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.cjs CHANGED Viewed

	@@ -1 +1 @@
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le={};I(le,{DOMAIN_UPDATE_RULES:()=>em,apply:()=>sm,id:()=>xi,isApplicable:()=>bi,name:()=>nm,reduce:()=>im});var Dt=require("ml-spectra-processing");var xi="blpDimension2",nm="Backward-LP Dimension 2",em={updateXDomain:!0,updateYDomain:!0};function sm(t,e={}){if(!bi(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===xi);p&&(p.value={nbCoefficients:g,nbPoints:C,nbInputs:u});let d=C<0?-1C:0,f=(0,Dt.matrixCreateEmpty)({nbRows:l+d,nbColumns:r}),y=(0,Dt.matrixCreateEmpty)({nbRows:l+d,nbColumns:r});for(let D=0;D<r;D++){let{re:S,im:O}=ft({re:q(o,D),im:q(a,D)},{nbInputs:u,nbPoints:C,nbCoefficients:g});X(f,S,D),X(y,O,D)}let v=(0,Dt.matrixMinMaxZ)(f),x=(0,Dt.matrixMinMaxZ)(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 bi(t){return!!(t.info.isComplex&&t.info.isFid)}function im(){return{once:!0,reduce:void 0}}var re={};I(re,{DOMAIN_UPDATE_RULES:()=>am,apply:()=>lm,id:()=>Si,isApplicable:()=>Pi,name:()=>om,reduce:()=>rm});function vi(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 Si="digitalFilter2D",om="Digital filter on Dimension 1",am={updateXDomain:!1,updateYDomain:!1};function lm(t,e={}){if(!Pi(t))throw new Error("Digital filter on dimension 1 is not applicable on this 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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}]}},Je=Nc;L.sort((t,e)=>t.multiplicity!==null&&e.multiplicity!==null?t.multiplicity-e.multiplicity:Number.MAX_SAFE_INTEGER);var Nt=L.map(t=>t.value),Bt=L.map(t=>t.acs\|\|t.value);var jc=["solvent","h2o","tms"];function Ve(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=Je[i];for(let a of jc){let l=o[a];Mc(t,l,{error:n,remove:s,name:a})}}return t}function Mc(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)}var Ho=require("spectrum-generator");function ho(t,e){return e in t}var{parse:Rc,stringify:Fc}=JSON;function pn(t,e){let{frequency:n,convertTo:s,output:i=Rc(Fc(t))}=e,o=Ac(s,n);for(let a of i)if(a.width=o(a.width),ho(a,"shape")){let l=a.shape;l.fwhm&&(l.fwhm=o(l.fwhm))}return i}function Ac(t,e){switch(t){case"ppm":return n=>n/e;case"hz":return n=>ne;default:throw new Error(`Does not support convert to ${t}`)}}function fn(t,e){return pn(t,{...e,convertTo:"ppm"})}function Ge(t,e){let{frequency:n,nbPoints:s=1024,shape:i}=e;if(!n)throw new Error("frequency is mandatory");let o=fn(t,{frequency:n});return(0,Ho.generateSpectrum)(o,{generator:{...wc(o,e),nbPoints:s,shape:i}})}function wc(t,e){if("to"in e&&"from"in e)return{from:e.from,to:e.to};t.sort((a,l)=>a.x-l.x);let n=t[0],s=t[t.length-1],{from:i=n.x-n.width2/e.frequency,to:o=s.x+s.width2/e.frequency}=e;return{from:i,to:o}}var Do=require("ml-gsd"),Oo=require("ml-peak-shape-generator");function Ic(t,e){let n=(0,Do.addMissingShape)([t])[0],s=(0,Oo.getShape1D)(n.shape).getFactor(),{from:i=n.x-t.widths/e.frequency,to:o=n.x+t.widths/e.frequency}=e;return Ge([t],{...e,from:i,to:o})}var na=require("@lukeed/uuid");var qo=require("openchemlib-utils");var yn=require("@lukeed/uuid"),vo=require("ml-hclust"),So=require("ml-matrix"),$e=require("openchemlib/full");var xo=require("@lukeed/uuid"),{parse:Tc,stringify:kc}=JSON;function dn(t,e={}){let n=e.output\|\|Tc(kc(t));for(let s of n)s.id=(0,xo.v4)();return n}var Ec={h:"1H",c:"13C"};function bo(t){return Object.values(t).map(e=>Ec[e.toLowerCase()])}function zc(t){if(!t.from\|\|!t.to)throw new Error("options from and to are mandatory")}async function jt(t,e){zc(e);let{from:n,to:s,minLength:i=0,maxLength:o,predictions:a,joinDistance:l={H:.05,C:.5},includeDiagonal:r=!1}=e,m=qc(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:(0,yn.v4)(),z:100},P={id:(0,yn.v4)(),x:{},y:{}};for(let R in O){let M=O[R].oclID;b[R]=d[R][M].delta,P[R].delta=d[R][M].delta,P[R].diaIDs=[M],P[R].atoms=d[R][M].atoms}P.peaks=[b],f[H]=P}}r&&Bc(f,{paths:m,signalsByDiaID:d});let y=Object.values(f),v=Wc(y,{joinDistance:l,from:n,to:s});return{nuclei:bo({from:n,to:s}),joinedSignals:y,signals:Xc(y),zones:v}}function qc(t,e){let{fromLabel:n,toLabel:s,minLength:i,maxLength:o}=e,a=t.diaIDs,l=t.moleculeWithH,r=t.distanceMatrix,m=$e.Molecule.getAtomicNoFromLabel(n),c=$e.Molecule.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 Xc(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 dn(e)}function Bc(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 Wc(t,e){if(t.length<1)return[];let{joinDistance:n,from:s,to:i}=e,o=new So.Matrix(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=(0,vo.agnes)(o.to2DArray(),{method:"centroid"}),C=Po([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:(0,yn.v4)(),...Yc(d,{joinDistance:n,from:s,to:i}),signals:d})}return u}function Yc(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 Po(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?Po(t,e):t}async function No(t,e){let{minLength:n=2,maxLength:s=3,joinDistance:i={H:.05,C:.5},includeDiagonal:o=!0}=e;return jt(t,{...e,from:"H",to:"H",minLength:n,maxLength:s,joinDistance:i,includeDiagonal:o})}var wo=require("@lukeed/uuid");var jo=require("@lukeed/uuid");function Lt(t,e={}){let{nucleus:n="1H",frequency:s=400}=e,{tolerance:i=Lc(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+=nt[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 Lc(t){switch(t.toUpperCase()){case"1H":return 1.5;case"13C":return 3;default:return 2}}function _c(t){for(let e of t)if(!e.nbAtoms)throw new Error("nbAtoms is mandatory")}function Ke(t,e={}){_c(t);let{tolerance:n=.05,frequency:s=400}=e,i=t.map(l=>({original:l}));i.forEach(l=>{let r=Lt(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:(0,jo.v4)(),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 Mo(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}: ${a}`)}let o=(await 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To(t,e){let{minLength:n=2,maxLength:s=3,joinDistance:i={H:.05,C:.5}}=e;return jt(t,{...e,from:"H",to:"C",minLength:n,maxLength:s,joinDistance:i})}async function ko(t,e){let{minLength:n=1,maxLength:s=1,joinDistance:i={H:.05,C:.5}}=e;return jt(t,{...e,from:"H",to:"C",minLength:n,maxLength:s,joinDistance:i})}async function Eo(t,e={}){if(t.molecule.getAllAtoms()===0)return{nucleus:"1H",joinedSignals:[],signals:[],ranges:[]};let{predictor:n=Ro,cache:s}=e;return hn(t,n,s)}function Qe(t,e){if(t in e)return!0;let n="hsqc"in e\|\|"hmbc"in e;return t==="C"?n:t==="H"?n\|\|"cosy"in e:!1}var Vc={cosy:{predictor:No,required:["H"],message:"Proton prediction is missing so COSY could not be generated."},hsqc:{predictor:ko,required:["H","C"],message:"Carbon and / or proton prediction is missing so HSQC could not be generated."},hmbc:{predictor:To,required:["H","C"],message:"Carbon and / or proton prediction is missing so HMBC could not be generated."}};async function 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ts(t,e={}){let{from:n=-1,to:s=12,nbPoints:i=512,factor:o=3}=e,{width:a=.02}=e,l=t.reduce((r,{x:m,y:c})=>(r.x.push(m.delta),r.y.push(c.delta),r.z.push(1e6),r),{x:[],y:[],z:[]});return a=Hn(a),(0,Xo.generateSpectrum2D)(Gc(l),{generator:{from:Hn(n),to:Hn(s),nbPoints:Hn(i)},peaks:{width:a,factor:o}})}function Hn(t){return typeof t!="object"?{x:t,y:t}:{...t}}function Gc(t){let e=JSON.parse(JSON.stringify(t));for(let n=0;n<e.x.length;n++)for(let s=n+1;s<e.x.length;s++)e.x[n]===e.x[s]&&e.y[n]===e.y[s]&&(e.z[n]+=e.z[s],e.x.splice(s,1),e.y.splice(s,1),e.z.splice(s,1),s--);return e}var Mt=require("ml-spectra-processing");var Wo=require("ml-matrix");var Dn=require("ml-matrix"),Bo=z(require("ml-simple-clustering"));function et(t){let{couplingConstants:e,connectivity:n}=t,s=Dn.Matrix.checkMatrix(e),i=n?Dn.Matrix.checkMatrix(n):$c(s),{levels:o=new 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Yo=require("ml-sparse-matrix");function Lo(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=ns(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=ns(s,-1,t,t),a=i.clone().add(o).mul(.5),l=o.clone().mul(-1).add(i).mul(-.5),r=ns(n,0,t,t);return{x:a,y:l,z:r,m:o,p:i}}function ns(t,e,n,s){let i=new Yo.SparseMatrix(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 Qc=Lo(2);function _t(t){return t===2?Qc:Lo(t)}var On=.01;function it(t,e={}){let{lineWidth:n=1,maxClusterSize:s=8,frequency:i=400}=e,o=et(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=tg(a,o.couplingConstants,l,o.connectivity,c),y=f.rows,v=new xn.EVD(f),x=v.eigenvectorMatrix,h=v.realEigenvalues,D=new _.SparseMatrix(y,y),S=m.length;g=0;for(let M=0;M<S;M++){let A=_t(l[c[M]]),w=1;for(let E=0;E<M;E++)w=l[c[E]];let F=_.SparseMatrix.eye(w);w=1;for(let E=M+1;E<S;E++)w=l[c[E]];let T=_.SparseMatrix.eye(w),k=F.kroneckerProduct(A.m).kroneckerProduct(T);m[M]>=0?(D.add(k.mul(m[M]+1)),g++):D.add(k.mul(m[M]))}let O=xn.Matrix.zeros(y,y);D.forEachNonZero((M,A,w)=>{if(w>0)for(let F=0;F<x.columns;F++){let T=x.get(A,F);T!==0&&O.set(M,F,O.get(M,F)+T)}return w});let H=O.clone();D.forEachNonZero((M,A,w)=>{if(w<0)for(let F=0;F<x.columns;F++){let T=x.get(A,F);T!