nmr-processing 11.2.1 → 11.2.2

package/nmr-processing.cjs

@@ -1,2 +1,2 @@
 "use strict";var Pl=Object.create;var Bt=Object.defineProperty;var Nl=Object.getOwnPropertyDescriptor;var Ml=Object.getOwnPropertyNames;var Al=Object.getPrototypeOf,Fl=Object.prototype.hasOwnProperty;var k=(t,e)=>{for(var n in e)Bt(t,n,{get:e[n],enumerable:!0})},Xt=(t,e,n,s)=>{if(e&&typeof e=="object"||typeof e=="function")for(let i of Ml(e))!Fl.call(t,i)&&i!==n&&Bt(t,i,{get:()=>e[i],enumerable:!(s=Nl(e,i))||s.enumerable});return t},P=(t,e,n)=>(Xt(t,e,"default"),n&&Xt(n,e,"default")),T=(t,e,n)=>(n=t!=null?Pl(Al(t)):{},Xt(e||!t||!t.__esModule?Bt(n,"default",{value:t,enumerable:!0}):n,t)),Rl=t=>Xt(Bt({},"__esModule",{value:!0}),t);var j={};k(j,{DatumKind:()=>et,Filters:()=>q,FiltersManager:()=>Le,MultiplicityPatterns:()=>B,RangeUtilities:()=>Ee,SignalKinds:()=>wl,SignalKindsToInclude:()=>Ht,XYAutoPeaksPickingWindowSizeError:()=>mn,apodization:()=>_,apodizationFilter:()=>On,carbonImpurities:()=>Dm,checkIntegralKind:()=>Et,checkMultiplet:()=>ae,checkMultiplicity:()=>Nm,couplingACSPatterns:()=>Dt,couplingPatterns:()=>at,findMultiplet:()=>kt,get13CAssignments:()=>Gl,get1HAssignments:()=>Ul,getAssignments:()=>Ea,getDatabase:()=>ym,getFrequency:()=>nn,getPeakDelta:()=>bn,getShiftX:()=>lt,getSpectrumErrorValue:()=>zt,impurities:()=>Pn,isEmptyMolecule:()=>wn,isMolfileNotEmpty:()=>kn,mapIntegrals:()=>Re,mapPeaks:()=>we,mapRanges:()=>ke,mapZones:()=>Xe,markSolventPeaks:()=>jm,normalizeNucleus:()=>Fr,optimizeSignals:()=>Hr,peakToXY:()=>Bl,peaksFilterImpurities:()=>Nn,peaksToXY:()=>Mn,predict:()=>L,predictSpectra:()=>br,protonImpurities:()=>Om,rangeFromSignal:()=>Ot,rangesToACS:()=>qa,rangesToXY:()=>rr,resurrect:()=>Pr,signalJoinCouplings:()=>bt,signalMultiplicityPattern:()=>St,signals2DToZ:()=>Ln,signalsToFID:()=>Or,signalsToRanges:()=>xt,signalsToXY:()=>Pt,simulate1D:()=>Wn,solventSuppression:()=>le,splitPatterns:()=>Ft,translateMultiplet:()=>Mm,updateIntegralsRelativeValues:()=>Ie,updateRanges:()=>qe,updateRangesRelativeValues:()=>ze,xBackwardLinearPrediction:()=>Jn,xForwardLinearPrediction:()=>Zn,xyAutoPeaksPicking:()=>$n,xyAutoRangesPicking:()=>_r,xyPeaksOptimization:()=>Jr,xyzAutoSignalsPicking:()=>te,xyzAutoZonesPicking:()=>Zr,xyzBidimensionalFFT:()=>fm,xyzJResAnalyzer:()=>mm});module.exports=Rl(j);P(j,require("gyromagnetic-ratio"),module.exports);var Il={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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Dr=Math.PI*2;function Or(t,e){let{lb:n=1,from:s=0,to:i=10,nbPoints:o=1024,frequency:l=400,maxClusterSize:a=8}=e,r=G(t);r.clusters=Q(r,{frequency:l,maxClusterSize:a});let m=K(r,{frequency:l}),g=new Float64Array(o),C=new Float64Array(o),c=Math.abs(i-s),u=o/(c*l),f=(0,Mi.xSequentialFill)({size:o,from:0,to:u});for(let h of m){let{x:H,y:O}=h,D=H*l*Dr;for(let x=0;x<o;x++)g[x]+=O*Math.cos(D*f[x]),C[x]+=O*Math.sin(D*f[x])}let{windowData:p,...d}=_({re:g,im:C},{pointsToShift:0,compose:{length:o,shapes:[{start:0,shape:{kind:"exponential",options:{dw:u/(o-1),lb:n}}}]}});return d}var tn=require("gyromagnetic-ratio");function nn(t,e){let{nucleus:n,frequency:s}=e;return xr(t,n),s*tn.gyromagneticRatio[t]/tn.gyromagneticRatio[n]}function xr(...t){let e=[];for(let n of t)n in tn.gyromagneticRatio||e.push(n);if(e.length!