nmr-processing 11.10.0 → 11.11.0

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Files changed (4) hide show
  1. package/nmr-processing.cjs +2 -2
  2. package/nmr-processing.d.ts +76 -3
  3. package/nmr-processing.mjs +2 -2
  4. package/package.json +8 -12
package/nmr-processing.cjs CHANGED
@@ -1,2 +1,2 @@
1
- "use strict";var vl=Object.create;var nn=Object.defineProperty;var Sl=Object.getOwnPropertyDescriptor;var Pl=Object.getOwnPropertyNames;var jl=Object.getPrototypeOf,Nl=Object.prototype.hasOwnProperty;var I=(t,e)=>{for(var n in e)nn(t,n,{get:e[n],enumerable:!0})},tn=(t,e,n,s)=>{if(e&&typeof e=="object"||typeof e=="function")for(let i of Pl(e))!Nl.call(t,i)&&i!==n&&nn(t,i,{get:()=>e[i],enumerable:!(s=Sl(e,i))||s.enumerable});return t},N=(t,e,n)=>(tn(t,e,"default"),n&&tn(n,e,"default")),E=(t,e,n)=>(n=t!=null?vl(jl(t)):{},tn(e||!t||!t.__esModule?nn(n,"default",{value:t,enumerable:!0}):n,t)),Ml=t=>tn(nn({},"__esModule",{value:!0}),t);var j={};I(j,{DatumKind:()=>at,Filters:()=>Y,Filters1D:()=>Vt,Filters2D:()=>Qe,FiltersManager:()=>fs,MultiplicityPatterns:()=>W,RangeUtilities:()=>as,SignalKinds:()=>Fl,SignalKindsToInclude:()=>At,XYAutoPeaksPickingWindowSizeError:()=>xn,apodization:()=>Z,apodizationFilter:()=>Fn,carbonImpurities:()=>cg,checkIntegralKind:()=>Gt,checkMultiplet:()=>he,checkMultiplicity:()=>Hg,couplingACSPatterns:()=>wt,couplingPatterns:()=>ct,findMultiplet:()=>Jt,get13CAssignments:()=>Ul,get1DErrorFactor:()=>$t,get1HAssignments:()=>_l,get2DErrorFactor:()=>ms,getAssignments:()=>Ir,getBaselineZones:()=>gu,getDatabase:()=>rg,getFrequency:()=>fn,getPeakDelta:()=>wn,getShiftX:()=>gt,impurities:()=>En,isEmptyMolecule:()=>Yn,isMolfileNotEmpty:()=>_n,isRangeExists:()=>ss,isZoneExists:()=>gs,mapIntegrals:()=>ts,mapPeaks:()=>es,mapRanges:()=>is,mapZones:()=>cs,markSolventPeaks:()=>yg,normalizeNucleus:()=>jm,optimizeSignals:()=>dm,peakToXY:()=>zl,peaksFilterImpurities:()=>zn,peaksToXY:()=>qn,predict:()=>_,predictSpectra:()=>Hm,protonImpurities:()=>Cg,rangeFromSignal:()=>It,rangesToACS:()=>Tr,rangesToXY:()=>om,resurrect:()=>bm,signalJoinCouplings:()=>Tt,signalMultiplicityPattern:()=>zt,signals2DToZ:()=>te,signalsToFID:()=>hm,signalsToRanges:()=>kt,signalsToXY:()=>Xt,simulate1D:()=>Kn,solventSuppression:()=>ye,splitPatterns:()=>Yt,translateMultiplet:()=>Dg,updateIntegralsRelativeValues:()=>ns,updateRanges:()=>rs,updateRangesRelativeValues:()=>ls,xBackwardLinearPrediction:()=>se,xForwardLinearPrediction:()=>ie,xyAutoPeaksPicking:()=>le,xyAutoRangesPicking:()=>Bm,xyPeaksOptimization:()=>Wm,xyzAutoSignalsPicking:()=>ce,xyzAutoZonesPicking:()=>Lm,xyzJResAnalyzer:()=>og,xyzPhaseCorrection:()=>fe});module.exports=Ml(j);N(j,require("gyromagnetic-ratio"),module.exports);var Rl={cdcl3:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"ds",shift:7.26}],h2o:[{proton:"H2O",coupling:0,multiplicity:"bs",shift:1.56}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.1}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.17}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.1}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.36}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.28}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.19},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.22}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.98},{proton:"OHc",coupling:0,multiplicity:"s",shift:5.01},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.27},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.43}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.26}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.43}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.73}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.3}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.21},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.48}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.65},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.57},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.39}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.4},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.55}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.09},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.02},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.94}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.02},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.96},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.88}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.62}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.71}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.25},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.72},{proton:"OH",coupling:5,multiplicity:"s,t",shift:1.32}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.05},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.12},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.26}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.14},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.46},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.06}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.76}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.86},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.26}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.26}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.65}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.49},{proton:"OH",coupling:0,multiplicity:"s",shift:1.09}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.33}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:7},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.22},{proton:"CH",coupling:6,multiplicity:"sep",shift:4.04}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.62},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.29},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.68}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.07}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.85},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.76}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.36},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.17},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.25}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.03},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.53}]},"(cd3)2co":{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:2.05}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:2.84}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.09}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.05}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.36}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.18}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.13},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.13}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.96},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.22},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.41}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.02}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.43}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.87}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.63}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.11},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.41}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.56},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.47},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.28}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.46}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.83}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.96