==0&&H.set(M,F,H.get(M,F)+T)}return w});let b=x.transpose();O=b.mmul(O);let P=new _.SparseMatrix(O.to2DArray(),{threshold:On});_o(P,On),H=b.mmul(H);let R=new _.SparseMatrix(H.to2DArray(),{threshold:On});R.forEachNonZero((M,A,w)=>w),_o(R,On),R.forEachNonZero((M,A,w)=>{let F=O.get(M,A);F=Math.min(Math.abs(F),Math.abs(w)),F=F,C+=F;let T=h[M]-h[A],k=(0,Zo.default)(u,T,(E,K)=>E-K);k<0?(u.splice(-1-k,0,T),p.splice(-1-k,0,F)):p[k]+=F})}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 _o(t,e){t.forEachNonZero((n,s,i)=>Math.abs(i)<=e?0:i)}function tg(t,e,n,s,i){let o=1;for(let l of i)o=n[l];let a=new _.SparseMatrix(o,o);for(let l=0;l<i.length;l++){let r=i[l],m=_t(n[r]),c=1;for(let d=0;d<l;d++)c=n[i[d]];let g=_.SparseMatrix.eye(c);c=1;for(let d=l+1;d<i.length;d++)c=n[i[d]];let C=_.SparseMatrix.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=_t(n[f]),v=1;for(let S=0;S<d;S++)v=n[i[S]];let x=_.SparseMatrix.eye(v);v=1;for(let S=d+1;S<i.length;S++)v=n[i[S]];let h=_.SparseMatrix.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 es(t,e={}){let{lineWidth:n=1,frequency:s=400,from:i=0,to:o=10,nbPoints:a=1024,shape:l={kind:"gaussian"}}=e,r=et(t),m=n/s,c=it(r,e);return(0,Uo.generateSpectrum)(c,{generator:{from:i,to:o,nbPoints:a},peakOptions:{shape:l,width:m}})}var Vo=require("ml-hclust"),Go=require("ml-matrix");function ot(t,e={}){let n=et(t),{chemicalShifts:s,couplingConstants:i,connectivity:o}=n,{frequency:a=400,maxClusterSize:l=8}=e,r=ng(s,i,a),m=(0,Vo.agnes)(r,{method:"single",isDistanceMatrix:!0}),c=[],g=s.length;ss(m,c,{maxClusterSize:l,force:!1,nSpins:g,connectivity:o});let C=eg(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 ss(t,e,n){let{maxClusterSize:s,force:i,nSpins:o,connectivity:a}=n;if(!i&&t.size<=s)e.push(Jo(t.indices(),o));else for(let l of t.children)if(l.size<=s){let r=Jo(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?ss(l,e,{maxClusterSize:s,force:!0,nSpins:o,connectivity:a}):(r[l.index]=2,e.push(r))}else ss(l,e,{maxClusterSize:s,force:!1,nSpins:o,connectivity:a})}function ng(t,e,n){let s=e.rows,i=e.columns,o=Go.Matrix.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 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c=st(t);c.clusters=ot(c,{frequency:n,maxClusterSize:m});let g=es(c,{frequency:n,from:i,to:o,nbPoints:l,lineWidth:a,maxClusterSize:m,shape:s});return r&&(0,Mt.xIsMonotonic)(g.y)===0&&(g.y=(0,Mt.xRescale)(g.y,{max:r})),g}var is=require("gyromagnetic-ratio");function bn(t,e){let{nucleus:n,frequency:s}=e,i=(0,is.getGyromagneticRatio)(t),o=(0,is.getGyromagneticRatio)(n);if(!o\|\|!i)throw new Error(`${t} or ${n} is not supported`);return si/o}async function ig(t,e={}){let{logger:n,simulation:s={oneD:{},twoD:{}},prediction:i={}}=e,{spectra:o}=await G(t,{logger:n,...i}),a={proton:{from:0,to:14},carbon:{from:0,to:200},nbPoints:65536,frequency:400,lineWidth:1,...s.oneD\|\|{}},l={from:{x:a.proton.from,y:a.carbon.from},to:{x:a.proton.to,y:a.carbon.to},nbPoints:{x:1024,y:1024},...s.twoD\|\|{}};!("frequency"in s)&&n&&n.warn("Frequency is settled to 400 MHz");let{frequency:r=400}=s,m=[];for(let c in o)switch(c){case"carbon":case"proton":{m.push(lg(o[c],{nbPoints:a.nbPoints,lineWidth:a.lineWidth,...a[c],experiment:c,frequency:r}));break}case"cosy":case"hsqc":case"hmbc":{m.push(og(o[c],{...l,experiment:c,frequency:r}));break}default:break}return{spectra:m,molecules:[{molfile:t.toMolfile()}]}}function og(t,e){let{signals:n,zones:s,nuclei:i}=t,{frequency:o,experiment:a}=e,l=ag(i),r=$o(i,o);return{data:{rr:{...ts(n,{...e,width:l,factor:3}),noise:.01}},info:{nucleus:i,originFrequency:r,baseFrequency:r,pulseSequence:a,experiment:"2d"},zones:{values:s}}}function ag(t){return t[0]===t[1]?.02:{x:.02,y:.2133}}function lg(t,e){let{frequency:n=400,experiment:s}=e,{signals:i,nucleus:o}=t,a=$o(o,n),{x:l,y:r}=Zt(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 $o(t,e){return typeof t=="string"?bn(t,{nucleus:"1H",frequency:e}):t[0]===t[1]?`${e},${e}`:`${e},${bn(t[1],{nucleus:t[0],frequency:e})}`}var as=z(require("ml-tree-set"));function Ko(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 Qo(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?rg(t,e):1,d=m/c;return p-d}function rg(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 os(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=Qo(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?mg(s,{predictions:c,partial:n,score:x,maxSolutions:r}):e<i-1&&os({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 mg(t,e){let{score:n,maxSolutions:s,partial:i,predictions:o}=e;t.nSolutions++;let a={assignment:JSON.parse(JSON.stringify(i)),score:n/cg(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 cg(t,e){let n=Object.keys(e).length,s=new Set(t),i=n-s.size;return i>0?2i:1}var ta=(t,e)=>e.score-t.score;async function vn(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 as.default(ta),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=Ko({restrictionByCS:{tolerance:m,useChemicalShiftScore:c,chemicalShiftRestriction:g},useIntegrationRestriction:n,predictions:p,targets:l}),f=Object.keys(d),y=gg(u);C={solutions:new as.default(ta),nSolutions:0};let v=Date.now();os({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 gg(t,e=null){let n=new Array(t);for(let s=0;s<t;s++)n[s]=e;return n}function Cg(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 ug(t){for(let e of t)if(e.integration===void 0)throw new Error("ranges has not integration property")}async function pg(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 G(e,{predictOptions:{H:r}}),c=m.proton?.joinedSignals\|\|[];ug(t),Cg(c);let g={};for(let C of t){let{id:u=(0,na.v4)()}=C;g[u]=JSON.parse(JSON.stringify(C))}return vn({restrictionByCS:s,timeout:l,minScore:i,nbAllowedUnAssigned:a,maxSolutions:o,targets:g,joinedSignals:c,useIntegrationRestriction:!0})}var ea=require("@lukeed/uuid");function fg(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 dg(t){for(let e of t)e.integration===void 0&&(e.integration=0);return t}async function yg(t,e,n={}){let{restrictionByCS:s={},minScore:i=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:l=6e3,predictionOptions:r={}}=n,{spectra:m}=await G(e,{predictOptions:{C:r}}),c=m.carbon?.joinedSignals\|\|[];fg(c);let g=dg(t),C={};for(let u of g){let{id:p=(0,ea.v4)()}=u;C[p]=JSON.parse(JSON.stringify(u))}return vn({restrictionByCS:s,timeout:l,minScore:i,nbAllowedUnAssigned:a,maxSolutions:o,targets:C,joinedSignals:c,useIntegrationRestriction:!1})}var Ha=require("openchemlib-utils");var rs=z(require("ml-tree-set")),ca=require("openchemlib-utils");var sa=require("nmr-correlation");function ia(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=(0,sa.getCorrelationDelta)(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}var aa=require("nmr-correlation");function hg(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 oa=hg;function la(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={},R=t[O]\|\|[];C[O]=P,u[O]=[],g+=R.length;for(let M=0;M<R.length;M++){let A=R[M];A&&A!==""&&(u[O].push(M),P[A]\|\|(P[A]=[]),P[A].push(n[O][M])),A===""&&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=Dg.bind({},o),v=[];for(let O in t)if(O==="C"&&d[O].length>0)v.push(...oa(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 R of O.targetIDs){let M=C[b][R];for(let A of M){let{prediction:w,atomType:F}=y(A);b===F&&(P+=w.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 R=H[P];if(R&&R!==""){x++;let M=n[O][P],A=o[O][M],w=b[R],F=r[O];if(typeof A.delta>"u")h+=1;else{let T=(0,aa.getCorrelationDelta)(w);if(T===void 0)throw new Error("correlation has not delta");let k=Math.abs(A.delta-T);k<F?h+=1:(k=Math.abs(k-F),h+=-.25/Fk+1)}}}}x>0&&(h/=x)}let D=0;if(Og(d)>1){let O={},H=[];for(let P of Object.keys(u))H=H.concat(u[P].map(R=>({index:R,atomType:P})));for(let P=0;P<H.length;P++){let{atomType:R,index:M}=H[P],A=o[R][n[R][M]];for(let w=P+1;w<H.length;w++){let{atomType:F,index:T}=H[w],k=o[F][n[F][T]],K=A.pathLength[k.diaIDIndex]<5,At=t[R][M],wt=t[F][T];if(!At\|\|!wt)continue;let Bn=At>wt?`${wt} ${At}`:`${At} ${wt}`,Ss=Hg({from:{targetID:At,atomType:R},to:{targetID:wt,atomType:F}},a),Ps=K?Ss?1:0:Ss?0:1;O[Bn]=O[Bn]?Math.max(O[Bn],Ps):Ps}}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 Hg(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 Dg(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 Og(t){let e=0;for(let n in t)e+=t[n].length;return e}function ls(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 d of i){let{currentIndex:f,nSources:y}=e[d];if(f>=y-1&&n[d][f]!==null)continue;let v=p[d][f],x=u[d][v];for(let h of x){n[d][f]=h;let D=la(n,{diaIDPeerPossibleAssignment:p,infoByAtomTypes:e,restrictionByCS:o,predictions:c,correlations:g,targets:m});if(D!