n.length-1;a>=0;a--)n[a].intensity=i;return n}function To(t,e=[]){let n=0,s=0,i;if(e.length>0)for(let 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f=0;f<p.length;f++)Math.abs(p[f].integralData.value)<a&&p.splice(f,1);if(l){let f,y;for(let v=0;v<p.length;v++){p[v]=Qt.compilePattern(p[v],{symRatio:s});let x=p[v];if(x.maskPattern&&x.multiplicity!=="m"&&x.multiplicity!==""){AC(x),f=0,y=0;let h=[];for(let D=x.maskPattern.length-1;D>=0;D--)if(y+=re(x.peaks[D],m),!x.maskPattern[D]){let S=x.peaks.splice(D,1)[0];h.push({x:S.x,y:S.intensity,width:S.width}),x.mask.splice(D,1),x.mask2.splice(D,1),x.maskPattern.splice(D,1),x.nbPeaks--,f+=re(S,m)}if(h.length>0){f=fx.integralData.value/y,x.integralData.value-=f;let D=[];for(let O=h.length-1;O>=0;O--)D.push(h[O]);u.integrationSum=Math.abs(f);let S=Ot(t,D,u);for(let O of S)p.push(O)}}}Xo(p,i)}if(p.sort((f,y)=>y.delta-f.delta),a)for(let f=p.length-1;f>=0;f--)Math.abs(p[f].integralData.value)<a&&p.splice(f,1);let d=[];for(let f=0;f<p.length;f++){let 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v=re(y,a);d+=y.xv,f+=v}u.delta=d/f,o==="sum"?p.value=FC(t,{from:p.from,to:p.to}):p.value=f}return i>0&&Xo(c,i),c}function re(t,e){return Math.abs(t.intensityt.width/e1.57)}function Xo(t,e){let n=0,s=0;for(let i of t)s+=Math.abs(Math.round(i.integralData.value));if(s!==e){n=e/s;for(let i of t)i.integralData.value=n}}function q3(t,e){let{from:n,to:s}=e.peakPicking,{fromIndex:i,toIndex:o}=wC(t.x,{from:n,to:s});if(o-i<7)return e.logger?.info("Too small window for accurate multiplicity determination"),[{from:t.x[i],to:t.x[o],signals:[{delta:IC(t,{from:i,to:o}).x,multiplicity:"",js:[]}]}];let a=Ao(t,e.peakPicking);return a=Ni(a,e.impurities),qo(t,a,e.ranges)}import{optimizePeaks as TC}from"ml-gsd";function _3(t,e,n){let{frequency:s}=n,i=kt(e,{frequency:s}),o=TC(t,i,n);return $t(o,{frequency:s,output:o})}import{levenbergMarquardt as kC}from"ml-levenberg-marquardt";import EC from"ml-regression-base";import{xyCheck as zC}from"ml-spectra-processing";var 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alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.24,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.235,to:1.2449999999999999}],nucleus:"1H",solvent:"D\u2082O"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.8,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.795,to:3.8049999999999997}],nucleus:"1H",solvent:"D\u2082O"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.17,assignment:"CH\u2083"}],integration:6,from:1.1475,to:1.1925},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.56,assignment:"CH\u2082"}],integration:4,from:3.52875,to:3.59125}],nucleus:"1H",solvent:"D\u2082O"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.67,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.645,to:3.695},{signals:[{js:[],delta:3.61,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.585,to:3.635},{signals:[{js:[],delta:3.37,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.365,to:3.375}],nucleus:"1H",solvent:"D\u2082O"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.92,multiplicity:"s",assignment:"CH"}],integration:1,from:7.915,to:7.925},{signals:[{js:[],delta:3.01,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.005,to:3.0149999999999997},{signals:[{js:[],delta:2.85,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.845,to:2.855}],nucleus:"1H",solvent:"D\u2082O"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.75,