},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.94},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.78}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.52}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.59}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.57},{proton:"OH",coupling:5,multiplicity:"s,t",shift:3.39}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.05},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.2}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.45},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.96}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.28}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.87},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.29}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.28}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.59}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.31},{proton:"OH",coupling:0,multiplicity:"s",shift:3.12}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.43}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.1},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.9}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.58},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.35},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.76}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.13}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.79},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.63}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.32},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.5},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.5}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.45}]},dmso:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"quint",shift:2.5}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:3.33}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.91}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.09}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.07}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.37}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.11},{proton:"OHc",coupling:0,multiplicity:"s",shift:4.19}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.11},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.08}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.87},{proton:"OHc",coupling:0,multiplicity:"s",shift:6.65},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.18},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.36}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.32}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.4}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.9}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.76}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.09},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.38}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.51},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.38},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.24}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.24},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.43}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.96},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.94},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.78}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.95},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.89},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.73}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.54}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.57}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.06},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.44},{proton:"OH",coupling:5,multiplicity:"s,t",shift:4.63}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.99},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.03},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.17}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.43},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.91}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.34}],"grease^f":[],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.86},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.25}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.53}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.16},{proton:"OH",coupling:0,multiplicity:"s",shift:4.01}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.42}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.04},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.78}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.58},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.39},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.79}],silicone_greasei:[],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.76},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.6}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.3},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.18},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.25}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.93},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.43}]},c6d6:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:7.16}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:.4}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.15}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.05},{proton:"OHc",coupling:0,multiplicity:"s",shift:1.55}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.07},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.04}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:7.05},{proton:"OHc",coupling:0,multiplicity:"s",shift:4.79},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.24},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.38}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:6.15}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.4}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:2.9}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:4.27}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.11},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.26}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.46},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.34},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.11}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.12},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.33}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.6},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.57},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.05}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.63},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.36},{proton:"CH3",coupling:0,multiplicity:"s",shift:1.86}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.68}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.35}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.34}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.65},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:3.89},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.92}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.58},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:1.81},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.85}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shi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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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k=L.SparseMatrix.eye(w),T=F.kroneckerProduct(A.m).kroneckerProduct(k);m[M]>=0?