==0)if(bg(i,e)&&D>=C)xg(s,{predictions:c,partial:n,score:D,maxSolutions:r});else{let S=JSON.parse(JSON.stringify(e));S[d].currentIndex+=1,ls({currentAtomTypes:i,restrictionByCS:o,timeout:a,timeStart:l,maxSolutions:r,targets:m,predictions:c,correlations:g,lowerBoundScore:C,possibleAssignmentMap:u,diaIDPeerPossibleAssignment:p},S,JSON.parse(JSON.stringify(n)),s)}}}}function xg(t,e){let{score:n,maxSolutions:s,partial:i,predictions:o}=e,a={assignment:JSON.parse(JSON.stringify(i)),score:n/vg(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 bg(t,e){let n=!0;for(let s of t){let{currentIndex:i,nSources:o}=e[s];n=n&&i>=o-1}return n}function vg(t,e){let 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 at(t){return"ranges"in t}function ra(t,e){for(let n=0;n<e.length;n++){let s=e[n],i=at(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 ma=(t,e)=>e.score-t.score;function Sg(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 Pg={C:(t,e)=>t.getAllHydrogens(e),H:()=>1};async function ga(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 rs.default(ma),nSolutions:0},d=(0,ca.getConnectivityMatrix)(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 Rg({molecule:n,predictedSignals:b,options:H,atomType:O});Sg(P),y[O]\|\|(y[O]={});let R=0;for(let M of P){let A=M.diaIDs[0],w=M.atoms[0],F=Pg[O](n,w);R+=M.nbAtomsF,y[O][A]={...M,diaIDIndex:w,allHydrogens:M.nbAtomsF,protonsCount:F,pathLength:d[w]}}for(let M in y[O])y[O][M].allHydrogens=100/R;f[O]={nSources:P.length,currentIndex:0,nbAllowedUnAssigned:a[O]\|\|0}}v=ia(v,{restrictionByCS:s,predictions:y,targets:C}),x={};for(let O in v)x[O]=Object.keys(v[O]);let D=jg(p,f,h);p={solutions:new rs.default(ma),nSolutions:0};let S=Date.now();for(let O of D)ls({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 Ng({store:p,spectra:e,diaIDPeerPossibleAssignment:x,targets:C})}function Ng(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]=ra(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(at(b)){let{ranges:P}=b,M=P[O].signals[H];if(M.diaIDs\|\|(M.diaIDs=[]),M.diaIDs.includes(h))continue;M.diaIDs.push(h)}else{let 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n.signals)i.integration?i.integration=n.integration/s:i.integration=n.integration}return t.ranges}function fa(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 ya(t,e={}){let{tolerance:n={C:.25,H:.05}}=e,s=pa(t),{values:i}=(0,da.buildCorrelationData)(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=fa(a,i)}return{targets:o,correlations:i}}function wg(t,e=[]){let n=Ig(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 ha=wg;function Ig(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 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va=require("is-any-array"),B=z(require("numeral"));var xa=require("ml-spectra-processing");function Da(t,e){let n=t.reduce((s,i)=>{if(isNaN(nt[i]))throw new Error(`pattern ${i} is not in ${Object.keys(nt).join(" ")}`);return s+nt[i]},0);if(!Nt[n])throw new Error(`The joined pattern from ${t.join(",")} doesn't exist`);return e?.acsFormat?Bt[n]:Nt[n]}var cs=(t,e)=>t.localeCompare(e),kg=(t,e)=>cs(t.diaIDs.sort(cs).join(" "),e.diaIDs.sort(cs).join(" ")),ba=(t,e,n)=>Math.abs(t.coupling-e.coupling)<n,Eg=(t,e,n)=>kg(t,e)===0&&ba(t,e,n);function gs(t,e={}){let{tolerance:n=.05,ignoreDiaIDs:s=!1,acsFormat:i=!1}=e;return!t.js\|\|t.js.length<2?t:s?(qg(t),Oa(t,ba,{tolerance:n,acsFormat:i})):(zg(t),Oa(t,Eg,{tolerance:n,acsFormat:i}))}function Oa(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 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aC(t,e){let{from:n,to:s}=eC(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}}var za=require("@lukeed/uuid"),qa=require("ml-levenberg-marquardt"),Xa=require("ml-peak-shape-generator"),Ba=require("ml-spectra-processing");var Fa=z(require("ml-direct"));function Aa(t,e,n){let{minValues:s,maxValues:i,directOptions:o={}}=n,a=lC(t,e),l=(0,Fa.default)(a,s,i,o),{optima:r}=l;return{error:l.minFunctionValue,iterations:l.iterations,parameterValues:r[0]}}function lC(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}}var Ia=require("ml-peak-shape-generator"),Ta=require("ml-spectra-processing");var Ut={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 Ft(t,e){let{frequency:n,maxClusterSize:s=1}=e,i=Rt(t),o=st(i);o.clusters=ot(o,{frequency:n,maxClusterSize:s});let a=it(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 wa=["init","min","max","gradientDifference"];function ka(t,e,n,s){let i=0,o=[],{shape:a={kind:"gaussian"},baseline:l=n.min,lineWidth:r=1,frequency:m}=s,c=rC({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=(0,Ia.getShape1D)(C),p=["delta","intensity",...u.getParameters()],d={min:[],max:[],init:[],gradientDifference:[]};for(let h of p)for(let D of wa)d[D].push(mC({signal:g,frequency:m,parameter:h,property:D,minMaxY:n,shapeFct:u}));for(let h of g.js\|\|[])for(let D of wa){let S="coupling",O=s?.parameters?.[S]?.[D];if(O)if(typeof O=="number")d[D].push(Jt(O,S,D,n,m,s.baseline));else{let b=O({jCoupling:h});d[D].push(Jt(b,S,D,n,m,s.baseline))}if(!Ut[S])throw new Error(`No default parameter for ${S}`);let H=Ut[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 rC(t){let{signals:e,data:n,frequency:s,shiftValue:i,range:o}=t,a=l=>{let r=Ft([l],{frequency:s,maxClusterSize:1}),m=r.reduce((g,C)=>C.y>g.y?C:g,r[0]),{y:c}=(0,Ta.xyFindClosestPoint)(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 mC(t){let{signal:e,frequency:n,parameter:s,property:i,minMaxY:o,shapeFct:a}=t,l=e?.parameters?.[s]?.[i];if(l)return Jt(l,s,i,o,n,t.baseline);let r=t?.parameters?.[s]?.[i];if(r){if(typeof r=="number")return Jt(r,s,i,o,n,t.baseline);{let c=r(e);return Jt(c,s,i,o,n,t.baseline)}}if(!Ut[s])throw new Error(`No default parameter for ${s}`);let m=Ut[s][i];return m({signal:e,shape:a})}function Jt(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 cC={maxClusterSize:1};function Ea(t,e){let n={...cC,...e};return function(i){let o=[];for(let a of t){let l=i[a.fromIndex],r=i[a.fromIndex+1];for(let 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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=Ea(r,i),{kind:v,options:x}=s,[h,D]=v==="direct"?[Aa,CC]:[qa.levenbergMarquardt,gC],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,R=b.signal.js.map((T,k)=>(T.coupling=O[P+k],T)),M=O[b.fromIndex],A=Ft([{delta:M,js:R}],i),w=O[b.fromIndex+1]l.range+m,F=[];for(let{x:T,y:k}of A){let E={id:(0,za.v4)(),x:T,y:wk,width:0,shape:{...b.shape}};for(let K=2;K<b.parameters.length;K++)E.shape[b.parameters[K]]=O[b.fromIndex+K];E.shape.fwhm=i.frequency,E.width=(0,Xa.getShape1D)(E.shape).fwhmToWidth(E.shape.fwhm),F.push(E)}H.push({delta:M,js:R,shape:{...F[0].shape},intensity:w,peaks:F})}return H}var Wa=require("ml-spectra-processing");var pC=Math.PI2;function fC(t,e){let{lb:n=1,from:s=0,to:i=10,nbPoints:o=1024,frequency:a=400,maxClusterSize:l=8}=e,r=st(t);r.clusters=ot(r,{frequency:a,maxClusterSize:l});let m=it(r,{frequency:a}),c=new Float64Array(o),g=new Float64Array(o),C=Math.abs(i-s),u=o/(Ca),p=(0,Wa.xSequentialFillFromTo)({size:o,from:0,to:u});for(let y of m){let{x:v,y:x}=y,h=vapC;for(let D=0;D<o;D++)c[D]+=xMath.cos(hp[D]),g[D]+=xMath.sin(hp[D])}let{windowData:d,...f}=U({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 Cs(t){return t.getAllAtoms()<1}var Ya=require("openchemlib/full");function dC(t){return t?.match(/V[23]0/)?!Cs(Ya.Molecule.fromMolfile(t)):!1}var jn=[];for(let{label:t,value:e,names:n}of L)jn.push(t,e,...n);jn=jn.sort((t,e)=>e.length-t.length);function Vt(t){if(t=t.replace(/broad/g,""),t=t.replace(/br\.?/g,""),/^\s$/.exec(t))return[];let e=new RegExp(jn.join("\|"),"g"),n=t.match(e);return n?n.map(s=>s.trim()):[t]}function Mn(t){let e=/ (?<before>[^(]?) $ (?<inside>.?) $ (?<after>.?) /.exec(t);return e?e.groups:{before:t,inside:"",after:""}}function Rn(t,e={}){let{nucleus:n,frequency:s,logger:i}=e,o=Mn(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=Vt(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,...Lt(g,{nucleus:n,frequency:s})}),isNaN(C.from)\|\|isNaN(C.to)){i.error(`A range could not be parsed: ${t}`);return}return C}function yC(t,e={}){let{logger:n}=e,s={info:{dimension:1},ranges:[],acsString:t,normalized:t.replace(/\.\s$/,"").replace(/[\r\n\t]/g," ").replace(/[;:]/g,",").replace(/\}/g,")").replace(/\{/g,"(").replace(/[\u2011\u2012\u2013\u2014\u2015\u2212]/g,"-")};return DC(s),hC(s,e),n?.info(`Found: ${s.ranges.length} ranges`),s}function hC(t,e={}){let{logger:n}=e;for(let s of t.parts)if(s.toLowerCase().includes("nmr"))HC(t,s);else{t.info.frequency\|\|(t.info.frequency=400,n?.warn("Frequency not defined, assuming 400 MHz")),t.info.nucleus\|\|(t.info.nucleus="1H",n?.warn("Nucleus not defined, assuming 1H"));let i=Rn(s,{...t.info,logger:n});i&&t.ranges.push(i)}}function HC(t,e){let n=Mn(e),s=n.before.replace(/[ -]nmr[ -]/i,"").replace(/[ -]/g,"");if(/^[0-9]+[A-Z][a-z]?$/.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$1")),n.inside){let i=n.inside.split(/[,]/),o=i.filter(l=>/[0-9]{2}/.exec(l));if(o.length){let l=o[0].replace(/[^0-9]/g,"");l.length>1&&(t.info.frequency=Number(l))}let a=i.filter(l=>!l.match(/[0-9]{2}/));a.length&&(t.info.solvent=a[0])}}function DC(t){let e=[],n=0;for(let a=0;a<t.normalized.length;a++)",;)".includes(t.normalized[a])&&(e.push(t.normalized.slice(n,a+1)),n=a+1);e.push(t.normalized.slice(n));let s=[],i="",o=0;for(let a of e)i+=a,o+=(a.match(/$/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(/ [,;]+$/,"").replace(/ +/g," ").trim();t.parts=s}var us=require("gyromagnetic-ratio");function OC(t){if(us.gyromagneticRatio[t])return t;if(t.toLowerCase()==="proton")return"1H";let e=t.replace(/[^0-9]/g,"");if(!e)return t;for(let n in us.gyromagneticRatio)if(n.includes(e))return n;return t}var lt=require("ml-gsd"),_a=require("ml-signal-processing"),$=require("ml-spectra-processing");function Fn(t,e){return pn(t,{...e,convertTo:"hz"})}function ds(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 An({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 R=(0,_a.savitzkyGolay)(t,{windowSize:D,polynomial:S,derivative:2});H=(0,$.xMaxAbsoluteValue)(R.data.y)}O=(0,$.xyExtract)(t,{zones:[{from:n,to:s}]})}else O=t;let b=bC(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 fs(O,P);case"negative":return La(O,b,P);case"both":return[...fs(O,P),...La(O,b,P)];default:throw Error(`Unknown distribution ${v}`)}}function La(t,e,n){return n.noiseLevel=e.negative,n.maxCriteria=!1,fs(t,n)}function fs(t,e){let{shape:n,maxAbsDdY:s,frequency:i,broadWidth:o,optimize:a,maxCriteria:l,factorLimits:r,sgOptions:m,minMaxRatio:c,broadRatio:g,noiseLevel:C,smoothY:u,optimization:p,realTopDetection:d}=e,f=(0,lt.gsd)(t,{sgOptions:m,maxCriteria:l,minMaxRatio:c,noiseLevel:C,smoothY:u,realTopDetection:d}),y=(0,lt.setShape)(f,{output:f,shape:n}),v=o?