==0)throw new Error(`${e.join(" , ")} is not supported`)}async function br(t,e={}){let{logger:n,simulation:s={oneD:{},twoD:{}},prediction:i={}}=e,{spectra:o}=await 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jr(t,e){let{frequency:n=400,experiment:s}=e,{signals:i,nucleus:o}=t,l=Ai(o,n),{x:a,y:r}=Pt(i,{...e,frequency:l});return{data:{x:Array.from(a),re:Array.from(r),im:null},info:{nucleus:t.nucleus,dimension:1,isComplex:!1,originFrequency:l,baseFrequency:l,pulseSequence:"prediction",experiment:s,isFt:!0},ranges:{values:t.ranges}}}function Ai(t,e){return typeof t=="string"?nn(t,{nucleus:"1H",frequency:e}):t[0]===t[1]?`${e},${e}`:`${e},${nn(t[1],{nucleus:t[0],frequency:e})}`}var en=[];for(let{label:t,value:e,names:n}of B)en.push(t,e,...n);en=en.sort((t,e)=>e.length-t.length);function Ft(t){if(/^\s*$/.exec(t))return[];let e=new RegExp(en.join("|"),"g"),n=t.match(e);return n?n.map(s=>s.trim()):[t]}function sn(t){let e=/ *(?<before>[^(]*?) *\( *(?<inside>.*?) *\) *(?<after>.*?) */.exec(t);return e?e.groups:{before:t,inside:"",after:""}}function on(t,e={}){let{nucleus:n="1h",frequency:s=400}=e,i=sn(t);if(!i.before)return;let 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c=0;c<n;c++)C[c]=t[g+c+i+1];o.push(C)}let l=new ln.SVD(o),a=new Float64Array(s);for(let g=0;g<s;g++)a[g]=t[g+i];let r=l.solve(ln.Matrix.from1DArray(a.length,1,a)).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 an=require("ml-matrix");function Zn(t,e){let{nbCoefficients:n,nbInputs:s,nbPoints:i}=e;if(s>t.length-n-i)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=t.length-i-2,l=[];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];l.push(c)}let a=new an.SVD(l),r=new Float64Array(s);for(let C=0;C<s;C++)r[C]=t[o-C+1];let m=a.solve(an.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 tt=require("ml-gsd"),Ct=require("ml-spectra-processing");function rn(t,e){return Wt(t,{...e,convertTo:"hz"})}function $n(t,e){let{from:n,to:s,frequency:i,noiseLevel:o,thresholdFactor:l=3,minMaxRatio:a=.05,broadRatio:r=25e-5,useSanPlot:m=!1,smoothY:g=!0,optimize:C=!1,factorLimits:c=4,realTopDetection:u=!0,shape:f={kind:"gaussian"},optimization:p={kind:"lm"},broadWidth:d=.25,sgOptions:h={},direction:H="positive"}=e,O=1/i/(t.x[1]-t.x[0]),D=Math.max(Math.round(O/2),5),{windowSize:x=D-D%2+1,polynomial:N=3}=h;if(!x)throw new mn({windowSize:x,ws:D,pointsPerHz:O,frequency:i,x:t.x.slice(0,2),sgOptions:h,autoWindowSizeFormula:"ws - (ws % 2) + 1",pointsPerHzFormula:"1 / frequency / (x[1] - x[0])"});if(t.x.length<x)return[];n!==void 0&&s!==void 0&&(t=(0,Ct.xyExtract)(t,{zones:[{from:n,to:s}]}));let 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gn=["s","d","t","q","quint","h","sept","o","n"],Ir=1.5,wr=2.5,kr=1,zi={jAxis:"x",intensity:"intensity"};function Tr(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 cn={compilePattern:(t,e={})=>{let{jAxisKey:n=zi}=e,s=Wr(t,{maxError:wr,iteration:1,jAxisKey:n});if(s.multiplicity="m",s.asymmetric=!0,Tr(s),s.symRank>=.95&&s.peaksComp.length<32){s.asymmetric=!1;let i,o,l,a=1,r=[];for(let m=0;m<9;m++){let g=Yr(s,m),C=!1;if(g.length===1&&m===0)C=!0;else if(g.length<=1)continue;let c=Br(g);o=Math.pow(2,m);let u=null,f=1;for(;!C&&(u=Xr(c,o))!==null&&f<400;){let p=new Array(u.length);a=1;for(let O=0;O<u.length;O++){p[O]=new Array(u[O]);for(let D=0;D<u[O];D++)p[O][D]=a++}r=[];let d=1;r.push(g[1].x-g[0].x),i=g[0].x,p[0].splice(0,1),p[1].splice(0,1),a=1;let 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S=l.peaks[y];c[y]={x:S[i]*l.observe,intensity:S[o],width:S.width/l.observe}}for(let y=c.length-2;y>=0;y--)Math.abs(c[y].x-c[y+1].x)<.25&&(c[y].x=c[y].x*c[y].intensity+c[y+1].x*c[y+1].intensity,c[y].intensity=c[y].intensity+c[y+1].intensity,c[y].x/=c[y].intensity,c[y].intensity/=2,c[y].width+=c[y+1].width,c.splice(y+1,1));l.peaksComp=c;let u=c.length,f=new Array(u);l.mask=f;let p=0,d=c.length-1,h=l.delta*l.observe,H=[(c[0].x+c[u-1].x)/2,1];e=ki(Math.abs(h-H[0]));let O=0;for(let y=0;y<u;y++)f[y]=!0,O+=c[y].intensity;for(;p<=d;){if(f[p]=!0,f[d]=!0,p===d)u>2&&Math.abs(c[p].x-h)>e&&(f[p]=!1);else if(a=Math.max(c[p].intensity,c[d].intensity),r=Math.min(c[p].intensity,c[d].intensity),g=a/r,g>Ir)c[p].intensity===r?