(D.add(T.mul(m[M]+1)),C++):D.add(T.mul(m[M]))}let H=un.Matrix.zeros(y,y);D.forEachNonZero((M,A,w)=>{if(w>0)for(let F=0;F<b.columns;F++){let k=b.get(A,F);k!==0&&H.set(M,F,H.get(M,F)+k)}return w});let x=H.clone();D.forEachNonZero((M,A,w)=>{if(w<0)for(let F=0;F<b.columns;F++){let k=b.get(A,F);k!==0&&x.set(M,F,x.get(M,F)+k)}return w});let S=b.transpose();H=S.mmul(H);let P=new L.SparseMatrix(H.to2DArray(),{threshold:Cn});Pi(P,Cn),x=S.mmul(x);let R=new L.SparseMatrix(x.to2DArray(),{threshold:Cn});R.forEachNonZero((M,A,w)=>w),Pi(R,Cn),R.forEachNonZero((M,A,w)=>{let F=H.get(M,A);F=Math.min(Math.abs(F),Math.abs(w)),F*=F,c+=F;let k=h[M]-h[A],T=(0,ji.default)(u,k,(z,V)=>z-V);T<0?(u.splice(-1-T,0,k),p.splice(-1-T,0,F)):p[T]+=F})}let f=u.length;if(f>0){C/=c;let d=n/64,y=u[0],O=p[0],b=1;for(let 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Hm(t,e={}){let{logger:n,simulation:s={oneD:{},twoD:{}},prediction:i={}}=e,{spectra:o}=await _(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 g in o)switch(g){case"carbon":case"proton":{m.push(xm(o[g],{nbPoints:a.nbPoints,lineWidth:a.lineWidth,...a[g],experiment:g,frequency:r}));break}case"cosy":case"hsqc":case"hmbc":{m.push(Dm(o[g],{...l,experiment:g,frequency:r}));break}default:break}return{spectra:m,molecules:[{molfile:t.toMolfile()}]}}function Dm(t,e){let{signals:n,zones:s,nuclei:i}=t,{frequency:o,experiment:a}=e,l=Om(i),r=lo(i,o);return{data:{rr:{...te(n,{...e,width:l,factor:3}),noise:.01}},info:{nucleus:i,originFrequency:r,baseFrequency:r,pulseSequence:a,experiment:"2d"},zones:{values:s}}}function Om(t){return t[0]===t[1]?.02:{x:.02,y:.2133}}function xm(t,e){let{frequency:n=400,experiment:s}=e,{signals:i,nucleus:o}=t,a=lo(o,n),{x:l,y:r}=Xt(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 lo(t,e){return typeof t=="string"?fn(t,{nucleus:"1H",frequency:e}):t[0]===t[1]?`${e},${e}`:`${e},${fn(t[1],{nucleus:t[0],frequency:e})}`}var dn=[];for(let{label:t,value:e,names:n}of W)dn.push(t,e,...n);dn=dn.sort((t,e)=>e.length-t.length);function Yt(t){if(t=t.replace(/broad/g,""),t=t.replace(/br\.?/g,""),/^\s*$/.exec(t))return[];let e=new 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i=hn(s,{...t.info,logger:n});i&&t.ranges.push(i)}}function Sm(t,e){let n=yn(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 Pm(t){let e=t.normalized.split(/(?<=[,;)]+ *)/),n=[],s="",i=0;for(let o of e)s+=o,i+=(o.match(/\(/g)||[]).length,i-=(o.match(/\)/g)||[]).length,i===0&&(n.push(s),s="");s&&n.push(s),n=n.filter(o=>!o.match(/^[,; ]*$/));for(let o=0;o<n.length;o++)n[o]=n[o].replace(/ *[,;]+$/,"").replace(/ +/g," ").trim();t.parts=n}var ee=require("gyromagnetic-ratio");function jm(t){if(ee.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 ee.gyromagneticRatio)if(n.includes(e))return n;return t}var Hn=require("ml-matrix");function se(t,e){let{nbCoefficients:n,nbInputs:s,nbPoints:i}=e;if(t.length<s+n+i)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=[];for(let g=0;g<s;g++){let C=new Float64Array(n);for(let c=0;c<n;c++)C[c]=t[g+c+i+1];o.push(C)}let a=new Hn.SVD(o),l=new Float64Array(s);for(let g=0;g<s;g++)l[g]=t[g+i];let r=a.solve(Hn.Matrix.from1DArray(l.length,1,l)).to1DArray(),{output:m=Float64Array.from(t)}=e;for(let g=0;g<i;g++){let C=0;for(let c=0;c<r.length;c++)C+=r[c]*m[c+i-g];m[i-g-1]=C}return{output:m,predicted:m.slice(0,i)}}var Dn=require("ml-matrix");function ie(t,e){let{nbCoefficients:n,nbInputs:s,nbPoints:i}=e;if(t.length<s+n+i)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=t.length-i-2,a=[];for(let C=0;C<s;C++){let c=new Float64Array(n);for(let u=0;u<n;u++)c[u]=t[o-C-u];a.push(c)}let l=new Dn.SVD(a),r=new Float64Array(s);for(let C=0;C<s;C++)r[C]=t[o-C+1];let m=l.solve(Dn.Matrix.from1DArray(r.length,1,r)).to1DArray(),{output:g=Float64Array.from(t)}=e;for(let C=0;C<i;C++){let c=0;for(let u=0;u<m.length;u++)c+=m[u]*g[o+1+C-u];g[o+C+2]=c}return{output:g,predicted:g.slice(o+2)}}var et=require("ml-gsd"),ht=require("ml-spectra-processing");function On(t,e){return en(t,{...e,convertTo:"hz"})}function le(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:g=!0,optimize:C=!1,factorLimits:c=4,realTopDetection:u=!0,shape:p={kind:"gaussian"},optimization:f={kind:"lm"},broadWidth:d=.25,sgOptions:y={},direction:O="positive"}=e,b=1/i/(t.x[1]-t.x[0]),h=Math.max(Math.round(b/2),5),{windowSize:D=h-h%2+1,polynomial:v=3}=y;if(!D)throw new xn({windowSize:D,ws:h,pointsPerHz:b,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[];n!==void 0&&s!==void 0&&(t=(0,ht.xyExtract)(t,{zones:[{from:n,to:s}]}));let H=Nm(t.y,{noiseLevel:o,useSanPlot:m,thresholdFactor:a}),x={shape:p,frequency:i,broadWidth:d,optimize:C,factorLimits:c,maxCriteria:!0,sgOptions:{windowSize:D,polynomial:v},minMaxRatio:l,broadRatio:r,noiseLevel:H.positive,smoothY:g,optimization:f,realTopDetection:u};switch(O){case"positive":return ae(t,x);case"negative":return ro(t,H,x);case"both":return[...ae(t,x),...ro(t,H,x)];default:throw Error(`Unknown distribution ${O}`)}}function ro(t,e,n){return n.noiseLevel=e.negative,n.maxCriteria=!1,ae(t,n)}function ae(t,e){let{shape:n,frequency:s,broadWidth:i,optimize:o,maxCriteria:a,factorLimits:l,sgOptions:r,minMaxRatio:m,broadRatio:g,noiseLevel:C,smoothY:c,optimization:u,realTopDetection:p}=e,f=(0,et.gsd)(t,{sgOptions:r,maxCriteria:a,minMaxRatio:m,noiseLevel:C,smoothY:c,realTopDetection:p}),d=(0,et.setShape)(f,{output:f,shape:n}),y=i?(0,et.joinBroadPeaks)(d,{broadRatio:g,broadWidth:i,shape:n,optimization:u}).map(oe):d.map(oe);return On(o?(0,et.optimizePeaks)(t,y,{shape:n,factorLimits:l,optimization:u}).map(oe):y,{frequency:s})}function Nm(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,ht.xNoiseSanPlot)(t,{factorStd:i}):o((0,ht.xAbsoluteMedian)(t)*i)}function oe(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 xn=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 ge=require("@lukeed/uuid"),fo=require("ml-spectra-processing");var mo=require("@lukeed/uuid");function go(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,mo.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 bn=["s","d","t","q","quint","h","sept","o","n"],Mm=2.5,Rm=1,Fm={jAxis:"x",intensity:"intensity"};function Am(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 vn={compilePattern:(t,e={})=>{let{jAxisKey:n=Fm,symRatio:s=2.5}=e,i=zm(t,{...e,symRatio:s,maxError:Mm,iteration:1,jAxisKey:n});if(i.multiplicity="m",i.asymmetric=!0,Am(i),i.symRank>=.95&&i.peaksComp.length<32){i.asymmetric=!1;let o,a,l,r=1,m=[];for(let g=0;g<9;g++){let C=qm(i,g),c=!1;if(C.length===1&&g===0)c=!0;else 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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].width*3,t.integralData.to=n[s-1].x/t.observe+n[s-1].width*3,t.maskPattern=t.mask2,t.multiplicity=Im(t,e),t.pattern=t.multiplicity}function Im(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:bn[i]}),s+=bn[i],i=1);let a=e.length-1;o.push({coupling:Math.abs(e[a]),multiplicity:bn[i]}),s+=bn[i],t.nmrJs=o}else s="s",Math.abs(t.startX-t.stopX)*t.observe>16&&(s="br s");return s}function km(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 Tm(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 Em(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].intensity*1.15),e[o]=[];for(let a=s;a<=i;a++)e[o].push(a);n[o]=0}return{values:e,currentIndex:n,active:0}}function zm(t,e){let n=re(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=re(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 re(t,e){let{symRatio:n,iteration:s,jAxisKey:{jAxis:i,intensity:o}}=e,a=JSON.parse(JSON.stringify(t)),l,r,m,g,C,c=new Array(a.peaks.length);for(let x=0;x<c.length;x++){let S=a.peaks[x];c[x]={x:S[i]*a.observe,intensity:S[o],width:S.width/a.observe}}for(let