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.745,to:3.755}],nucleus:"1H",solvent:"D\u2082O"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.37,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.365,to:3.375},{signals:[{js:[],delta:3.6,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.595,to:3.605}],nucleus:"1H",solvent:"D\u2082O"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.82,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.815,to:.825}],nucleus:"1H",solvent:"D\u2082O"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.17,assignment:"CH\u2083"}],integration:3,from:1.1475,to:1.1925},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.65,assignment:"CH\u2082"}],integration:2,from:3.61875,to:3.68125}],nucleus:"1H",solvent:"D\u2082O"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:2.07,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:2.065,to:2.0749999999999997},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.14,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.10875,to:4.17125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.24,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.2175,to:1.2625}],nucleus:"1H",solvent:"D\u2082O"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.44,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.4350000000000005,to:5.445}],nucleus:"1H",solvent:"D\u2082O"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.65,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.645,to:3.655}],nucleus:"1H",solvent:"D\u2082O"},{names:["H grease\u1DA0"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{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"},{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"},{names:["hydrogen"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{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"},{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"},{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"},{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"},{names:["n-pentane"],smiles:"CCCCC",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{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"},{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"},{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"},{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"},{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"},{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"},{names:["silicone grease"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{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"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{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"}];import{linearSumAssignment as Qo}from"linear-sum-assignment";import{Matrix as yu}from"ml-matrix";import{gaussianFct as hu}from"ml-peak-shape-generator";import{xFindClosestIndex as $o,xMaxValue as Hu}from"ml-spectra-processing";var{stringify:fu,parse:du}=JSON;function on(t){return du(fu(t))}function ta(t,e,n={}){let s=on(t).sort((l,r)=>l.x-r.x),i=s.map(l=>l.x),{markSolventPeaks:o=!1,solventZoneExtension:a=1.2}=n;for(let l of e){let r=l.peaks?l.peaks:Du(l);r.sort((b,P)=>b.x-P.x);let m=$o(i,r[r.length-1].x+a),c=$o(i,r[0].x-a),g=s.filter((b,P)=>P>=c&&P<=m),C=[],u=[],p=[];for(let b of g){let{peaks:P,delta:M}=Ko(b,l,r),N=Ou(P,g),R=0,F=0,j=0;for(let w=0;w<N.length;w++)F+=Math.abs(P[w].y-N[w].y),R+=Math.abs(P[w].x-N[w].x);N.length===0?