(f[p]=!1,d++):(f[d]=!1,p--);else{let 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e=t*2.5;return e<.75&&(e=.75),e>3&&(e=3),e}function Yr(t,e){let n=JSON.parse(JSON.stringify(t.peaksComp)),s=0,i=0;for(let l of n)s+=l.intensity;s=Math.pow(2,e)/s,t.mask2=t.mask.slice();let o=t.mask2.length-1;for(let l=n.length-1;l>=0;l--){for(n[l].intensity*=s;o>=0&&!t.mask2[o];)o--;n[l].intensity<.75?(n.splice(l,1),t.mask2[o]=!1):i+=n[l].intensity,o--}i=Math.pow(2,e)/i;for(let l=n.length-1;l>=0;l--)n[l].intensity*=i;return n}function Ti(t,e=[]){let n=0,s=0,i;if(e.length>0)for(let o=0;o<t.length;o++)e[o]&&(i=Ei(t[o]),n+=i,s+=i*t[o].x);else for(let o of t)i=Ei(o),n+=i,s+=i*o.x;return s/n}function Ei(t){return Math.abs(t.intensity*t.width*1.57)}function Lr(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 qi=(t,e,n)=>({id:(0,Qn.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 Bi(t,e,n={}){let{integrationSum:s=100,joinOverlapRanges:i=!0,clean:o=.4,compile:l=!0,integralType:a="sum",frequency:r=400,frequencyCluster:m=16,keepPeaks:g=!1,nucleus:C="1H"}=n,c={integrationSum:s,integralType:a,frequencyCluster:m,frequency:r,nucleus:C};if(e.length===0)return[];t.x[0]>t.x[1]&&(t.x=t.x.reverse(),t.y=t.y.reverse());let u=Rt(t,e,c);if(o)for(let p=0;p<u.length;p++)Math.abs(u[p].integralData.value)<o&&u.splice(p,1);if(l){let p,d;for(let h=0;h<u.length;h++){u[h]=cn.compilePattern(u[h]);let H=u[h];if(H.maskPattern&&H.multiplicity!=="m"&&H.multiplicity!==""){Lr(H),p=0,d=0;let O=[];for(let D=H.maskPattern.length-1;D>=0;D--)if(d+=Kn(H.peaks[D],r),!H.maskPattern[D]){let 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n=$n(t,e.peakPicking);return n=Nn(n,e.impurities),Bi(t,n,e.ranges)}var Yi=require("ml-gsd");function Jr(t,e,n){let{frequency:s}=n,i=Yt(e,{frequency:s}),o=(0,Yi.optimizePeaks)(t,i,n);return rn(o,{frequency:s,output:o})}var Li=require("@lukeed/uuid");function Cn(t){let e=[];for(let n of t){let s=[Number.MAX_VALUE,0],i=[Number.MAX_VALUE,0];for(let o of n.peaks||[])o.minX<s[0]&&(s[0]=o.minX),o.maxX>s[1]&&(s[1]=o.maxX),o.minY<i[0]&&(i[0]=o.minY),o.maxY>i[1]&&(i[1]=o.maxY);e.push({id:(0,Li.v4)(),x:{from:s[0],to:s[1]},y:{from:i[0],to:i[1]},signals:[n]})}return e}function Zr(t,e){let n=te(t,e);return Cn(n)}var eo=require("@lukeed/uuid"),so=require("is-any-array"),fn=T(require("ml-matrix-convolution")),io=T(require("ml-matrix-peaks-finder")),oo=T(require("ml-simple-clustering"));var _i=require("@lukeed/uuid"),{parse:Ur,stringify:Vr}=JSON;function un(t,e={}){let{output:n=Ur(Vr(t))}=e;for(let s of n)"id"in s||(s.id=(0,_i.v4)());return n}var Zi=require("ml-levenberg-marquardt"),Ui=require("ml-peak-shape-generator"),pn=[-1,-1,-1,0,0,1,1,1],ne=[-1,0,1,-1,1,-1,0,1],$r=[-2,-2,-2,-2,-2,-1,-1,0,0,1,1,2,2,2,2,2],Gr=[-2,-1,0,1,2,-2,2,-2,2,-2,2,-2,-1,0,1,2];function Vi(t,e){let{nCols:n,absoluteData:s,originalData:i,minX:o,maxX:l,minY:a,maxY:r}=e;for(let m=0;m<t.length;m++){let g=Math.round(t[m].x),C=Math.round(t[m].y),c=g+C*n,{index:u,isMax:f}=Ji(s,{xIndex:g,yIndex:C,nCols:n,shell:1});c=f?u:Ji(s,{xIndex:g,yIndex:C,nCols:n,shell:2}).index;let p=Kr(i,{nCols:n,index:c,minY:a,maxY:r,minX:o,maxX:l});t[m]=Object.assign(t[m],p)}return t}function Ji(t,e){let{xIndex:n,yIndex:s,shell:i,nCols:o}=e,l=n+s*o,[a,r]=i>1?