x=c.length-2;x>=0;x--)Math.abs(c[x].x-c[x+1].x)<.25&&(c[x].x=c[x].x*c[x].intensity+c[x+1].x*c[x+1].intensity,c[x].intensity=c[x].intensity+c[x+1].intensity,c[x].x/=c[x].intensity,c[x].intensity/=2,c[x].width+=c[x+1].width,c.splice(x+1,1));a.peaksComp=c;let u=c.length,p=new Array(u);a.mask=p;let f=0,d=c.length-1,y=a.delta*a.observe,O=[(c[0].x+c[u-1].x)/2,1],b=Math.min(co(Math.abs(y-O[0])),e.maxError),h=0;for(let 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j={};I(j,{DatumKind:()=>at,Filters:()=>Y,Filters1D:()=>Vt,Filters2D:()=>ns,FiltersManager:()=>ys,MultiplicityPatterns:()=>W,RangeUtilities:()=>rs,SignalKinds:()=>Rl,SignalKindsToInclude:()=>At,XYAutoPeaksPickingWindowSizeError:()=>xn,apodization:()=>Z,apodizationFilter:()=>Fn,carbonImpurities:()=>ug,checkIntegralKind:()=>Gt,checkMultiplet:()=>he,checkMultiplicity:()=>Og,couplingACSPatterns:()=>wt,couplingPatterns:()=>ct,fftDirectDimension:()=>Xe,fftIndirectDimension:()=>Le,findMultiplet:()=>Jt,get13CAssignments:()=>Jl,get1DErrorFactor:()=>$t,get1HAssignments:()=>Yl,get2DErrorFactor:()=>cs,getAssignments:()=>wr,getBaselineZones:()=>Cu,getDatabase:()=>gg,getFrequency:()=>fn,getPeakDelta:()=>wn,getShiftX:()=>gt,impurities:()=>En,isEmptyMolecule:()=>Yn,isMolfileNotEmpty:()=>_n,isRangeExists:()=>os,isZoneExists:()=>Cs,mapIntegrals:()=>es,mapPeaks:()=>is,mapRanges:()=>as,mapZones:()=>us,markSolventPeaks:()=>Hg,normalizeNucleus:()=>Pm,optimizeSignals:()=>fm,peakToXY:()=>El,peaksFilterImpurities:()=>zn,peaksToXY:()=>qn,predict:()=>_,predictSpectra:()=>hm,protonImpurities:()=>pg,rangeFromSignal:()=>It,rangesToACS:()=>Tr,rangesToXY:()=>im,resurrect:()=>xm,signalJoinCouplings:()=>kt,signalMultiplicityPattern:()=>zt,signals2DToZ:()=>te,signalsToFID:()=>ym,signalsToRanges:()=>Tt,signalsToXY:()=>Xt,simulate1D:()=>Kn,solventSuppression:()=>ye,splitPatterns:()=>Yt,translateMultiplet:()=>xg,updateIntegralsRelativeValues:()=>ss,updateRanges:()=>gs,updateRangesRelativeValues:()=>ms,xBackwardLinearPrediction:()=>se,xForwardLinearPrediction:()=>ie,xyAutoPeaksPicking:()=>le,xyAutoRangesPicking:()=>Xm,xyCalculateT1:()=>Lm,xyPeaksOptimization:()=>Bm,xyzAutoSignalsPicking:()=>ce,xyzAutoZonesPicking:()=>_m,xyzJResAnalyzer:()=>lg,xyzPhaseCorrection:()=>fe});module.exports=Nl(j);N(j,require("gyromagnetic-ratio"),module.exports);var Ml={cdcl3:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"ds",shift:7.26}],h2o:[{proton:"H2O",coupling:0,multiplicity:"bs",shift:1.56}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.1}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.17}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.1}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.36}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.28}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.19},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.22}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.98},{proton:"OHc",coupling:0,multiplicity:"s",shift:5.01},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.27},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.43}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.26}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.43}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.73}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.3}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.21},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.48}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.65},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.57},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.39}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.4},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.55}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.09},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.02},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.94}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.02},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.96},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.88}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.62}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.71}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.25},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.72},{proton:"OH",coupling:5,multiplicity:"s,t",shift:1.32}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.05},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.12},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.26}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.14},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.46},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.06}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.76}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.86},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.26}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.26}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.65}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.49},{proton:"OH",coupling:0,multiplicity:"s",shift:1.09}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.33}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:7},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.22},{proton:"CH",coupling:6,multiplicity:"sep",shift:4.04}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.62},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.29},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.68}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.07}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.85},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.76}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.36},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.17},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.25}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.03},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.53}]},"(cd3)2co":{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:2.05}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:2.84}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.09}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.05}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.36}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.18}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.13},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.13}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.96},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.22},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.41}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.02}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.43}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.87}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.63}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.11},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.41}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.56},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.47},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.28}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.46}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.83}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.96},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.94},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.78}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.52}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.59}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.57},{proton:"OH",coupling:5,multiplicity:"s,t",shift:3.39}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.05},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.2}