(0,lt.joinBroadPeaks)(y,{shape:n,broadWidth:o,optimization:p,broadRatio:xC(f,{maxAbsDdY:s,broadRatio:g})}).map(ps):y.map(ps);return Fn(a?(0,lt.optimizePeaks)(t,v,{shape:n,factorLimits:r,optimization:p}).map(ps):v,{frequency:i})}function xC(t,e={}){let{maxAbsDdY:n,broadRatio:s=.0025}=e;if(n&&t.length>0){let i=(0,$.xMaxAbsoluteValue)(t.map(o=>o.ddY));return sn/i}return s}function bC(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?(0,$.xNoiseSanPlot)(t,{factorStd:i}):o((0,$.xAbsoluteMedian)(t)i)}function ps(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 An=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}};var Tn=require("ml-spectra-processing");var Hs=require("@lukeed/uuid"),Ka=require("ml-spectra-processing");var Za=require("@lukeed/uuid");function Ua(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=(0,Za.v4)(),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 wn=["s","d","t","q","quint","h","sept","o","n"],vC=2.5,SC=1,PC={jAxis:"x",intensity:"intensity"};function NC(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 In={compilePattern:(t,e={})=>{let{jAxisKey:n=PC,symRatio:s=2.5}=e,i=wC(t,{...e,symRatio:s,maxError:vC,iteration:1,jAxisKey:n});if(i.multiplicity="m",i.asymmetric=!0,NC(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=IC(i,c),C=!1;if(g.length===1&&c===0)C=!0;else if(g.length<=1)continue;let u=AC(g);a=2c;let p=null,d=1;for(;!C&&(p=FC(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=RC(m);C=!0;for(let h=0;h<x.length;h++)x[h].intensity!==p[h]&&(C=!1)}C&&jC(i,m)}}for(let o of i.peaksComp)o.x/=i.observe,o.width=i.observe;return i}};function jC(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=MC(t,e),t.pattern=t.multiplicity}function MC(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:wn[i]}),s+=wn[i],i=1);let a=e.length-1;o.push({coupling:Math.abs(e[a]),multiplicity:wn[i]}),s+=wn[i],t.nmrJs=o}else s="s",Math.abs(t.startX-t.stopX)t.observe>16&&(s="br s");return s}function RC(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 FC(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 AC(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 wC(t,e){let n=ys(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=ys(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 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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=Va(C,p),isNaN(y)))return a.symRank=0,a;x=Ja(Math.abs(y-v[0]/v[1]))}for(let H=u-1;H>=0;H--)p[H]===!1&&C.splice(H,1);if(y=Va(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 ys(a,{...e,maxError:SC,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 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$a=(t,e,n)=>({id:(0,Hs.v4)(),delta:NaN,nbPeaks:1,kind:"signal",startX:t.x-t.width/e,stopX:t.x+t.width/e,observe:e,nucleus:n,integralData:{from:t.x-t.width3/e,to:t.x+t.width3/e,value:0},peaks:[{x:t.x,intensity:t.y,width:t.width}]});function Qa(t,e,n={}){let{symRatio:s=1.5,integrationSum:i=100,joinOverlapRanges:o=!0,clean:a=.4,compile:l=!0,integralType:r="sum",frequency:m=400,frequencyCluster:c=16,keepPeaks:g=!1,nucleus:C="1H"}=n,u={integrationSum:i,integralType:r,frequencyCluster:c,frequency:m,nucleus:C};if(e.length===0)return[];t.x[0]>t.x[1]&&(t.x=t.x.reverse(),t.y=t.y.reverse());let p=Gt(t,e,u);if(a)for(let 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]=In.compilePattern(p[v],{symRatio:s});let x=p[v];if(x.maskPattern&&x.multiplicity!=="m"&&x.multiplicity!==""){TC(x),f=0,y=0;let h=[];for(let D=x.maskPattern.length-1;D>=0;D--)if(y+=hs(x.peaks[D],m),!x.maskPattern[D]){let 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ol=require("@lukeed/uuid"),{parse:WC,stringify:YC}=JSON;function En(t,e={}){let{output:n=WC(YC(t))}=e;for(let s of n)"id"in s\|\|(s.id=(0,ol.v4)());return n}var ll=require("ml-levenberg-marquardt"),rl=require("ml-peak-shape-generator"),zn=[-1,-1,-1,0,0,1,1,1],Os=[-1,0,1,-1,1,-1,0,1],LC=[-2,-2,-2,-2,-2,-1,-1,0,0,1,1,2,2,2,2,2],_C=[-2,-1,0,1,2,-2,2,-2,2,-2,2,-2,-1,0,1,2];function ml(t,e){let{nCols:n,absoluteData:s,originalData:i,minX:o,maxX:a,minY:l,maxY:r}=e;for(let m=0;m<t.length;m++){let c=Math.round(t[m].x),g=Math.round(t[m].y),C=c+gn,{index:u,isMax:p}=al(s,{xIndex:c,yIndex:g,nCols:n,shell:1});C=p?u:al(s,{xIndex:c,yIndex:g,nCols:n,shell:2}).index;let d=ZC(i,{nCols:n,index:C,minY:l,maxY:r,minX:o,maxX:a});t[m]=Object.assign(t[m],d)}return t}function al(t,e){let{xIndex:n,yIndex:s,shell:i,nCols:o}=e,a=n+so,[l,r]=i>1?[LC,_C]:[zn,Os],m=!1;for(let c=0;c<l.length;c++){let g=n+l[c],C=s+r[c];if(t[g+Co]>=t[a]){m=!0;let u=g+Co;for(let p=0;p<Os.length;p++){let 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gl(t={}){let{sigma:e=1.4,xLength:n=9,yLength:s=9}=t,i=-40/cl(0,0,e),o=(n-1)/2,a=(s-1)/2,l=new Array(n);for(let r=0;r<n;r++){l[r]=new Array(s);for(let m=0;m<s;m++)l[r][m]=cl(r-o,m-a,e)i}return l}var cl=(t,e,n)=>{let s=-(t2+e2)/2/n2;return-(1/Math.PI/n4)(1+s)Math.exp(s)};function Cl(t,e){let n=Number.NEGATIVE_INFINITY;for(let s=t.length-1;s>=0;s--)Math.abs(t[s].z)>n&&(n=Math.abs(t[s].z));n=e;for(let s=t.length-1;s>=0;s--)Math.abs(t[s].z)<n&&t.splice(s,1);return t}function ul(t){let e=GC(t),n=t.slice(),s;for(let a=n.length-1;a>=0;a--){let l=n[a];if(l.peaks&&l.peaks.length>1&&e[a][1]++,e[a][0]===1){let r=pl(n,e,l,-1,!0);r>=0&&(e[a][1]+=2,e[r][1]+=2)}}for(let a=n.length-1;a>=0;a--){let l=n[a];e[a][0]===0&&(s=VC(n,e,l,!0),e[a][1]+=s)}let i=0;for(let a=n.length-1;a>=0;a--)e[a][0]!==0&&e[a][1]>2&&(i++,i+=JC(n,e,n[a],e[a])),e[a][1]>=2&&e[a][0]===0&&i++;let o=new Array(i);i--;for(let a=n.length-1;a>=0;a--)(e[a][0]!==0&&e[a][1]>2\|\|e[a][0]===0&&e[a][1]>1)&&(o[i--]=n[a]);return o}function JC(t,e,n,s){let i=pl(t,e,n,-s[0],!0),o=0,a,l=null;i<0&&(a={x:{nucleus:n.x.nucleus,resolution:n.x.resolution,delta:n.y.delta},y:{nucleus:n.y.nucleus,resolution:n.y.resolution,delta:n.x.delta},peaks:[{x:n.y.delta,y:n.x.delta,z:1}]},t.push(a),l=[-s[0],s[1]],e.push(l),o++);let r,m=!1,c=!1;for(let g=t.length-1;g>=0;g--)r=t[g],e[g][0]===0&&(Math.abs(r.x.delta-n.x.delta)<.05&&(m=!0),Math.abs(r.y.delta-n.y.delta)<.05&&(c=!0));return m\|\|(a={x:{delta:n.y.delta,nucleus:n.x.nucleus,resolution:n.x.resolution},y:{delta:n.x.delta,nucleus:n.y.nucleus,resolution:n.y.resolution},peaks:[{x:n.x.delta,y:n.x.delta,z:1}]},a.peaks=[{x:n.x.delta,y:n.x.delta,z:1}],t.push(a),l=[0,s[1]],e.push(l),o++),c\|\|(a={x:{delta:n.y.delta,nucleus:n.x.nucleus,resolution:n.x.resolution},y:{delta:n.y.delta,nucleus:n.y.nucleus,resolution:n.y.resolution},peaks:[{x:n.y.delta,y:n.y.delta,z:1}]},t.push(a),l=[0,s[1]],e.push(l),o++),o}function VC(t,e,n,s){let i=0,o=n.x.delta4,a=[],l=[],r;for(let 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re={};I(re,{DOMAIN_UPDATE_RULES:()=>um,apply:()=>pm,id:()=>Si,isApplicable:()=>Pi,name:()=>Cm,reduce:()=>fm});var Dt=require("ml-spectra-processing");var Si="blpDimension2",Cm="Backward-LP Dimension 2",um={updateXDomain:!0,updateYDomain:!0};function pm(t,e={}){if(!Pi(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===Si);p&&(p.value={nbCoefficients:g,nbPoints:C,nbInputs:u});let d=C<0?-1C:0,f=(0,Dt.matrixCreateEmpty)({nbRows:l+d,nbColumns:r}),y=(0,Dt.matrixCreateEmpty)({nbRows:l+d,nbColumns:r});for(let D=0;D<r;D++){let{re:S,im:O}=ft({re:q(o,D),im:q(a,D)},{nbInputs:u,nbPoints:C,nbCoefficients:g});X(f,S,D),X(y,O,D)}let 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Ce(t,e={}){let{re:n,im:s}=t,i=n.length,o=n[0].length,{reverse:a,digitalFilterValue:l=0}=e,r=new ge.Matrix(i,o),m=new ge.Matrix(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?(0,mt.xMultiply)(s[p],-1):s[p]};Object.assign(d,Ri(d,{digitalFilterValue:l})),Object.assign(d,(0,mt.reimFFT)(d,{applyZeroShift:!0}));let f=lMath.PI2;f>0&&Object.assign(d,(0,mt.reimPhaseCorrection)(d,0,-f,{reverse:!0})),u==="pk"&&g!==void 0&&C!==void 0&&Object.assign(d,(0,mt.reimPhaseCorrection)(d,gMath.PI/180,CMath.PI/180,{reverse:!0})),r.setRow(p,d.re),m.setRow(p,d.im)}return{re:r,im:m}}var Q=require("ml-spectra-processing");function Fi(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((0,Q.xSubtract)((0,Q.xMultiply)(m,-1),l)),s.push((0,Q.xSubtract)(r,a)),i.push((0,Q.xAdd)(r,a)),i.push((0,Q.xSubtract)(m,l))}return{re:s,im:i}}var Dm="fftDimension1",Om="FFT Dimension 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n={re:ct.Matrix.checkMatrix(t.re),im:ct.Matrix.