[$r,Gr]:[pn,ne],m=!1;for(let g=0;g<a.length;g++){let C=n+a[g],c=s+r[g];if(t[C+c*o]>=t[l]){m=!0;let u=C+c*o;for(let f=0;f<ne.length;f++){let p=C+pn[f],d=c+ne[f];if(t[p+d*o]>t[u]){m=!1;break}}m&&(l=u)}}return{index:l,isMax:m}}function Kr(t,e){let{nCols:n,index:s,minY:i,maxY:o,minX:l,maxX:a}=e,r=t.length/n,m=(a-l)/(n-1),g=(o-i)/(r-1),C=s%n,c=(s-C)/n,u=1,f=1,p=Number.MIN_SAFE_INTEGER,d=new Array(pn.length+1),h=new Array(pn.length+1);for(let S=-1,b=0;S<2;S++)for(let v=-1;v<2;v++,h[b]=b++){let A=t[C+v+(c+S)*n];p<A&&(p=A),d[u+v+(f+S)*3]=A}for(let S=0;S<d.length;S++)d[S]/=p;let H=[u+1,f+1,1.5,1,1],O=[u-1,f-1,-1.5,.001,.001],D=[u,f,d[u+f*3],.2,.2],x=[1e-4,1e-4,.001,.001,.001],N=Qr(m,g,3),y=(0,Zi.levenbergMarquardt)({x:h,y:d},N,{damping:1.5,maxIterations:100,errorTolerance:1e-8,initialValues:D,gradientDifference:x,maxValues:H,minValues:O}).parameterValues;return{x:y[0]+C-1,y:y[1]+c-1,z:y[2]*p}}function Qr(t,e,n){let s=new Ui.Gaussian2D;return i=>o=>{let l=i.length/5,a=0,r=o%n,m=(o-r)/n;for(let g=0;g<l;g++)s.fwhm={x:i[g+3*l],y:i[g+4*l]},a+=i[g+2*l]*s.fct((r-i[g])*t,(m-i[g+l])*e);return a}}function Gi(t={}){let{sigma:e=1.4,xLength:n=9,yLength:s=9}=t,i=-40/$i(0,0,e),o=(n-1)/2,l=(s-1)/2,a=new Array(n);for(let 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Nt={delta:{init:t=>t.signal.delta,min:t=>t.signal.delta-t.shape.fwhm*2,max:t=>t.signal.delta+t.shape.fwhm*2,gradientDifference:()=>.002},intensity:{init:t=>t.signal.intensity||1,min:()=>0,max:()=>1.5,gradientDifference:()=>.001},fwhm:{init:t=>t.shape.fwhm,min:t=>t.shape.fwhm*.25,max:t=>t.shape.fwhm*4,gradientDifference:t=>t.shape.fwhm*.002},mu:{init:t=>t.shape.mu||.5,min:()=>0,max:()=>1,gradientDifference:()=>.01},coupling:{init:t=>t.jCoupling.coupling,min:t=>t.jCoupling.coupling*.8,max:t=>t.jCoupling.coupling*1.2,gradientDifference:()=>.01}};function ct(t,e){let{frequency:n,maxClusterSize:s=1}=e,i=mt(t),o=G(i);o.clusters=Q(o,{frequency:n,maxClusterSize:s});let l=K(o,e).filter(r=>r.x<1e3),a=l.reduce((r,m)=>m.y>r?m.y:r,Number.MIN_SAFE_INTEGER);for(let r of l)r.y/=a;return l}var pi=["init","min","max","gradientDifference"];function yi(t,e,n,s){let 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Dr=Math.PI*2;function Or(t,e){let{lb:n=1,from:s=0,to:i=10,nbPoints:o=1024,frequency:l=400,maxClusterSize:a=8}=e,r=G(t);r.clusters=Q(r,{frequency:l,maxClusterSize:a});let m=K(r,{frequency:l}),g=new Float64Array(o),C=new Float64Array(o),c=Math.abs(i-s),u=o/(c*l),f=(0,Mi.xSequentialFill)({size:o,from:0,to:u});for(let h of m){let{x:H,y:O}=h,D=H*l*Dr;for(let x=0;x<o;x++)g[x]+=O*Math.cos(D*f[x]),C[x]+=O*Math.sin(D*f[x])}let{windowData:p,...d}=_({re:g,im:C},{pointsToShift:0,compose:{length:o,shapes:[{start:0,shape:{kind:"exponential",options:{dw:u/(o-1),lb:n}}}]}});return d}var tn=require("gyromagnetic-ratio");function nn(t,e){let{nucleus:n,frequency:s}=e;return xr(t,n),s*tn.gyromagneticRatio[t]/tn.gyromagneticRatio[n]}function xr(...t){let e=[];for(let n of t)n in tn.gyromagneticRatio||e.push(n);if(e.length!==0)throw new Error(`${e.join(" , ")} is not supported`)}async function br(t,e={}){let{logger:n,simulation:s={oneD:{},twoD:{}},prediction:i={}}=e,{spectra:o}=await 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jr(t,e){let{frequency:n=400,experiment:s}=e,{signals:i,nucleus:o}=t,l=Ai(o,n),{x:a,y:r}=Pt(i,{...e,frequency:l});return{data:{x:Array.from(a),re:Array.from(r),im:null},info:{nucleus:t.nucleus,dimension:1,isComplex:!1,originFrequency:l,baseFrequency:l,pulseSequence:"prediction",experiment:s,isFt:!0},ranges:{values:t.ranges}}}function Ai(t,e){return typeof t=="string"?nn(t,{nucleus:"1H",frequency:e}):t[0]===t[1]?