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.45},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.96}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.28}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.87},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.29}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.28}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.59}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.31},{proton:"OH",coupling:0,multiplicity:"s",shift:3.12}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.43}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.1},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.9}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.58},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.35},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.76}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.13}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.79},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.63}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.32},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.5},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.5}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.45}]},dmso:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"quint",shift:2.5}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:3.33}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.91}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.09}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.07}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.37}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.11},{proton:"OHc",coupling:0,multiplicity:"s",shift:4.19}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.11},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.08}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.87},{proton:"OHc",coupling:0,multiplicity:"s",shift:6.65},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.18},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.36}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:8.32}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.4}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.9}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.76}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.09},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.38}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.51},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.38},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.24}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.24},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.43}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.96},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.94},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.78}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.95},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.89},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.73}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.54}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.57}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.06},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.44},{proton:"OH",coupling:5,multiplicity:"s,t",shift:4.63}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.99},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.03},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.17}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.43},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.91}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.34}],"grease^f":[],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.86},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.25}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.53}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.16},{proton:"OH",coupling:0,multiplicity:"s",shift:4.01}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.42}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.88},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.27}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.04},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.78}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.58},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.39},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.79}],silicone_greasei:[],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.76},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.6}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.3},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.18},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.25}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.93},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.43}]},c6d6:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:7.16}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:.4}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.55}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.15}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.05},{proton:"OHc",coupling:0,multiplicity:"s",shift:1.55}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.07},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.04}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:7.05},{proton:"OHc",coupling:0,multiplicity:"s",shift:4.79},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.24},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.38}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:6.15}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.4}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:2.9}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:4.27}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.11},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.26}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.46},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.34},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.11}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.12},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.33}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.6},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.57},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.05}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.63},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.36},{proton:"CH3",coupling:0,multiplicity:"s",shift:1.86}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.68}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.35}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.34}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.65},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:3.89},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.92}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.58},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:1.81},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.85}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.41}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.92},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.36}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.24}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.4}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.07}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.94}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.86},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.23}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:.95},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.67}