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 ct.Matrix(s,i),c=new ct.Matrix(s,i);for(let g=0;g<i;g++){let C={re:n.re.getColumn(g),im:a\|\|o==="notPhaseSensitive"?(0,tt.xMultiply)(n.im.getColumn(g),-1):n.im.getColumn(g)};C.re[0]=.5,C.im[0]=.5;let{re:u,im:p}=wi(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 ct.Matrix(c,i),C=new ct.Matrix(c,i);for(let u=0;u<i;u++){let p=Sm(n[m],{acquisitionScheme:o,index:u,reverse:a});p.re[0]=.5,p.im[0]=.5;let{re:d,im:f}=wi(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 wi(t,e){let{acquisitionScheme:n,phaseCorrection:s={}}=e;t.re[0]=.5,t.im[0]=.5;let i=(0,tt.reimFFT)(t,{applyZeroShift:n!=="SEQ"}),{mode:o,ph0:a,ph1:l}=s;return(o&&o==="mc"\|\|n==="notPhaseSensitive")&&Object.assign(i,{re:(0,tt.reimAbsolute)(i),im:new 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He={};I(He,{DOMAIN_UPDATE_RULES:()=>Em,apply:()=>zm,id:()=>qi,isApplicable:()=>Xi,name:()=>km,reduce:()=>qm});var Ot=require("ml-spectra-processing");var qi="flpDimension2",km="Fordward-LP Dimension 2",Em={updateXDomain:!0,updateYDomain:!0};function zm(t,e={}){if(!Xi(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=yt(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===qi);if(f&&(f.value={nbCoefficients:p,nbPoints:u,nbInputs:d}),Math.abs(u)===0\|\|p===0)return;let y=u<0?-1u:0,v=(0,Ot.matrixCreateEmpty)({nbRows:l+y,nbColumns:r}),x=(0,Ot.matrixCreateEmpty)({nbRows:l+y,nbColumns:r});for(let 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De(t){return{z:t.to2DArray().map(Bi.xEnsureFloat64),maxZ:t.max(),minZ:t.min()}}function bt(t,e){let{applyPhaseCorrection:n,keys:{re:s,im:i}}=e,o=n({re:Oe.default.checkMatrix(t[s]?.z\|\|[[]]),im:Oe.default.checkMatrix(t[i]?.z\|\|[[]])},e),a={};return a[s]={...t[s],...De(o.re)},a[i]={...t[i],...De(o.im)},{...t,...a}}function ln(t,e){an(t);let n=bt(t,{...e,applyPhaseCorrection:Wi,keys:{re:"rr",im:"ir"}});return"ri"in n&&"ii"in n?(xt(n),bt(n,{...e,applyPhaseCorrection:Wi,keys:{re:"ri",im:"ii"}})):n}function Wi(t,e){let n=e.ph0W,s=e.ph1W,i=t.re.rows;for(let o=0;o<i;o++){let{re:a,im:l}=(0,Yi.reimPhaseCorrection)({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 xe(t,e={}){an(t);let n=Li({re:t.rr.z,im:t.ir.z},e),s=ln(t,n);xt(s);let i=Li({re:s.rr.z,im:s.ri.z},{transpose:!0,...e});return{horizontal:n,vertical:i}}function Li(t,e={}){let{absolute:n,phases:s,threshold:i,nonZeros:o}=Wm(t,e),a=_i(n,s,i),{columns:l,rows:r,values:m}=o,c=(0,rn.xMaxIndex)(m),g={x:l[c],y:r[c]};return Xm(a,{pivot:g,absolute:n,phases:s,threshold:i})}function Xm(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=Bm(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 Bm(t){let{pivot:n,absolute:s,phases:i,threshold:o}=t,{rows:a,columns:l}=s,r=new Et.SparseMatrix(a,l,{threshold:0}),m=new Et.SparseMatrix(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=_i(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+fW)<0?f-Math.sign(f)180:f}function Wm(t,e={}){let{re:n,im:s}=t,{transpose:i=!1}=e,o=i?new Z.MatrixTransposeView(new Z.default(n)):new Z.default(n),a=i?new Z.MatrixTransposeView(new Z.default(s)):new Z.default(s),{rows:l,columns:r}=o,m=(0,rn.matrixCreateEmpty)({nbRows:l,nbColumns:r});for(let f=0;f<l;f++)for(let y=0;y<r;y++)m[f][y]=Ym(o.get(f,y),a.get(f,y));let{threshold:c=new Z.WrapperMatrix2D(m).mean()2}=e,g=new Et.SparseMatrix(m,{threshold:c}),C=new Et.SparseMatrix(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 Ym(t,e){return Math.sqrt(tt+ee)}function _i(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)+gW);return(C>=n\|\|C<=-n)&&(l+=1),c}),l}}var Ui=require("ml-spectra-processing");function be(t,e){xt(t);let{quad:n}=e;return n==="imag"?bt(t,{...e,applyPhaseCorrection:Zi,keys:{re:"ir",im:"ii"}}):bt(t,{...e,applyPhaseCorrection:Zi,keys:{re:"rr",im:"ri"}})}function Zi(t,e){let n=e.ph0W,s=e.ph1W,i=t.re.columns;for(let o=0;o<i;o++){let{re:a,im:l}=(0,Ui.reimPhaseCorrection)({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 mn(t,e){let n=t,{horizontal:s,vertical:i}=e;return Ji(s)&&(n=ln(n,s)),Ji(i)&&(n=be(n,i),n=be(n,{...i,quad:"imag"})),n}function Ji(t){return t?t?.ph0!==0\|\|t?.ph1!==0:!1}var 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",shift:7.33},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.73}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.08}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.8},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.64}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.33},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.2},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.2}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.45}]},cd3od:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:3.31}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:4.87}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.99}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.15}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.03}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.33}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.4}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.15},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.2}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.92},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.21},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.4}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.9}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.45}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.78}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.49}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.18},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.49}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.61},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.58},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.35}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.35},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.52}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.31},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.92}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.97},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.99},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.86}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.65}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.66}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.19},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.6}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.01},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.09},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.24}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.12},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.5},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.01}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.59}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.88},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.29}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.9},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.64}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.34}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.34}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.5},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.92}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.53},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.44},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.85}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.1}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.87},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.71}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.32},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.16},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.16}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.05},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.58}]},d2o:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:4.79}],h2o:[],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.08}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.22}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.06}],benzene:[],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.24}],"tert-butyl_methyl_ether":[{proton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zo(t,e){let{minLength:n=2,maxLength:s=3,joinDistance:i={H:.05,C:.5}}=e;return Mt(t,{...e,from:"H",to:"C",minLength:n,maxLength:s,joinDistance:i})}async function qo(t,e){let{minLength:n=1,maxLength:s=1,joinDistance:i={H:.05,C:.5}}=e;return Mt(t,{...e,from:"H",to:"C",minLength:n,maxLength:s,joinDistance:i})}async function Xo(t,e={}){if(t.molecule.getAllAtoms()===0)return{nucleus:"1H",joinedSignals:[],signals:[],ranges:[]};let{predictor:n=wo,cache:s}=e;return hn(t,n,s)}function ts(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 ag={cosy:{predictor:Ro,required:["H"],message:"Proton prediction is missing so COSY could not be generated."},hsqc:{predictor:qo,required:["H","C"],message:"Carbon and / or proton prediction is missing so HSQC could not be generated."