`${e},${e}`:`${e},${nn(t[1],{nucleus:t[0],frequency:e})}`}var en=[];for(let{label:t,value:e,names:n}of B)en.push(t,e,...n);en=en.sort((t,e)=>e.length-t.length);function Ft(t){if(/^\s*$/.exec(t))return[];let e=new RegExp(en.join("|"),"g"),n=t.match(e);return n?n.map(s=>s.trim()):[t]}function sn(t){let e=/ *(?<before>[^(]*?) *\( *(?<inside>.*?) *\) *(?<after>.*?) */.exec(t);return e?e.groups:{before:t,inside:"",after:""}}function on(t,e={}){let{nucleus:n="1h",frequency:s=400}=e,i=sn(t);if(!i.before)return;let 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c=0;c<n;c++)C[c]=t[g+c+i+1];o.push(C)}let l=new ln.SVD(o),a=new Float64Array(s);for(let g=0;g<s;g++)a[g]=t[g+i];let r=l.solve(ln.Matrix.from1DArray(a.length,1,a)).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 an=require("ml-matrix");function Zn(t,e){let{nbCoefficients:n,nbInputs:s,nbPoints:i}=e;if(s>t.length-n-i)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=t.length-i-2,l=[];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];l.push(c)}let a=new an.SVD(l),r=new Float64Array(s);for(let C=0;C<s;C++)r[C]=t[o-C+1];let m=a.solve(an.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 tt=require("ml-gsd"),Ct=require("ml-spectra-processing");function rn(t,e){return Wt(t,{...e,convertTo:"hz"})}function $n(t,e){let{from:n,to:s,frequency:i,noiseLevel:o,thresholdFactor:l=3,minMaxRatio:a=.05,broadRatio:r=25e-5,useSanPlot:m=!1,smoothY:g=!0,optimize:C=!1,factorLimits:c=4,realTopDetection:u=!0,shape:f={kind:"gaussian"},optimization:p={kind:"lm"},broadWidth:d=.25,sgOptions:h={},direction:H="positive"}=e,O=1/i/(t.x[1]-t.x[0]),D=Math.max(Math.round(O/2),5),{windowSize:x=D-D%2+1,polynomial:N=3}=h;if(!x)throw new mn({windowSize:x,ws:D,pointsPerHz:O,frequency:i,x:t.x.slice(0,2),sgOptions:h,autoWindowSizeFormula:"ws - (ws % 2) + 1",pointsPerHzFormula:"1 / frequency / (x[1] - x[0])"});if(t.x.length<x)return[];n!==void 0&&s!==void 0&&(t=(0,Ct.xyExtract)(t,{zones:[{from:n,to:s}]}));let 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rn(o?(0,tt.optimizePeaks)(t,h,{shape:n,factorLimits:a,optimization:u}).map(Un):h,{frequency:s})}function Rr(t,e){let{noiseLevel:n,useSanPlot:s,thresholdFactor:i}=e,o=l=>typeof l=="number"?{positive:l,negative:-l}:l;return n?o(n):s?(0,Ct.xNoiseSanPlot)(t,{factorStd:i}):o((0,Ct.xAbsoluteMedian)(t)*i)}function Un(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 mn=class extends Error{constructor(n){super("windowSize must be an odd integer >= 5, check data property of this error for contextual information");this.data=n}};var Qn=require("@lukeed/uuid"),Xi=require("ml-spectra-processing");var Ii=require("@lukeed/uuid");function wi(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,Ii.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 gn=["s","d","t","q","quint","h","sept","o","n"],Ir=1.5,wr=2.5,kr=1,zi={jAxis:"x",intensity:"intensity"};function Tr(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 cn={compilePattern:(t,e={})=>{let{jAxisKey:n=zi}=e,s=Wr(t,{maxError:wr,iteration:1,jAxisKey:n});if(s.multiplicity="m",s.asymmetric=!0,Tr(s),s.symRank>=.95&&s.peaksComp.length<32){s.asymmetric=!1;let i,o,l,a=1,r=[];for(let m=0;m<9;m++){let g=Yr(s,m),C=!1;if(g.length===1&&m===0)C=!0;else if(g.length<=1)continue;let c=Br(g);o=Math.pow(2,m);let u=null,f=1;for(;!C&&(u=Xr(c,o))!