(R=Number.MAX_SAFE_INTEGER,F=Number.MAX_SAFE_INTEGER,j=Number.MAX_SAFE_INTEGER):j=hu(Math.abs(l.delta-M),.5),C.push(F),u.push(R),p.push(j)}let[d,f,y]=[C,u,p].map(b=>{let P=Hu(b);return P===0?1:P}),v=-1,x=Number.MAX_SAFE_INTEGER,h=[];for(let b=0;b<u.length;b++){let P=(C[b]/d+u[b]/f+1-p[b]/y)/3;h.push(P),x>P&&(v=b,x=P)}if(x<0\|\|v<0)return s;let{peaks:D}=Ko(g[v],l,r),S=na(D,g),{rowAssignments:O,gain:H}=Qo(S,{maximaze:!1});if(H<0)return s;if(o)for(let b of O)s[b+c].kind="solvent";else{O.sort((b,P)=>P-b);for(let b of O)s.splice(b+c,1)}}return s}function Du(t,e={}){let n=gt([t]),s=J(n),{frequency:i=400,maxClusterSize:o=8}=e;return s.clusters=G(s,{frequency:i,maxClusterSize:o}),V(s).filter(l=>l.x<1e3)}function Ko(t,e,n){let s=JSON.parse(JSON.stringify(n)),i=t.x-e.delta;n.length>1&&n.length%2===0&&(i+=n[0].x);let o=s.reduce((l,r)=>r.y>l?r.y:l,s[0].y),a=0;for(let l of s)l.x+=i,l.y/=o,a+=l.x;return{peaks:s,delta:a/s.length}}function Ou(t,e){let n=na(t,e),{rowAssignments:s,gain:i}=Qo(n,{maximaze:!1});if(i===-1)return[];let o=[],a=Number.MIN_SAFE_INTEGER;for(let l of s)a<e[l].y&&(a=e[l].y),o.push({...e[l]});return o.forEach((l,r,m)=>m[r].y/=a),o}function na(t,e){let n=e.length,s=t.length,i=new yu(s,n);for(let o=0;o<s;o++)for(let a=0;a<n;a++)i.set(o,a,Math.abs(t[o].x-e[a].x));return i}import{v4 as xu}from"@lukeed/uuid";function $h(t,e,n={}){let{frequency:s=400}=n,i=Lt(on(t)),o=[];for(let r of i){let m=r.id;for(let c of r.signals\|\|[]){let g=c.id;for(let C of c.peaks\|\|[])o.push({...C,rangeID:m,signalID:g})}}let a=ta(o,e,{markSolventPeaks:!0}),l=bu(a);for(let r of i)if(r.signals)for(let m of r.signals){if(!l.includes(m.id))continue;let c=[],g=[];for(let f of a)if(f.signalID===m.id){let{signalID:y,rangeID:v,...x}=f;f.kind==="solvent"?g.push(x):c.push(x)}let C=c.length>0?Ot({x:[],y:[]},c,{integralType:"peak",frequency:s}):[];g.sort((f,y)=>f.x-y.x);let u=g[0].x,p=g[g.length-1].x,d=Ot({x:[],y:[]},g,{integralType:"peak",frequencyCluster:(p-u)s,frequency:s});r.signals=[...ea(C),...ea(d),...r.signals.filter(f=>f.id!==m.id)]}return i}function bu(t){let e=new Set;for(let n of t)n.kind==="solvent"&&e.add(n.signalID);return Array.from(e)}function ea(t){let e=[];for(let n of t){let s={id:xu(),delta:n.delta,kind:n.kind\|\|"signal",multiplicity:n.multiplicity,integration:n.integralData.value};s.peaks=n.peaks.map(i=>{let o={y:i.intensity,...i};return delete o.intensity,o}),s.js=n.nmrJs\|\|[],e.push(s)}return e}import{WrapperMatrix2D as Nu}from"ml-matrix";import{xBoxPlot as sa}from"ml-spectra-processing";import{color as vu}from"d3-color";import{interpolateRgbBasis as Su}from"d3-interpolate";import{xMinMaxValues as Pu}from"ml-spectra-processing";function an(t,e){let{minMax:n=Pu(t),colors:s=["blue","cyan","yellow","red"]}=e,{min:i,max:o}=n,a=1/(o-i),l=new Array(t.length),r=Su(s);for(let m=0;m<t.length;m++)l[m]=vu(r((t[m]-i)a))?.formatHex();return l}function lH(t,e={}){let n=new Nu(t),s=Mu(n),i=Object.keys(s);for(let o=1;o<n.columns;o++){let a=sa(n.getColumn(o));for(let l of i)s[l][o]=a[l]}return{...s,color:an(n.standardDeviation("column"),e)}}function Mu(t){let e=sa(t.getColumn(0)),n={},s=Object.keys(e);for(let i of s)if(!n[i]){let o=new Float64Array(t.columns);o[0]=e[i],n[i]=o}return n}import{xCorrelation as ju}from"ml-spectra-processing";function gH(t,e,n={}){if(e<0\|\|e>t.length-1)throw new RangeError("Index should lie in the [0, nbColumns - 1]");let s=t.length,i=t[0].length,o=new Float64Array(s),a=new Float64Array(s),l=new Float64Array(i);for(let m=0;m<s;m++)o[m]=t[m][e];let