},hmbc:{predictor:zo,required:["H","C"],message:"Carbon and / or proton prediction is missing so HMBC could not be generated."}};async function G(t,e={}){let{logger:n,joinDistance:s={H:.05,C:.5},predictOptions:i={H:{},C:{},hsqc:{},hmbc:{},cosy:{}}}=e,o=new Wo.TopicMolecule(t),a=ts("H",i)?await Xo(o,{...i?.H}):void 0,l=ts("C",i)?await Eo(o,i?.C):void 0,r={},m=o.diaIDs,c={};Bo(a,m)&&(c.H=a,"H"in i&&(r.proton=a)),Bo(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}=ag[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 Bo(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}var Yo=require("spectrum-generator");function ns(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=Hn(a),(0,Yo.generateSpectrum2D)(lg(l),{generator:{from:Hn(n),to:Hn(s),nbPoints:Hn(i)},peaks:{width:a,factor:o}})}function Hn(t){return typeof t!="object"?{x:t,y:t}:{...t}}function lg(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}var jt=require("ml-spectra-processing");var _o=require("ml-matrix");var Dn=require("ml-matrix"),Lo=z(require("ml-simple-clustering"));function et(t){let{couplingConstants:e,connectivity:n}=t,s=Dn.Matrix.checkMatrix(e),i=n?Dn.Matrix.checkMatrix(n):rg(s),{levels:o=new 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Zo=require("ml-sparse-matrix");function Uo(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=es(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=es(s,-1,t,t),a=i.clone().add(o).mul(.5),l=o.clone().mul(-1).add(i).mul(-.5),r=es(n,0,t,t);return{x:a,y:l,z:r,m:o,p:i}}function es(t,e,n,s){let i=new Zo.SparseMatrix(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 cg=Uo(2);function _t(t){return t===2?cg:Uo(t)}var On=.01;function it(t,e={}){let{lineWidth:n=1,maxClusterSize:s=8,frequency:i=400}=e,o=et(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=gg(a,o.couplingConstants,l,o.connectivity,c),y=f.rows,v=new xn.EVD(f),x=v.eigenvectorMatrix,h=v.realEigenvalues,D=new _.SparseMatrix(y,y),S=m.length;g=0;for(let j=0;j<S;j++){let A=_t(l[c[j]]),w=1;for(let E=0;E<j;E++)w=l[c[E]];let F=_.SparseMatrix.eye(w);w=1;for(let E=j+1;E<S;E++)w=l[c[E]];let T=_.SparseMatrix.eye(w),k=F.kroneckerProduct(A.m).kroneckerProduct(T);m[j]>=0?(D.add(k.mul(m[j]+1)),g++):D.add(k.mul(m[j]))}let O=xn.Matrix.zeros(y,y);D.forEachNonZero((j,A,w)=>{if(w>0)for(let F=0;F<x.columns;F++){let T=x.get(A,F);T!==0&&O.set(j,F,O.get(j,F)+T)}return w});let H=O.clone();D.forEachNonZero((j,A,w)=>{if(w<0)for(let F=0;F<x.columns;F++){let T=x.get(A,F);T!==0&&H.set(j,F,H.get(j,F)+T)}return w});let b=x.transpose();O=b.mmul(O);let P=new _.SparseMatrix(O.to2DArray(),{threshold:On});Jo(P,On),H=b.mmul(H);let R=new _.SparseMatrix(H.to2DArray(),{threshold:On});R.forEachNonZero((j,A,w)=>w),Jo(R,On),R.forEachNonZero((j,A,w)=>{let F=O.get(j,A);F=Math.min(Math.abs(F),Math.abs(w)),F=F,C+=F;let T=h[j]-h[A],k=(0,Vo.default)(u,T,(E,K)=>E-K);k<0?(u.splice(-1-k,0,T),p.splice(-1-k,0,F)):p[k]+=F})}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 Jo(t,e){t.forEachNonZero((n,s,i)=>Math.abs(i)<=e?0:i)}function gg(t,e,n,s,i){let o=1;for(let l of i)o=n[l];let a=new _.SparseMatrix(o,o);for(let l=0;l<i.length;l++){let r=i[l],m=_t(n[r]),c=1;for(let d=0;d<l;d++)c=n[i[d]];let g=_.SparseMatrix.eye(c);c=1;for(let d=l+1;d<i.length;d++)c=n[i[d]];let C=_.SparseMatrix.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=_t(n[f]),v=1;for(let S=0;S<d;S++)v=n[i[S]];let x=_.SparseMatrix.eye(v);v=1;for(let S=d+1;S<i.length;S++)v=n[i[S]];let h=_.SparseMatrix.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 ss(t,e={}){let{lineWidth:n=1,frequency:s=400,from:i=0,to:o=10,nbPoints:a=1024,shape:l={kind:"gaussian"}}=e,r=et(t),m=n/s,c=it(r,e);return(0,Go.generateSpectrum)(c,{generator:{from:i,to:o,nbPoints:a},peakOptions:{shape:l,width:m}})}var Ko=require("ml-hclust"),Qo=require("ml-matrix");function ot(t,e={}){let n=et(t),{chemicalShifts:s,couplingConstants:i,connectivity:o}=n,{frequency:a=400,maxClusterSize:l=8}=e,r=Cg(s,i,a),m=(0,Ko.agnes)(r,{method:"single",isDistanceMatrix:!0}),c=[],g=s.length;is(m,c,{maxClusterSize:l,force:!1,nSpins:g,connectivity:o});let C=ug(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 is(t,e,n){let{maxClusterSize:s,force:i,nSpins:o,connectivity:a}=n;if(!i&&t.size<=s)e.push($o(t.indices(),o));else for(let l of t.children)if(l.size<=s){let r=$o(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?is(l,e,{maxClusterSize:s,force:!0,nSpins:o,connectivity:a}):(r[l.index]=2,e.push(r))}else is(l,e,{maxClusterSize:s,force:!1,nSpins:o,connectivity:a})}function Cg(t,e,n){let s=e.rows,i=e.columns,o=Qo.Matrix.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 ug(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 $o(t,e){let n=new Int16Array(e);for(let s of t)n[s]=1;return n}function pg(t){for(let e of t){if(!e.js)throw new Error("There is not js");if(!e.atoms)throw new Error("There is not atoms");for(let n of e.js)if(!n.atoms)throw new Error("There is not atoms")}}function Zt(t,e={}){pg(t);let{frequency:n=400,shape:s={kind:"gaussian"},from:i=0,to:o=10,lineWidth:a=1,nbPoints:l=161024,maxValue:r=1e8,maxClusterSize:m=8}=e;if(t.length===0)return{x:(0,jt.xSequentialFillFromTo)({from:i,to:o,size:l}),y:new Float64Array(l)};let c=st(t);c.clusters=ot(c,{frequency:n,maxClusterSize:m});let g=ss(c,{frequency:n,from:i,to:o,nbPoints:l,lineWidth:a,maxClusterSize:m,shape:s});return r&&(0,jt.xIsMonotonic)(g.y)===0&&(g.y=(0,jt.xRescale)(g.y,{max:r})),g}var os=require("gyromagnetic-ratio");function bn(t,e){let{nucleus:n,frequency:s}=e,i=(0,os.getGyromagneticRatio)(t),o=(0,os.getGyromagneticRatio)(n);if(!o\|\|!i)throw new Error(`${t} or ${n} is not supported`);return si/o}async function fg(t,e={}){let{logger:n,simulation:s={oneD:{},twoD:{}},prediction:i={}}=e,{spectra:o}=await G(t,{logger:n,...i}),a={proton:{from:0,to:14},carbon:{from:0,to:200},nbPoints:65536,frequency:400,lineWidth:1,...s.oneD\|\|{}},l={from:{x:a.proton.from,y:a.carbon.from},to:{x:a.proton.to,y:a.carbon.to},nbPoints:{x:1024,y:1024},...s.twoD\|\|{}};!("frequency"in s)&&n&&n.warn("Frequency is settled to 400 MHz");let{frequency:r=400}=s,m=[];for(let c in o)switch(c){case"carbon":case"proton":{m.push(hg(o[c],{nbPoints:a.nbPoints,lineWidth:a.lineWidth,...a[c],experiment:c,frequency:r}));break}case"cosy":case"hsqc":case"hmbc":{m.push(dg(o[c],{...l,experiment:c,frequency:r}));break}default:break}return{spectra:m,molecules:[{molfile:t.toMolfile()}]}}function dg(t,e){let{signals:n,zones:s,nuclei:i}=t,{frequency:o,experiment:a}=e,l=yg(i),r=ta(i,o);return{data:{rr:{...ns(n,{...e,width:l,factor:3}),noise:.01}},info:{nucleus:i,originFrequency:r,baseFrequency:r,pulseSequence:a,experiment:"2d"},zones:{values:s}}}function yg(t){return t[0]===t[1]?.02:{x:.02,y:.2133}}function hg(t,e){let{frequency:n=400,experiment:s}=e,{signals:i,nucleus:o}=t,a=ta(o,n),{x:l,y:r}=Zt(i,{...e,frequency:a});return{data:{x:Array.from(l),re:Array.from(r),im:null},info:{nucleus:t.nucleus,dimension:1,isComplex:!1,originFrequency:a,baseFrequency:a,pulseSequence:"prediction",experiment:s,isFt:!0},ranges:{values:t.ranges}}}function ta(t,e){return typeof t=="string"?bn(t,{nucleus:"1H",frequency:e}):t[0]===t[1]?`${e},${e}`:`${e},${bn(t[1],{nucleus:t[0],frequency:e})}`}var ls=z(require("ml-tree-set"));function na(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 ea(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 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Ut={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 Ft(t,e){let{frequency:n,maxClusterSize:s=1}=e,i=Rt(t),o=st(i);o.clusters=ot(o,{frequency:n,maxClusterSize:s});let a=it(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 ka=["init","min","max","gradientDifference"];function qa(t,e,n,s){let 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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=Xa(r,i),{kind:v,options:x}=s,[h,D]=v==="direct"?[Ta,bC]:[Wa.levenbergMarquardt,xC],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,R=b.signal.js.map((T,k)=>(T.coupling=O[P+k],T)),j=O[b.fromIndex],A=Ft([{delta:j,js:R}],i),w=O[b.fromIndex+1]l.range+m,F=[];for(let{x:T,y:k}of A){let E={id:(0,Ba.v4)(),x:T,y:wk,width:0,shape:{...b.shape}};for(let K=2;K<b.parameters.length;K++)E.shape[b.parameters[K]]=O[b.fromIndex+K];E.shape.fwhm=i.frequency,E.width=(0,Ya.getShape1D)(E.shape).fwhmToWidth(E.shape.fwhm),F.push(E)}H.push({delta:j,js:R,shape:{...F[0].shape},intensity:w,peaks:F})}return H}var _a=require("ml-spectra-processing");var SC=Math.PI2;function PC(t,e){let{lb:n=1,from:s=0,to:i=10,nbPoints:o=1024,frequency:a=400,maxClusterSize:l=8}=e,r=st(t);r.clusters=ot(r,{frequency:a,maxClusterSize:l});let m=it(r,{frequency:a}),c=new Float64Array(o),g=new Float64Array(o),C=Math.abs(i-s),u=o/(Ca),p=(0,_a.xSequentialFillFromTo)({size:o,from:0,to:u});for(let y of m){let{x:v,y:x}=y,h=vaSC;for(let D=0;D<o;D++)c[D]+=xMath.cos(hp[D]),g[D]+=xMath.sin(hp[D])}let{windowData:d,...f}=U({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 us(t){return t.getAllAtoms()<1}var Za=require("openchemlib/full");function NC(t){return t?.match(/V[23]0/)?!us(Za.Molecule.fromMolfile(t)):!1}var Mn=[];for(let{label:t,value:e,names:n}of L)Mn.push(t,e,...n);Mn=Mn.sort((t,e)=>e.length-t.length);function Vt(t){if(t=t.replace(/broad/g,""),t=t.replace(/br\.?