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.53},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:6.66},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:6.98}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.29}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.4},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.57}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.11},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.02},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.13}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.4}]},cd3cn:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:1.94}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:2.13}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.08}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.37}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.16},{proton:"OHc",coupling:0,multiplicity:"s",shift:2.18}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.14},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.13}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.97},{proton:"OHc",coupling:0,multiplicity:"s",shift:5.2},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.22},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.39}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.58}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.44}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.81}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.44}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.42}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.53},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.45},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.29}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.45}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.96},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.83}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.92},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.89},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.77}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.5}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.6}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.54},{proton:"OH",coupling:5,multiplicity:"s,t",shift:2.47}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.06},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.2}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.06},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.43},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.96}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.51}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.86},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.27}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.28}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.57}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"OH",coupling:0,multiplicity:"s",shift:2.16}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.31}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.87},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.09},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.87}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.57},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.33},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.73}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.08}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.8},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.64}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.33},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.2},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.2}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.45}]},cd3od:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:3.31}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:4.87}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.99}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.15}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.03}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.33}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.4}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.15},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.2}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.92},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.21},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.4}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.9}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.45}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.78}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.49}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.18},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.49}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.61},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.58},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.35}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.35},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.52}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.31},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.92}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.97},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.99},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.86}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.65}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.66}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.19},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.6}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.01},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.09},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.24}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.12},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.5},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.01}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.59}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.88},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.29}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.9},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.64}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.34}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.34}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.5},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.92}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.53},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.44},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.85}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.1}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.87},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.71}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.32},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.16},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.16}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.05},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.58}]},d2o:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:4.79}],h2o:[],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.08}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.22}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.06}],benzene:[],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.24}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.21},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.22}],bhtb:[],chloroform:[],cyclohexane:[],"1,2-dichloroethane":[],dichloromethane:[],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.17},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