r={min:Number.MAX_SAFE_INTEGER,max:Number.MIN_SAFE_INTEGER};for(let m=0;m<i;m++){for(let g=0;g<s;g++)a[g]=t[g][m];let c=ju(o,a);c<r.min&&(r.min=c),c>r.max&&(r.max=c),l[m]=c}return{y:l,color:an(l,{minMax:r,...n})}}function ln(t){return B.find(e=>{let{label:n,value:s,names:i}=e;return[n,s,...i].includes(t.replace(/\./,""))})}function ia(t,e=[]){let n=ln(t);return n&&!e.includes(n.label)&&!e.includes(n.value)&&!n.names.some(s=>e.includes(s))}function HH(t,e=[]){if(t===void 0\|\|t.length===0)return!1;let n=Jt(t);return n.join("").length===t.length&&n.every(i=>ia(i,e))}function xH(t){let e=ln(t);if(!e)throw new Error(`multiplet ${t} is not supported`);let{value:n,label:s}=e;return t===s?n:s}import{v4 as Ru}from"@lukeed/uuid";import{gsd as Fu}from"ml-gsd";import{createFromToArray as Au,zonesNormalize as oa}from"ml-spectra-processing";function NH(t,e={}){let{widthFactor:n=20,nbZones:s=5,padding:i=.05,tolerance:o=.01,minWidth:a=.02}=e,l=Fu({x:t.x,y:t.re}),r={from:t.x[0],to:t.x[t.x.length-1]},m=l.map(p=>({from:p.x-np.width,to:p.x+np.width})),c=a(r.to-r.from),g=oa(m),C=oa([r],{exclusions:g}).filter(p=>p.to-p.from>c).map(p=>{let d=(p.from+p.to)/2,f=p.to-p.from;return{...p,middle:d,length:f}});return wu(t.x,C,{nbZones:s,padding:i,tolerance:o}).map(p=>({from:p.from,to:p.to,id:Ru()}))}function wu(t,e,n){let{nbZones:s,padding:i,tolerance:o}=n,a=t[0],l=t[t.length-1],r=l-a,m=a+ri,c=l-ri,g=Au({from:m,to:c,length:s}),C=[];for(let u of g)Iu(C,e,u,{targetRange:or});return C}function Iu(t,e,n,s){let{targetRange:i}=s,o=n-i,a=n+i,l=[];for(let m of e)m.to<o\|\|m.from>a\|\|l.push(m);if(l.length===0)return;l.sort((m,c)=>c.length-m.length);let r=l[0];t.includes(r)\|\|t.push(r)}export{mt as DatumKind,X as Filters,xt as Filters1D,si as Filters2D,Si as FiltersManager,B as MultiplicityPatterns,pi as RangeUtilities,$9 as SignalKinds,Nt as SignalKindsToInclude,ae as XYAutoPeaksPickingWindowSizeError,L as apodization,mn as apodizationFilter,Fh as carbonImpurities,Mt as checkIntegralKind,ia as checkMultiplet,HH as checkMultiplicity,Ft as couplingACSPatterns,yt as couplingPatterns,bs as fftDirectDimension,Ms as fftIndirectDimension,ln as findMultiplet,U5 as get13CAssignments,Rt as get1DErrorFactor,X5 as get1HAssignments,yi as get2DErrorFactor,E2 as getAssignments,NH as getBaselineZones,jh as getDatabase,te as getFrequency,Wn as getPeakDelta,lt as getShiftX,Pi as impurities,Mo as isEmptyMolecule,Gy as isMolfileNotEmpty,ci as isRangeExists,Hi as isZoneExists,ii as mapIntegrals,li as mapPeaks,gi as mapRanges,Di as mapZones,$h as markSolventPeaks,lH as matrixToBoxPlot,gH as matrixToStocsy,g3 as normalizeNucleus,zy as optimizeSignals,wf as peakToXY,Ni as peaksFilterImpurities,ji as peaksToXY,Z as predict,y5 as predictSpectra,wh as protonImpurities,zt as rangeFromSignal,V2 as rangesToACS,ay as rangesToXY,l3 as resurrect,Ho as signalJoinCouplings,At as signalMultiplicityPattern,Li as signals2DToZ,_y as signalsToFID,Ii as signalsToRanges,Wt as signalsToXY,Ui as simulate1D,ta as solventSuppression,Jt as splitPatterns,xH as translateMultiplet,oi as updateIntegralsRelativeValues,di as updateRanges,fi as updateRangesRelativeValues,Ae as xBackwardLinearPrediction,Ue as xForwardLinearPrediction,Ao as xyAutoPeaksPicking,q3 as xyAutoRangesPicking,G3 as xyCalculateT1,th as xyKineticFirstOrder,_3 as xyPeaksOptimization,Ws as xyzAutoPhaseCorrection,Bo as xyzAutoSignalsPicking,ah as xyzAutoZonesPicking,Ph as xyzJResAnalyzer,Tn as xyzPhaseCorrection};