==null&&f<400;){let p=new Array(u.length);a=1;for(let O=0;O<u.length;O++){p[O]=new Array(u[O]);for(let D=0;D<u[O];D++)p[O][D]=a++}r=[];let d=1;r.push(g[1].x-g[0].x),i=g[0].x,p[0].splice(0,1),p[1].splice(0,1),a=1;let 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S=l.peaks[y];c[y]={x:S[i]*l.observe,intensity:S[o],width:S.width/l.observe}}for(let y=c.length-2;y>=0;y--)Math.abs(c[y].x-c[y+1].x)<.25&&(c[y].x=c[y].x*c[y].intensity+c[y+1].x*c[y+1].intensity,c[y].intensity=c[y].intensity+c[y+1].intensity,c[y].x/=c[y].intensity,c[y].intensity/=2,c[y].width+=c[y+1].width,c.splice(y+1,1));l.peaksComp=c;let u=c.length,f=new Array(u);l.mask=f;let p=0,d=c.length-1,h=l.delta*l.observe,H=[(c[0].x+c[u-1].x)/2,1];e=ki(Math.abs(h-H[0]));let O=0;for(let y=0;y<u;y++)f[y]=!0,O+=c[y].intensity;for(;p<=d;){if(f[p]=!0,f[d]=!0,p===d)u>2&&Math.abs(c[p].x-h)>e&&(f[p]=!1);else if(a=Math.max(c[p].intensity,c[d].intensity),r=Math.min(c[p].intensity,c[d].intensity),g=a/r,g>Ir)c[p].intensity===r?(f[p]=!1,d++):(f[d]=!1,p--);else{let y=Math.abs(c[p].x-h),S=Math.abs(c[d].x-h);Math.abs(y-S)<e?(m=Math.min(c[p].intensity,c[d].intensity),C=Math.min(c[p].width,c[d].width),c[p].intensity=m,c[d].intensity=m,c[p].width=C,c[d].width=C,H=[H[0]+(c[d].x+c[p].x)/2,H[1]+1]):Math.max(y,S)===S?(f[d]=!1,p--):(f[p]=!1,d++)}if(p++,d--,n===1&&(h=Ti(c,f),isNaN(h)))return l.symRank=0,l;e=ki(Math.abs(h-H[0]/H[1]))}for(let y=u-1;y>=0;y--)f[y]===!1&&c.splice(y,1);if(h=Ti(c),isNaN(h))return l.symRank=0,l;l.delta=h/l.observe;let D=0,x=0;if(c.length>1){for(let y=Math.ceil(c.length/2)-1;y>=0;y--)D+=(3+Math.min(Math.abs(c[y].x-h),Math.abs(c[c.length-1-y].x-h)))/(3+Math.max(Math.abs(c[y].x-h),Math.abs(c[c.length-1-y].x-h)))*c[y].intensity,x+=c[y].intensity;D/=x}else c.length===1&&(D=1);let N=0;for(let y of c)N+=y.intensity;if(D-=(O-N)/O*.12,D>.8&&D<.97&&n<2)return Gn(l,kr,2,s);if(c.length>1){let y;for(let S=Math.ceil(c.length/2)-1;S>=0;S--)y=(c[S].x-c[c.length-1-S].x)/2,c[S].x=h+y,c[c.length-1-S].x=h-y}return l.symRank=D,l}function ki(t){let e=t*2.5;return e<.75&&(e=.75),e>3&&(e=3),e}function Yr(t,e){let n=JSON.parse(JSON.stringify(t.peaksComp)),s=0,i=0;for(let l of n)s+=l.intensity;s=Math.pow(2,e)/s,t.mask2=t.mask.slice();let o=t.mask2.length-1;for(let l=n.length-1;l>=0;l--){for(n[l].intensity*=s;o>=0&&!t.mask2[o];)o--;n[l].intensity<.75?(n.splice(l,1),t.mask2[o]=!1):i+=n[l].intensity,o--}i=Math.pow(2,e)/i;for(let l=n.length-1;l>=0;l--)n[l].intensity*=i;return n}function Ti(t,e=[]){let n=0,s=0,i;if(e.length>0)for(let o=0;o<t.length;o++)e[o]&&(i=Ei(t[o]),n+=i,s+=i*t[o].x);else for(let o of t)i=Ei(o),n+=i,s+=i*o.x;return s/n}function Ei(t){return Math.abs(t.intensity*t.width*1.57)}function Lr(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 qi=(t,e,n)=>({id:(0,Qn.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 Bi(t,e,n={}){let{integrationSum:s=100,joinOverlapRanges:i=!0,clean:o=.4,compile:l=!0,integralType:a="sum",frequency:r=400,frequencyCluster:m=16,keepPeaks:g=!1,nucleus:C="1H"}=n,c={integrationSum:s,integralType:a,frequencyCluster:m,frequency:r,nucleus:C};if(e.length===0)return[];t.x[0]>t.x[1]&&(t.x=t.x.reverse(),t.y=t.y.reverse());let u=Rt(t,e,c);if(o)for(let p=0;p<u.length;p++)Math.abs(u[p].integralData.value)<o&&u.splice(p,1);if(l){let p,d;for(let h=0;h<u.length;h++){u[h]=cn.compilePattern(u[h]);let H=u[h];if(H.maskPattern&&H.multiplicity!=="m"&&H.multiplicity!