/g,""),/^\s$/.exec(t))return[];let e=new RegExp(Mn.join("\|"),"g"),n=t.match(e);return n?n.map(s=>s.trim()):[t]}function jn(t){let e=/ (?<before>[^(]?) $ (?<inside>.?) $ (?<after>.?) /.exec(t);return e?e.groups:{before:t,inside:"",after:""}}function Rn(t,e={}){let{nucleus:n,frequency:s,logger:i}=e,o=jn(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=Vt(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,...Lt(g,{nucleus:n,frequency:s})}),isNaN(C.from)\|\|isNaN(C.to)){i.error(`A range could not be parsed: ${t}`);return}return C}function MC(t,e={}){let{logger:n}=e,s={info:{dimension:1},ranges:[],acsString:t,normalized:t.replace(/\.\s$/,"").replace(/[\r\n\t]/g," ").replace(/[;:]/g,",").replace(/\}/g,")").replace(/\{/g,"(").replace(/[\u2011\u2012\u2013\u2014\u2015\u2212]/g,"-")};return FC(s),jC(s,e),n?.info(`Found: ${s.ranges.length} ranges`),s}function jC(t,e={}){let{logger:n}=e;for(let s of t.parts)if(s.toLowerCase().includes("nmr"))RC(t,s);else{t.info.frequency\|\|(t.info.frequency=400,n?.warn("Frequency not defined, assuming 400 MHz")),t.info.nucleus\|\|(t.info.nucleus="1H",n?.warn("Nucleus not defined, assuming 1H"));let i=Rn(s,{...t.info,logger:n});i&&t.ranges.push(i)}}function RC(t,e){let n=jn(e),s=n.before.replace(/[ -]nmr[ -]/i,"").replace(/[ -]/g,"");if(/^[0-9]+[A-Z][a-z]?$/.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$1")),n.inside){let i=n.inside.split(/[,]/),o=i.filter(l=>/[0-9]{2}/.exec(l));if(o.length){let l=o[0].replace(/[^0-9]/g,"");l.length>1&&(t.info.frequency=Number(l))}let a=i.filter(l=>!l.match(/[0-9]{2}/));a.length&&(t.info.solvent=a[0])}}function FC(t){let e=[],n=0;for(let a=0;a<t.normalized.length;a++)",;)".includes(t.normalized[a])&&(e.push(t.normalized.slice(n,a+1)),n=a+1);e.push(t.normalized.slice(n));let s=[],i="",o=0;for(let a of e)i+=a,o+=(a.match(/$/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(/ [,;]+$/,"").replace(/ +/g," ").trim();t.parts=s}var ps=require("gyromagnetic-ratio");function AC(t){if(ps.gyromagneticRatio[t])return t;if(t.toLowerCase()==="proton")return"1H";let e=t.replace(/[^0-9]/g,"");if(!e)return t;for(let n in ps.gyromagneticRatio)if(n.includes(e))return n;return t}var lt=require("ml-gsd"),Ja=require("ml-signal-processing"),$=require("ml-spectra-processing");function Fn(t,e){return pn(t,{...e,convertTo:"hz"})}function ys(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 An({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 R=(0,Ja.savitzkyGolay)(t,{windowSize:D,polynomial:S,derivative:2});H=(0,$.xMaxAbsoluteValue)(R.data.y)}O=(0,$.xyExtract)(t,{zones:[{from:n,to:s}]})}else O=t;let b=IC(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 ds(O,P);case"negative":return Ua(O,b,P);case"both":return[...ds(O,P),...Ua(O,b,P)];default:throw Error(`Unknown distribution ${v}`)}}function Ua(t,e,n){return n.noiseLevel=e.negative,n.maxCriteria=!1,ds(t,n)}function ds(t,e){let{shape:n,maxAbsDdY:s,frequency:i,broadWidth:o,optimize:a,maxCriteria:l,factorLimits:r,sgOptions:m,minMaxRatio:c,broadRatio:g,noiseLevel:C,smoothY:u,optimization:p,realTopDetection:d}=e,f=(0,lt.gsd)(t,{sgOptions:m,maxCriteria:l,minMaxRatio:c,noiseLevel:C,smoothY:u,realTopDetection:d}),y=(0,lt.setShape)(f,{output:f,shape:n}),v=o?(0,lt.joinBroadPeaks)(y,{shape:n,broadWidth:o,optimization:p,broadRatio:wC(f,{maxAbsDdY:s,broadRatio:g})}).map(fs):y.map(fs);return Fn(a?(0,lt.optimizePeaks)(t,v,{shape:n,factorLimits:r,optimization:p}).map(fs):v,{frequency:i})}function wC(t,e={}){let{maxAbsDdY:n,broadRatio:s=.0025}=e;if(n&&t.length>0){let i=(0,$.xMaxAbsoluteValue)(t.map(o=>o.ddY));return sn/i}return s}function IC(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?(0,$.xNoiseSanPlot)(t,{factorStd:i}):o((0,$.xAbsoluteMedian)(t)i)}function fs(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 An=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}};var Tn=require("ml-spectra-processing");var Ds=require("@lukeed/uuid"),nl=require("ml-spectra-processing");var Va=require("@lukeed/uuid");function Ga(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=(0,Va.v4)(),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 wn=["s","d","t","q","quint","h","sept","o","n"],TC=2.5,kC=1,EC={jAxis:"x",intensity:"intensity"};function zC(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 In={compilePattern:(t,e={})=>{let{jAxisKey:n=EC,symRatio:s=2.5}=e,i=LC(t,{...e,symRatio:s,maxError:TC,iteration:1,jAxisKey:n});if(i.multiplicity="m",i.asymmetric=!0,zC(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=_C(i,c),C=!1;if(g.length===1&&c===0)C=!0;else if(g.length<=1)continue;let u=YC(g);a=2c;let p=null,d=1;for(;!C&&(p=WC(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&&qC(i,m)}}for(let o of i.peaksComp)o.x/=i.observe,o.width=i.observe;return i}};function qC(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:wn[i]}),s+=wn[i],i=1);let a=e.length-1;o.push({coupling:Math.abs(e[a]),multiplicity:wn[i]}),s+=wn[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 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 WC(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 YC(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 LC(t,e){let n=hs(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=hs(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 hs(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($a(Math.abs(y-v[0])),e.maxError),h=0;for(let H=0;H<u;H++)p[H]=!0,h+=C[H].intensity;for(;d<=f;){if(p[d]=!0,p[f]=!0,d===f)u>2&&Math.abs(C[d].x-y)>x&&(p[d]=!1);else if(l=Math.max(C[d].intensity,C[f].intensity),r=Math.min(C[d].intensity,C[f].intensity),c=l/r,c>n)C[d].intensity===r?(p[d]=!1,f++):(p[f]=!1,d--);else{let H=Math.abs(C[d].x-y),b=Math.abs(C[f].x-y);Math.abs(H-b)<x?(m=Math.min(C[d].intensity,C[f].intensity),g=Math.min(C[d].width,C[f].width),C[d].intensity=m,C[f].intensity=m,C[d].width=g,C[f].width=g,v=[v[0]+(C[f].x+C[d].x)/2,v[1]+1]):Math.max(H,b)===b?(p[f]=!1,d--):(p[d]=!1,f++)}if(d++,f--,s===1&&(y=Ka(C,p),isNaN(y)))return a.symRank=0,a;x=$a(Math.abs(y-v[0]/v[1]))}for(let H=u-1;H>=0;H--)p[H]===!1&&C.splice(H,1);if(y=Ka(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 hs(a,{...e,maxError:kC,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 $a(t){let e=t2.5;return e<.75&&(e=.75),e>3&&(e=3),e}function _C(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 Ka(t,e=[]){let n=0,s=0,i;if(e.length>0)for(let o=0;o<t.length;o++)e[o]&&(i=Qa(t[o]),n+=i,s+=it[o].x);else for(let o of t)i=Qa(o),n+=i,s+=io.x;return s/n}function Qa(t){return Math.abs(t.intensityt.width1.57)}function ZC(t){if(!t.mask)throw new Error("Internal Error, mask was not added");if(!t.mask2)throw new Error("Internal Error, mask2 was not added");if(!t.maskPattern)throw new Error("Internal Error, maskPattern was not added")}var tl=(t,e,n)=>({id:(0,Ds.v4)(),delta:NaN,nbPeaks:1,kind:"signal",startX:t.x-t.width/e,stopX:t.x+t.width/e,observe:e,nucleus:n,integralData:{from:t.x-t.width3/e,to:t.x+t.width3/e,value:0},peaks:[{x:t.x,intensity:t.y,width:t.width}]});function el(t,e,n={}){let{symRatio:s=1.5,integrationSum:i=100,joinOverlapRanges:o=!0,clean:a=.4,compile:l=!0,integralType:r="sum",frequency:m=400,frequencyCluster:c=16,keepPeaks:g=!1,nucleus:C="1H"}=n,u={integrationSum:i,integralType:r,frequencyCluster:c,frequency:m,nucleus:C};if(e.length===0)return[];t.x[0]>t.x[1]&&(t.x=t.x.reverse(),t.y=t.y.reverse());let p=Gt(t,e,u);if(a)for(let 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]=In.compilePattern(p[v],{symRatio:s});let x=p[v];if(x.maskPattern&&x.multiplicity!=="m"&&x.multiplicity!==""){ZC(x),f=0,y=0;let h=[];for(let D=x.maskPattern.length-1;D>=0;D--)if(y+=Hs(x.peaks[D],m),!x.maskPattern[D]){let 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Error(`Unknown column kind: ${s.kinds[r]}`)}o.push(l)}return o}function Hu(t){return t.replace(/.\/(?<uuid>[^/]{20,50})./,"$<uuid>")}function Du(t){let e=t.split(/\r?\n/).filter(o=>!