.56}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.67},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.61},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.37}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.37},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.6}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.08},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.06},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.9}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.92},{proton:"CH3",coupling:0,multiplicity:"s",shift:3.01},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.85}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.71}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.75}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.17},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.65}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.14},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.24}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.19},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:3.18},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.26}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.65}],"grease^f":[],"n-hexane":[],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.61}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.34}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.4}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.9}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.17},{proton:"CH",coupling:6,multiplicity:"sep",shift:4.02}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.52},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.45},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.87}],silicone_greasei:[],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.88},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.74}],toluene:[],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.99},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.57}]}},En=Ml;var 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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=Ci(a,i)}return{targets:o,correlations:i}}function Fr(t,e=[]){let n=Ar(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 fi=Fr;function Ar(t){let e=[];for(let n of t){let s=n.experimentType;s==="1d"&&(s=`${n.atomType.toUpperCase()}`),e.includes(s)||e.push(s);for(let i of n.link)s=i.experimentType,s==="1d"&&(s=`${i.atomType[0].toUpperCase()}`),e.includes(s)||e.push(s)}return{types:e,hasProton:e.includes("H"),hasCarbon:e.includes("C"),hasHSQC:e.includes("hsqc")}}async function 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bi.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 $r=vi(2);function qt(t){return t===2?$r:vi(t)}var Cn=.01;function tt(t,e={}){let{lineWidth:n=1,maxClusterSize:s=8,frequency:i=400}=e,o=K(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 g=m.map(d=>d<0?-d-1:d),C=1,c=0,u=[],p=[];if(m.length>s){let d=0;for(;m[d++]<0;);d=m[d-1],u.push(-a[d]);for(let y=0;y<m.length;y++)if(m[y]<0){let O=o.couplingConstants.get(d,g[y])/2,b=u.length;for(let h=0;h<b;h++)u.push(u[h]+O),u[h]-=O}u.sort((y,O)=>y-O),c=u.length,C=1;for(let y=0;y<c;y++)p.push(1)}else{let d=Kr(a,o.couplingConstants,l,o.connectivity,g),y=d.rows,O=new un.EVD(d),b=O.eigenvectorMatrix,h=O.realEigenvalues,D=new L.SparseMatrix(y,y),v=m.length;C=0;for(let M=0;M<v;M++){let A=qt(l[g[M]]),w=1;for(let E=0;E<M;E++)w*=l[g[E]];let F=L.SparseMatrix.eye(w);w=1;for(let E=M+1;E<v;E++)w*=l[g[E]];let T=L.SparseMatrix.eye(w),k=F.kroneckerProduct(A.m).kroneckerProduct(T);m[M]>=0?(D.add(k.mul(m[M]+1)),C++):D.add(k.mul(m[M]))}let H=un.Matrix.zeros(y,y);D.forEachNonZero((M,A,w)=>{if(w>0)for(let F=0;F<b.columns;F++){let T=b.get(A,F);T!==0&&H.set(M,F,H.get(M,F)+T)}return w});let x=H.clone();D.forEachNonZero((M,A,w)=>{if(w<0)for(let F=0;F<b.columns;F++){let T=b.get(A,F);T!==0&&x.set(M,F,x.get(M,F)+T)}return w});let S=b.transpose();H=S.mmul(H);let P=new L.SparseMatrix(H.to2DArray(),{threshold:Cn});Si(P,Cn),x=S.mmul(x);let R=new L.SparseMatrix(x.to2DArray(),{threshold:Cn});R.forEachNonZero((M,A,w)=>w),Si(R,Cn),R.forEachNonZero((M,A,w)=>{let F=H.get(M,A);F=Math.min(Math.abs(F),Math.abs(w)),F*=F,c+=F;let T=h[M]-h[A],k=(0,Pi.default)(u,T,(E,V)=>E-V);k<0?(u.splice(-1-k,0,T),p.splice(-1-k,0,F)):p[k]+=F})}let f=u.length;if(f>0){C/=c;let d=n/64,y=u[0],O=p[0],b=1;for(let h=1;h<f;h++)Math.abs(u[h]-y/b)<d?(O+=p[h],y+=u[h],b++):(r.push({x:-y/b/i,y:O*C}),y=u[h],O=p[h],b=1);r.push({x:-y/b/i,y:O*C})}}return r.filter(m=>m.x<1e3)}function Si(t,e){t.forEachNonZero((n,s,i)=>Math.abs(i)<=e?0:i)}function Kr(t,e,n,s,i){let o=1;for(let l of i)o*=n[l];let a=new L.SparseMatrix(o,o);for(let l=0;l<i.length;l++){let r=i[l],m=qt(n[r]),g=1;for(let f=0;f<l;f++)g*=n[i[f]];let C=L.SparseMatrix.eye(g);g=1;for(let f=l+1;f<i.length;f++)g*=n[i[f]];let c=L.SparseMatrix.eye(g),u=t[r],p=C.kroneckerProduct(m.z).kroneckerProduct(c);a.add(p.mul(u));for(let f=0;f<i.length;f++){let d=i[f];if(s.get(r,d)===1){let y=qt(n[d]),O=1;for(let v=0;v<f;v++)O*=n[i[v]];let b=L.SparseMatrix.eye(O);O=1;for(let v=f+1;v<i.length;v++)O*=n[i[v]];let h=L.SparseMatrix.eye(O),D=C.kroneckerProduct(m.x).kroneckerProduct(c).mmul(b.kroneckerProduct(y.x).kroneckerProduct(h));D.add(C.kroneckerProduct(m.y).kroneckerProduct(c).mul(-1).mmul(b.kroneckerProduct(y.y).kroneckerProduct(h))),D.add(C.kroneckerProduct(m.z).kroneckerProduct(c).mmul(b.kroneckerProduct(y.z).kroneckerProduct(h))),a.add(D.mul(e.get(r,d)/2))}}}return a}function Kn(t,e={}){let{lineWidth:n=1,frequency:s=400,from:i=0,to:o=10,nbPoints:a=1024,shape:l={kind:"gaussian"}}=e,r=K(t),m=n/s,g=tt(r,e);return(0,ji.generateSpectrum)(g,{generator:{from:i,to:o,nbPoints:a},peakOptions:{shape:l,width:m}})}var Mi=require("ml-hclust"),Ri=require("ml-matrix");function nt(t,e={}){let n=K(t),{chemicalShifts:s,couplingConstants:i,connectivity:o}=n,{frequency:a=400,maxClusterSize:l=8}=e,r=Qr(s,i,a),m=(0,Mi.agnes)(r,{method:"single",isDistanceMatrix:!0}),g=[],C=s.length;Qn(m,g,{maxClusterSize:l,force:!1,nSpins:C,connectivity:o});let c=tm(g,l),u=c.length,p=new Array(u);for(let 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Om(t,e){let{frequency:n=400,experiment:s}=e,{signals:i,nucleus:o}=t,a=ro(o,n),{x:l,y:r}=Xt(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 ro(t,e){return typeof t=="string"?fn(t,{nucleus:"1H",frequency:e}):t[0]===t[1]?`${e},${e}`:`${e},${fn(t[1],{nucleus:t[0],frequency:e})}`}var dn=[];for(let{label:t,value:e,names:n}of W)dn.push(t,e,...n);dn=dn.sort((t,e)=>e.length-t.length);function Yt(t){if(t=t.replace(/broad/g,""),t=t.replace(/br\.?/g,""),/^\s*$/.exec(t))return[];let e=new RegExp(dn.join("|"),"g"),n=t.match(e);return n?n.map(s=>s.trim()):[t]}function yn(t){let e=/ *(?<before>[^(]*?) *\( *(?<inside>.*?) *\) *(?<after>.*?) */.exec(t);return e?e.groups:{before:t,inside:"",after:""}}function hn(t,e={}){let{nucleus:n,frequency:s,logger:i}=e,o=yn(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,g=o.inside.split(/ *, */),C={delta:NaN,js:[]},c={from:r,to:m,signals:[C]},u=g.filter(y=>y.match(/^[0-9]+\s*H$/));u.length===1&&(c.integration=Number(u[0].replace("H","")));let p=g.filter(y=>y.match(/^([br ]*)\.*\s*[a-zA-Z]+\.*$/));if(p.length===1){let y=p[0];y==="m"?l?(C.delta=(r+m)/2,C.multiplicity=y):(C.delta=r,C.multiplicity=y):l||(C.delta=r,C.multiplicity=y)}else l?(C.delta=(r+m)/2,C.multiplicity="s"):(C.delta=r,C.multiplicity="s");let f=g.filter(y=>y.match(/(Hz|J|^[0-9.]+$)/)).map(y=>Number(y.replace(/J[0-9.]*\s*=/,"J =").replace(/[^0-9.]