==""){Lr(H),p=0,d=0;let O=[];for(let D=H.maskPattern.length-1;D>=0;D--)if(d+=Kn(H.peaks[D],r),!H.maskPattern[D]){let x=H.peaks.splice(D,1)[0];O.push({x:x.x,y:x.intensity,width:x.width}),H.mask.splice(D,1),H.mask2.splice(D,1),H.maskPattern.splice(D,1),H.nbPeaks--,p+=Kn(x,r)}if(O.length>0){p=p*H.integralData.value/d,H.integralData.value-=p;let D=[];for(let N=O.length-1;N>=0;N--)D.push(O[N]);c.integrationSum=Math.abs(p);let x=Rt(t,D,c);for(let N of x)u.push(N)}}}Wi(u,s)}if(u.sort((p,d)=>d.delta-p.delta),o)for(let p=u.length-1;p>=0;p--)Math.abs(u[p].integralData.value)<o&&u.splice(p,1);let f=[];for(let p=0;p<u.length;p++){let d=u[p],h={id:(0,Qn.v4)(),from:d.integralData.from,to:d.integralData.to,integration:d.integralData.value},H={delta:d.delta,kind:d.kind||"signal",multiplicity:d.multiplicity};g&&(H.peaks=d.peaks.map(O=>{let D={y:O.intensity,...O};return delete D.intensity,D})),d.nmrJs&&(H.js=d.nmrJs),h.signals=[H],f[p]=h}return i&&(f=wi(f)),f}function Rt(t,e,n={}){let{frequencyCluster:s=16,integrationSum:i=100,integralType:o="sum",frequency:l=400,nucleus:a="1H"}=n,r=qi(e[0],l,a),m,g=[],C={x:Number.MIN_SAFE_INTEGER},c=s/l;for(let u of e){if(Math.abs(u.x-C.x)>c)r=qi(u,l,a),u.kind&&(r.kind=u.kind),g.push(r);else{let f=u.x+u.width/l;r.stopX=Math.max(r.stopX,f),r.startX=Math.min(r.startX,f),r.nbPeaks++,r.peaks.push({x:u.x,intensity:u.y,width:u.width}),r.integralData.from=Math.min(r.integralData.from,u.x-u.width*3/l),r.integralData.to=Math.max(r.integralData.to,u.x+u.width*3/l),u.kind&&(r.kind=u.kind)}C=u}for(let u of g){m=u.peaks;let f=u.integralData,p=0,d=0;for(let h of m){let H=Kn(h,l);p+=h.x*H,d+=H}u.delta=p/d,o==="sum"?f.value=(0,Xi.xyIntegration)(t,{from:f.from,to:f.to}):f.value=d}return i>0&&Wi(g,i),g}function Kn(t,e){return Math.abs(t.intensity*t.width/e*1.57)}function Wi(t,e){let n=0,s=0;for(let i of t)s+=Math.abs(Math.round(i.integralData.value));if(s!==e){n=e/s;for(let i of t)i.integralData.value*=n}}function _r(t,e){let n=$n(t,e.peakPicking);return n=Nn(n,e.impurities),Bi(t,n,e.ranges)}var Yi=require("ml-gsd");function Jr(t,e,n){let{frequency:s}=n,i=Yt(e,{frequency:s}),o=(0,Yi.optimizePeaks)(t,i,n);return rn(o,{frequency:s,output:o})}var Li=require("@lukeed/uuid");function Cn(t){let e=[];for(let n of t){let s=[Number.MAX_VALUE,0],i=[Number.MAX_VALUE,0];for(let o of n.peaks||[])o.minX<s[0]&&(s[0]=o.minX),o.maxX>s[1]&&(s[1]=o.maxX),o.minY<i[0]&&(i[0]=o.minY),o.maxY>i[1]&&(i[1]=o.maxY);e.push({id:(0,Li.v4)(),x:{from:s[0],to:s[1]},y:{from:i[0],to:i[1]},signals:[n]})}return e}function Zr(t,e){let n=te(t,e);return Cn(n)}var eo=require("@lukeed/uuid"),so=require("is-any-array"),fn=T(require("ml-matrix-convolution")),io=T(require("ml-matrix-peaks-finder")),oo=T(require("ml-simple-clustering"));var _i=require("@lukeed/uuid"),{parse:Ur,stringify:Vr}=JSON;function un(t,e={}){let{output:n=Ur(Vr(t))}=e;for(let s of n)"id"in s||(s.id=(0,_i.v4)());return n}var Zi=require("ml-levenberg-marquardt"),Ui=require("ml-peak-shape-generator"),pn=[-1,-1,-1,0,0,1,1,1],ne=[-1,0,1,-1,1,-1,0,1],$r=[-2,-2,-2,-2,-2,-1,-1,0,0,1,1,2,2,2,2,2],Gr=[-2,-1,0,1,2,-2,2,-2,2,-2,2,-2,-1,0,1,2];function Vi(t,e){let{nCols:n,absoluteData:s,originalData:i,minX:o,maxX:l,minY:a,maxY:r}=e;for(let m=0;m<t.length;m++){let g=Math.round(t[m].x),C=Math.round(t[m].y),c=g+C*n,{index:u,isMax:f}=Ji(s,{xIndex:g,yIndex:C,nCols:n,shell:1});c=f?u:Ji(s,{xIndex:g,yIndex:C,nCols:n,shell:2}).index;let p=Kr(i,{nCols:n,index:c,minY:a,maxY:r,minX:o,maxX:l});t[m]=Object.assign(t[m],p)}return t}function Ji(t,e){let{xIndex:n,yIndex:s,shell:i,nCols:o}=e,l=n+s*o,[a,r]=i>1?