/^\s$/.exec(o)).map(o=>o.split(" ").map(a=>a.trim())),n=e[0],s=e[1],i=e.slice(2);return{labels:n,kinds:s,data:i}}var Ou=[{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:171.69,assignment:"CO"}],from:171.685,to:171.695},{signals:[{delta:20.13,assignment:"CH\u2083"}],from:20.125,to:20.134999999999998}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:204.19,assignment:"CO"}],from:204.185,to:204.195},{signals:[{delta:30.17,assignment:"CH\u2083"}],from:30.165000000000003,to:30.175}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:116.79,assignment:"CN"}],from:116.78500000000001,to:116.795},{signals:[{delta:.45,assignment:"CH\u2083"}],from:.445,to:.455}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.84,assignment:"CH"}],from:128.835,to:128.845}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:67.5,assignment:"(CH\u2083)\u2083C"}],from:67.495,to:67.505},{signals:[{delta:30.57,assignment:"(CH\u2083)\u2083C"}],from:30.565,to:30.575}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:125.69,assignment:"CO\u2082"}],from:125.685,to:125.695}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:193.37,assignment:"CS\u2082"}],from:193.365,to:193.375}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.89,assignment:"CCl\u2084"}],from:96.885,to:96.895}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:79.24,assignment:"CH"}],from:79.235,to:79.24499999999999}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:71.34,assignment:"CH\u2082"}],from:71.33500000000001,to:71.345}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.58,assignment:"CH\u2082"}],from:27.575,to:27.584999999999997}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:44.64,assignment:"CH\u2082"}],from:44.635,to:44.645}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:54.67,assignment:"CH\u2082"}],from:54.665,to:54.675000000000004}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.49,assignment:"CH\u2083"}],from:15.485,to:15.495000000000001},{signals:[{delta:66.14,assignment:"CH\u2082"}],from:66.135,to:66.145}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.72,assignment:"CH\u2083"}],from:58.714999999999996,to:58.725},{signals:[{delta:71.17,assignment:"CH\u2082"}],from:71.165,to:71.175},{signals:[{delta:72.72,assignment:"CH\u2082"}],from:72.715,to:72.725}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:161.96,assignment:"CH"}],from:161.955,to:161.965},{signals:[{delta:35.65,assignment:"CH\u2083"}],from:35.644999999999996,to:35.655},{signals:[{delta:30.7,assignment:"CH\u2083"}],from:30.695,to:30.705}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.65,assignment:"CH\u2082"}],from:67.64500000000001,to:67.655}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:58.72,assignment:"CH\u2083"}],from:58.714999999999996,to:58.725},{signals:[{delta:72.58,assignment:"CH\u2082"}],from:72.575,to:72.585}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{delta:6.79,assignment:"CH\u2083"}],from:6.785,to:6.795}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{delta:18.9,assignment:"CH\u2083"}],from:18.895,to:18.904999999999998},{signals:[{delta:57.6,assignment:"CH\u2082"}],from:57.595,to:57.605000000000004}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:20.45,assignment:"CH\u2083CO"}],from:20.445,to:20.455},{signals:[{delta:170.32,assignment:"CO"}],from:170.315,to:170.325},{signals:[{delta:60.3,assignment:"CH\u2082"}],from:60.294999999999995,to:60.305},{signals:[{delta:14.37,assignment:"CH\u2083"}],from:14.364999999999998,to:14.375}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:123.09,assignment:"CH\u2082"}],from:123.08500000000001,to:123.095}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.35,assignment:"CH\u2082"}],from:64.345,to:64.35499999999999}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["H grease"],smiles:"",ranges:[{signals:[{delta:30.45,assignment:"CH\u2082"}],from:30.445,to:30.455}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:131.88,assignment:"C"}],from:131.875,to:131.885},{signals:[{delta:16.71,assignment:"CH\u2083"}],from:16.705000000000002,to:16.715}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.22,assignment:"CH\u2083"}],from:14.215,to:14.225000000000001},{signals:[{delta:23.33,assignment:"CH\u2082(2,5)"}],from:23.325,to:23.334999999999997},{signals:[{delta:32.34,assignment:"CH\u2082(3,4)"}],from:32.335,to:32.345000000000006}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:1.83,assignment:"CH\u2083"}],from:1.8250000000000002,to:1.835}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.89,assignment:"CH\u2083"}],from:36.885,to:36.895}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.72,assignment:"CH(2)"}],from:135.715,to:135.725},{signals:[{delta:122.2,assignment:"CH(4,5)"}],from:122.19500000000001,to:122.205}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.9,assignment:"CH\u2084"}],from:-4.905,to:-4.8950000000000005}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.64,assignment:"CH\u2083"}],from:49.635,to:49.645}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:62.49,assignment:"CH\u2083"}],from:62.485,to:62.495000000000005}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.18,assignment:"CH\u2083"}],from:14.174999999999999,to:14.185},{signals:[{delta:23,assignment:"CH\u2082(2,4)"}],from:22.995,to:23.005},{signals:[{delta:34.87,assignment:"CH\u2082(3)"}],from:34.864999999999995,to:34.875}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.6,assignment:"CH\u2083"}],from:16.595000000000002,to:16.605},{signals:[{delta:16.82,assignment:"CH\u2082"}],from:16.815,to:16.825}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.7,assignment:"CH\u2083"}],from:25.695,to:25.705},{signals:[{delta:66.14,assignment:"CH"}],from:66.135,to:66.145}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.27,assignment:"CH\u2083"}],from:19.265,to:19.275},{signals:[{delta:115.74,assignment:"CH\u2082"}],from:115.735,to:115.74499999999999},{signals:[{delta:134.02,assignment:"CH"}],from:134.01500000000001,to:134.025}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:150.57,assignment:"CH(2,6)"}],from:150.565,to:150.575},{signals:[{delta:124.08,assignment:"CH(3,5)"}],from:124.075,to:124.085},{signals:[{delta:135.99,assignment:"CH(4)"}],from:135.985,to:135.995}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:118.03,assignment:"CH(2,5)"}],from:118.025,to:118.035},{signals:[{delta:107.74,assignment:"CH(3,4)"}],from:107.735,to:107.74499999999999}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:45.82,assignment:"CH\u2082(2,5)"}],from:45.815,to:45.825},{signals:[{delta:26.17,assignment:"CH\u2082(3,4)"}],from:26.165000000000003,to:26.175}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:1.2,assignment:"CH\u2083"}],from:1.195,to:1.2049999999999998}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:68.03,assignment:"CH\u2082(2,5)"}],from:68.025,to:68.035},{signals:[{delta:26.19,assignment:"CH\u2082(3,4)"}],from:26.185000000000002,to:26.195}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.29,assignment:"CH\u2083"}],from:21.285,to:21.294999999999998},{signals:[{delta:138.24,assignment:"C(1)"}],from:138.235,to:138.245},{signals:[{delta:129.47,assignment:"CH(2,6)"}],from:129.465,to:129.475},{signals:[{delta:128.71,assignment:"CH(3,5)"}],from:128.705,to:128.715},{signals:[{delta:125.84,assignment:"CH(4)"}],from:125.83500000000001,to:125.845}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:12.51,assignment:"CH\u2083"}],from:12.504999999999999,to:12.515},{signals:[{delta:47.18,assignment:"CH\u2082"}],from:47.175,to:47.185}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:175.85,assignment:"CO"}],from:175.845,to:175.855},{signals:[{delta:20.91,assignment:"CH\u2083"}],from:20.905,to:20.915}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:206.78,assignment:"CO"}],from:206.775,to:206.785},{signals:[{delta:31,assignment:"CH\u2083"}],from:30.995,to:31.005}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:116.92,assignment:"CN"}],from:116.915,to:116.925},{signals:[{delta:2.03,assignment:"CH\u2083"}],from:2.025,to:2.0349999999999997}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.68,assignment:"CH"}],from:128.675,to:128.685}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:69.11,assignment:"(CH\u2083)\u2083C"}],from:69.105,to:69.115},{signals:[{delta:31.46,assignment:"(CH\u2083)\u2083C"}],from:31.455000000000002,to:31.465}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:125.26,assignment:"CO\u2082"}],from:125.25500000000001,to:125.265}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:192.95,assignment:"CS\u2082"}],from:192.945,to:192.95499999999998}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["carbon tetrachloride"],smiles:"ClC(Cl)(Cl)Cl",ranges:[{signals:[{delta:96.52,assignment:"CCl\u2084"}],from:96.515,to:96.52499999999999}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[{signals:[{delta:77.99,assignment:"CH"}],from:77.985,to:77.99499999999999}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{delta:70.47,assignment:"CH\u2082"}],from:70.465,to:70.475}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[{signals:[{delta:27.38,assignment:"CH\u2082"}],from:27.375,to:27.384999999999998}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[{signals:[{delta:44.35,assignment:"CH\u2082"}],from:44.345,to:44.355000000000004}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[{signals:[{delta:54.24,assignment:"CH\u2082"}],from:54.235,to:54.245000000000005}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{delta:15.44,assignment:"CH\u2083"}],from:15.434999999999999,to:15.445},{signals:[{delta:66.11,assignment:"CH\u2082"}],from:66.105,to:66.115}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{delta:58.95,assignment:"CH\u2083"}],from:58.945,to:58.955000000000005},{signals:[{delta:70.7,assignment:"CH\u2082"}],from:70.69500000000001,to:70.705},{signals:[{delta:72.25,assignment:"CH\u2082"}],from:72.245,to:72.255}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{delta:162.57,assignment:"CH"}],from:162.565,to:162.575},{signals:[{delta:36.56,assignment:"CH\u2083"}],from:36.555,to:36.565000000000005},{signals:[{delta:31.39,assignment:"CH\u2083"}],from:31.385,to:31.395}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{delta:67.47,assignment:"CH\u2082"}],from:67.465,to:67.475}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["DME","diethyl 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