/g,""))),d=Yt(C.multiplicity||"");if(d.length===f.length)for(let y=0;y<d.length;y++)C.js?C.js.push({coupling:f[y],multiplicity:d[y]}):i.error(`A range has not couplings: ${t}`);if(c.from===c.to&&(c={...c,...It(C,{nucleus:n,frequency:s})}),isNaN(c.from)||isNaN(c.to)){i.error(`A range could not be parsed: ${t}`);return}return c}function xm(t,e={}){let{logger:n}=e,s={info:{dimension:1},ranges:[],acsString:t,normalized:t.replace(/\.\s*$/,"").replace(/[\r\n\t]/g," ").replace(/[;:]/g,",").replace(/\}/g,")").replace(/\{/g,"(").replace(/[\u2011\u2012\u2013\u2014\u2015\u2212]/g,"-")};return Sm(s),bm(s,e),n?.info(`Found: ${s.ranges.length} ranges`),s}function bm(t,e={}){let{logger:n}=e;for(let s of t.parts)if(s.toLowerCase().includes("nmr"))vm(t,s);else{t.info.frequency||(t.info.frequency=400,n?.warn("Frequency not defined, assuming 400 MHz")),t.info.nucleus||(t.info.nucleus="1H",n?.warn("Nucleus not defined, assuming 1H"));let i=hn(s,{...t.info,logger:n});i&&t.ranges.push(i)}}function vm(t,e){let n=yn(e),s=n.before.replace(/[ -]*nmr[ -]*/i,"").replace(/[ -]/g,"");if(/^[0-9]+[A-Z][a-z]?$/.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 Sm(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 ee=require("gyromagnetic-ratio");function Pm(t){if(ee.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 ee.gyromagneticRatio)if(n.includes(e))return n;return t}var Hn=require("ml-matrix");function se(t,e){let{nbCoefficients:n,nbInputs:s,nbPoints:i}=e;if(t.length<s+n+i)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=[];for(let g=0;g<s;g++){let C=new Float64Array(n);for(let c=0;c<n;c++)C[c]=t[g+c+i+1];o.push(C)}let a=new Hn.SVD(o),l=new Float64Array(s);for(let g=0;g<s;g++)l[g]=t[g+i];let r=a.solve(Hn.Matrix.from1DArray(l.length,1,l)).to1DArray(),{output:m=Float64Array.from(t)}=e;for(let g=0;g<i;g++){let C=0;for(let c=0;c<r.length;c++)C+=r[c]*m[c+i-g];m[i-g-1]=C}return{output:m,predicted:m.slice(0,i)}}var Dn=require("ml-matrix");function ie(t,e){let{nbCoefficients:n,nbInputs:s,nbPoints:i}=e;if(t.length<s+n+i)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=t.length-i-2,a=[];for(let C=0;C<s;C++){let c=new Float64Array(n);for(let u=0;u<n;u++)c[u]=t[o-C-u];a.push(c)}let l=new Dn.SVD(a),r=new Float64Array(s);for(let C=0;C<s;C++)r[C]=t[o-C+1];let m=l.solve(Dn.Matrix.from1DArray(r.length,1,r)).to1DArray(),{output:g=Float64Array.from(t)}=e;for(let C=0;C<i;C++){let c=0;for(let u=0;u<m.length;u++)c+=m[u]*g[o+1+C-u];g[o+C+2]=c}return{output:g,predicted:g.slice(o+2)}}var et=require("ml-gsd"),ht=require("ml-spectra-processing");function On(t,e){return en(t,{...e,convertTo:"hz"})}function le(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:g=!0,optimize:C=!1,factorLimits:c=4,realTopDetection:u=!0,shape:p={kind:"gaussian"},optimization:f={kind:"lm"},broadWidth:d=.25,sgOptions:y={},direction:O="positive"}=e,b=1/i/(t.x[1]-t.x[0]),h=Math.max(Math.round(b/2),5),{windowSize:D=h-h%2+1,polynomial:v=3}=y;if(!D)throw new xn({windowSize:D,ws:h,pointsPerHz:b,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[];n!==void 0&&s!==void 0&&(t=(0,ht.xyExtract)(t,{zones:[{from:n,to:s}]}));let H=jm(t.y,{noiseLevel:o,useSanPlot:m,thresholdFactor:a}),x={shape:p,frequency:i,broadWidth:d,optimize:C,factorLimits:c,maxCriteria:!0,sgOptions:{windowSize:D,polynomial:v},minMaxRatio:l,broadRatio:r,noiseLevel:H.positive,smoothY:g,optimization:f,realTopDetection:u};switch(O){case"positive":return ae(t,x);case"negative":return mo(t,H,x);case"both":return[...ae(t,x),...mo(t,H,x)];default:throw Error(`Unknown distribution ${O}`)}}function mo(t,e,n){return n.noiseLevel=e.negative,n.maxCriteria=!1,ae(t,n)}function ae(t,e){let{shape:n,frequency:s,broadWidth:i,optimize:o,maxCriteria:a,factorLimits:l,sgOptions:r,minMaxRatio:m,broadRatio:g,noiseLevel:C,smoothY:c,optimization:u,realTopDetection:p}=e,f=(0,et.gsd)(t,{sgOptions:r,maxCriteria:a,minMaxRatio:m,noiseLevel:C,smoothY:c,realTopDetection:p}),d=(0,et.setShape)(f,{output:f,shape:n}),y=i?(0,et.joinBroadPeaks)(d,{broadRatio:g,broadWidth:i,shape:n,optimization:u}).map(oe):d.map(oe);return On(o?(0,et.optimizePeaks)(t,y,{shape:n,factorLimits:l,optimization:u}).map(oe):y,{frequency:s})}function jm(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,ht.xNoiseSanPlot)(t,{factorStd:i}):o((0,ht.xAbsoluteMedian)(t)*i)}function oe(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 xn=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 ge=require("@lukeed/uuid"),yo=require("ml-spectra-processing");var go=require("@lukeed/uuid");function co(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,go.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 bn=["s","d","t","q","quint","h","sept","o","n"],Nm=2.5,Mm=1,Rm={jAxis:"x",intensity:"intensity"};function Fm(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 vn={compilePattern:(t,e={})=>{let{jAxisKey:n=Rm,symRatio:s=2.5}=e,i=Em(t,{...e,symRatio:s,maxError:Nm,iteration:1,jAxisKey:n});if(i.multiplicity="m",i.asymmetric=!0,Fm(i),i.symRank>=.95&&i.peaksComp.length<32){i.asymmetric=!1;let o,a,l,r=1,m=[];for(let g=0;g<9;g++){let C=zm(i,g),c=!1;if(C.length===1&&g===0)c=!0;else if(C.length<=1)continue;let u=km(C);a=2**g;let p=null,f=1;for(;!c&&(p=Tm(u,a))!==null&&f<400;){let d=new Array(p.length);r=1;for(let h=0;h<p.length;h++){d[h]=new Array(p[h]);for(let D=0;D<p[h];D++)d[h][D]=r++}m=[];let y=1;m.push(C[1].x-C[0].x),o=C[0].x,d[0].splice(0,1),d[1].splice(0,1),r=1;let O=2;for(l=2**g-1;m.length<g&&O<l&&r<C.length;){for(f+=1,y++;r<C.length&&d[r].length===0;)r++;if(r<C.length){m.push(C[r].x-C[0].x),d[r].splice(0,1),O++;for(let h=2;h<=y;h++){let D=0;for(let v=0;v<h;v++)D+=m[v];for(let v=1;v<d.length;v++)if(Math.abs(C[v].x-(o+D))<.25){d[v].splice(0,1),O++;break}}}}let b=Im(m);c=!0;for(let h=0;h<b.length;h++)b[h].intensity!==p[h]&&(c=!1)}c&&Am(i,m)}}for(let o of i.peaksComp)o.x/=i.observe,o.width*=i.observe;return i}};function Am(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].width*3,t.integralData.to=n[s-1].x/t.observe+n[s-1].width*3,t.maskPattern=t.mask2,t.multiplicity=wm(t,e),t.pattern=t.multiplicity}function wm(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:bn[i]}),s+=bn[i],i=1);let 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S=a.peaks[x];c[x]={x:S[i]*a.observe,intensity:S[o],width:S.width/a.observe}}for(let x=c.length-2;x>=0;x--)Math.abs(c[x].x-c[x+1].x)<.25&&(c[x].x=c[x].x*c[x].intensity+c[x+1].x*c[x+1].intensity,c[x].intensity=c[x].intensity+c[x+1].intensity,c[x].x/=c[x].intensity,c[x].intensity/=2,c[x].width+=c[x+1].width,c.splice(x+1,1));a.peaksComp=c;let u=c.length,p=new Array(u);a.mask=p;let f=0,d=c.length-1,y=a.delta*a.observe,O=[(c[0].x+c[u-1].x)/2,1],b=Math.min(Co(Math.abs(y-O[0])),e.maxError),h=0;for(let x=0;x<u;x++)p[x]=!0,h+=c[x].intensity;for(;f<=d;){if(p[f]=!0,p[d]=!0,f===d)u>2&&Math.abs(c[f].x-y)>b&&(p[f]=!1);else if(l=Math.max(c[f].intensity,c[d].intensity),r=Math.min(c[f].intensity,c[d].intensity),g=l/r,g>n)c[f].intensity===r?(p[f]=!1,d++):(p[d]=!1,f--);else{let 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fo=(t,e,n)=>({id:(0,ge.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.width*3/e,to:t.x+t.width*3/e,value:0},peaks:[{x:t.x,intensity:t.y,width:t.width}]});function ho(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:g=16,keepPeaks:C=!1,nucleus:c="1H"}=n,u={integrationSum:i,integralType:r,frequencyCluster:g,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=_t(t,e,u);if(a)for(let d=0;d<p.length;d++)Math.abs(p[d].integralData.value)<a&&p.splice(d,1);if(l){let d,y;for(let O=0;O<p.length;O++){p[O]=vn.compilePattern(p[O],{symRatio:s});let b=p[O];if(b.maskPattern&&b.multiplicity!=="m"&&b.multiplicity!==""){qm(b),d=0,y=0;let h=[];for(let D=b.maskPattern.length-1;D>=0;D--)if(y+=me(b.peaks[D],m),!b.maskPattern[D]){let 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