[$r,Gr]:[pn,ne],m=!1;for(let g=0;g<a.length;g++){let C=n+a[g],c=s+r[g];if(t[C+c*o]>=t[l]){m=!0;let u=C+c*o;for(let f=0;f<ne.length;f++){let p=C+pn[f],d=c+ne[f];if(t[p+d*o]>t[u]){m=!1;break}}m&&(l=u)}}return{index:l,isMax:m}}function Kr(t,e){let{nCols:n,index:s,minY:i,maxY:o,minX:l,maxX:a}=e,r=t.length/n,m=(a-l)/(n-1),g=(o-i)/(r-1),C=s%n,c=(s-C)/n,u=1,f=1,p=Number.MIN_SAFE_INTEGER,d=new Array(pn.length+1),h=new Array(pn.length+1);for(let S=-1,b=0;S<2;S++)for(let v=-1;v<2;v++,h[b]=b++){let A=t[C+v+(c+S)*n];p<A&&(p=A),d[u+v+(f+S)*3]=A}for(let S=0;S<d.length;S++)d[S]/=p;let H=[u+1,f+1,1.5,1,1],O=[u-1,f-1,-1.5,.001,.001],D=[u,f,d[u+f*3],.2,.2],x=[1e-4,1e-4,.001,.001,.001],N=Qr(m,g,3),y=(0,Zi.levenbergMarquardt)({x:h,y:d},N,{damping:1.5,maxIterations:100,errorTolerance:1e-8,initialValues:D,gradientDifference:x,maxValues:H,minValues:O}).parameterValues;return{x:y[0]+C-1,y:y[1]+c-1,z:y[2]*p}}function Qr(t,e,n){let s=new Ui.Gaussian2D;return i=>o=>{let l=i.length/5,a=0,r=o%n,m=(o-r)/n;for(let g=0;g<l;g++)s.fwhm={x:i[g+3*l],y:i[g+4*l]},a+=i[g+2*l]*s.fct((r-i[g])*t,(m-i[g+l])*e);return a}}function Gi(t={}){let{sigma:e=1.4,xLength:n=9,yLength:s=9}=t,i=-40/$i(0,0,e),o=(n-1)/2,l=(s-1)/2,a=new Array(n);for(let r=0;r<n;r++){a[r]=new Array(s);for(let m=0;m<s;m++)a[r][m]=$i(r-o,m-l,e)*i}return a}var $i=(t,e,n)=>{let s=-(Math.pow(t,2)+Math.pow(e,2))/2/Math.pow(n,2);return-(1/Math.PI/Math.pow(n,4))*(1+s)*Math.exp(s)};function Ki(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 Qi(t){let e=em(t),n=t.slice(),s;for(let l=n.length-1;l>=0;l--){let a=n[l];if(a.peaks&&a.peaks.length>1&&e[l][1]++,e[l][0]===1){let r=to(n,e,a,-1,!0);r>=0&&(e[l][1]+=2,e[r][1]+=2)}}for(let l=n.length-1;l>=0;l--){let a=n[l];e[l][0]===0&&(s=nm(n,e,a,!0),e[l][1]+=s)}let i=0;for(let l=n.length-1;l>=0;l--)e[l][0]!==0&&e[l][1]>2&&(i++,i+=tm(n,e,n[l],e[l])),e[l][1]>=2&&e[l][0]===0&&i++;let o=new Array(i);i--;for(let l=n.length-1;l>=0;l--)(e[l][0]!==0&&e[l][1]>2||e[l][0]===0&&e[l][1]>1)&&(o[i--]=n[l]);return o}function tm(t,e,n,s){let 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m=t.length-1;m>=0;m--)r=t[m],e[m][0]!==0&&(Math.abs(r.x.delta-n.x.delta)<.05?(i++,s&&e[m][1]++,l.push(m),o+=r.x.delta):Math.abs(r.y.delta-n.y.delta)<.05&&(i++,s&&e[m][1]++,a.push(m),o+=r.y.delta));if(o/=l.length+a.length+4,l.length>0)for(let m=l.length-1;m>=0;m--)t[l[m]].x.delta=o;if(a.length>0)for(let m=a.length-1;m>=0;m--)t[a[m]].y.delta=o;return n.x.delta=o,n.y.delta=o,i}function to(t,e,n,s,i){for(let o=t.length-1;o>=0;o--)if(e[o][0]===s&&sm(n,t[o],i)<.05){if(i){let l=n.x.delta,a=t[o].x.delta;t[o].y.delta=l,n.y.delta=a}else{let l=(t[o].x.delta+n.x.delta)/2,a=(t[o].y.delta+n.y.delta)/2;t[o].x.delta=l,t[o].y.delta=a,n.x.delta=l,n.y.delta=a}return o}return-1}function em(t){let e=new Array(t.length);for(let n=t.length-1;n>=0;n--)if(e[n]=[0,0],Math.abs(t[n].x.delta-t[n].y.delta)<=.05){e[n][1]=1;let s=(t[n].x.delta*2+t[n].y.delta)/3;t[n].x.delta=s,t[n].y.delta=s}else t[n].x.delta-t[n].y.delta>0?e[n][0]=1:e[n][0]=-1;return e}function sm(t,e,n){return 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ie=T(require("ml-matrix")),It=require("ml-spectra-processing");function go(t,e){let{digitalFilterValue:n=0}=e,s=new Float64Array(t.re),i=new Float64Array(t.im),o=Math.floor(n),l=0;o+=0;let a=new Float64Array(s.length),r=new Float64Array(i.length);return a.set(s.slice(o)),a.set(s.slice(l,o),s.length-o),r.set(i.slice(o)),r.set(i.slice(l,o),i.length-o),{re:a,im:r}}var se=require("ml-spectra-processing");function co(t,e){let{digitalFilterValue:n=0}=e,s=t.re.length,i=new Float64Array(t.re),o=new Float64Array(t.im),l=(0,se.xMean)(t.re.slice(s*.75>>0,s-n)),a=(0,se.xMean)(t.im.slice(s*.75>>0,s-n));for(let r=n;r<s-n;r++)i[r]-=l,o[r]-=a;return{re:i,im:o}}function dn(t,e){let{factor:n=2,digitalFilterValue:s=0}=e,i=e.nbPoints||2**Math.round(Math.log2(t.re.length*n)),o;s>0?o=Math.floor(s):o=0;let{re:l,im:a}=t,r=new Float64Array(i),m=new Float64Array(i),g=Math.min(i,l.length);return 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