npm - nmr-processing - Versions diffs - 11.7.0 → 11.7.1 - Mend

nmr-processing 11.7.0 → 11.7.1

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@@ -1,2 +1,2 @@
 var Jo=Object.defineProperty;var A=(t,e)=>{for(var n in e)Jo(t,n,{get:e[n],enumerable:!0})};export*from"gyromagnetic-ratio";var Uo={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}]}},ae=Uo;var 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s"]},{label:"triplet",value:"t",multiplicity:3,names:[]},{label:"doublet",value:"d",multiplicity:2,names:[]},{label:"quartet",value:"q",multiplicity:4,names:[]},{label:"quintet",value:"i",acs:"quint",multiplicity:5,names:["quint","qui","qnt","pentet","pnt","pent"]},{label:"sextet",value:"h",multiplicity:6,names:["x","sxt","sext","hexuplet"]},{label:"septet",value:"p",acs:"sept",multiplicity:7,names:["sept","spt","heptet","hpt","hept"]},{label:"octet",value:"o",multiplicity:8,names:["oct"]},{label:"nonet",value:"n",multiplicity:9,names:["non"]},{label:"massive",value:"m",multiplicity:null,names:[]}];q.sort((t,e)=>t.multiplicity!==null&&e.multiplicity!==null?t.multiplicity-e.multiplicity:Number.MAX_SAFE_INTEGER);var pt=q.map(t=>t.value),xt=q.map(t=>t.acs||t.value);var Vo=["solvent","h2o","tms"];function le(t,e={}){let{error:n=.025,remove:s=!1}=e;if(e.solvent){let{solvent:i}=e;i==="(cd3)2so"&&(i="dmso"),i==="meod"&&(i="cd3od");let o=ae[i];for(let a of Vo){let l=o[a];Go(t,l,{error:n,remove:s,name:a})}}return t}function Go(t,e,n){let{name:s,error:i,remove:o}=n,a,l,r,m=e.length;for(;m--;)for(a=t.length;a--;)l=i+t[a].width,r=Math.abs(e[m].shift-t[a].x),r<l&&(o?t.splice(a,1):t[a].kind=s)}import{generateSpectrum as ta}from"spectrum-generator";function re(t,e){return e in t}var{parse:$o,stringify:Ko}=JSON;function bt(t,e){let{frequency:n,convertTo:s,output:i=$o(Ko(t))}=e,o=Qo(s,n);for(let a of i)if(a.width=o(a.width),re(a,"shape")){let l=a.shape;l.fwhm&&(l.fwhm=o(l.fwhm))}return i}function Qo(t,e){switch(t){case"ppm":return n=>n/e;case"hz":return n=>n*e;default:throw new Error(`Does not support convert to ${t}`)}}function vt(t,e){return bt(t,{...e,convertTo:"ppm"})}function me(t,e){let{frequency:n,nbPoints:s=1024,shape:i}=e;if(!n)throw new Error("frequency is mandatory");let o=vt(t,{frequency:n});return ta(o,{generator:{...na(o,e),nbPoints:s,shape:i}})}function na(t,e){if("to"in e&&"from"in e)return{from:e.from,to:e.to};t.sort((a,l)=>a.x-l.x);let n=t[0],s=t[t.length-1],{from:i=n.x-n.width*2/e.frequency,to:o=s.x+s.width*2/e.frequency}=e;return{from:i,to:o}}import{addMissingShape as ea}from"ml-gsd";import{getShape1D as sa}from"ml-peak-shape-generator";function Nu(t,e){let n=ea([t])[0],s=sa(n.shape).getFactor(),{from:i=n.x-t.width*s/e.frequency,to:o=n.x+t.width*s/e.frequency}=e;return me([t],{...e,from:i,to:o})}import{v4 as ra}from"@lukeed/uuid";import Ce from"ml-tree-set";function ge(t){let{restrictionByCS:e,predictions:n,targets:s,useIntegrationRestriction:i}=t,{tolerance:o,chemicalShiftRestriction:a}=e,l=Math.abs(o),r={};for(let m in n){let g=n[m];if(g.error&&(g.error=Math.abs(g.error)),r[m]=[],s)for(let C in s){let c=s[C],{nbAtoms:u}=g,{integration:p}=c;if(i&&p>0?u-p<1:!0)if(!a||typeof g.delta>"u")r[m].push(C);else{let f=l;g.error&&(f=Math.max(f,g.error));let y=c.signals&&c.signals.length>0?c.signals[0].delta:(c.to+c.from)/2;Math.abs(g.delta-y-l)<4*l&&r[m].push(C)}}r[m].push("*")}return r}function ce(t,e){let{useIntegrationRestriction:n,diaIDPeerPossibleAssignment:s,nbAllowedUnAssigned:i,restrictionByCS:o,predictions:a,targets:l}=e,{useChemicalShiftScore:r}=o,m=0,g=t.length,C={},c=[];for(let f=0;f<t.length;f++){let y=t[f];y&&y!=="*"&&(c.push(f),C[y]||(C[y]=[]),C[y].push(s[f])),y==="*"&&m++}if(m>i)return 0;let u=Object.keys(C);if(u.length===0)return 0;if(n)for(let f of u){let y=C[f],O=0;for(let h of y){let D=a[h];O+=D.allHydrogens}let{integration:b}=l[f];if(O-b>=.5)return 0}let p=r?ia(t,e):1,d=m/g;return p-d}function ia(t,e){let{tolerance:n}=e.restrictionByCS,{diaIDPeerPossibleAssignment:s,predictions:i,targets:o}=e,a=0,l=0;for(let r=0;r<t.length;r++){let m=t[r];if(m&&m!=="*"){l++;let g=s[r],C=i[g],c=o[m],u=n;if(C.error&&(u=Math.max(C.error,n)),typeof C.delta>"u")a+=1;else{let p=c.signals&&c.signals.length>0?c.signals[0].delta:(c.to+c.from)/2,d=Math.abs(C.delta-p);d<u?a+=1:(d=Math.abs(d-u),a+=-.25/u*d+1)}}}return l>0&&(a/=l),a}function on(t,e,n,s){let{nSources:i,restrictionByCS:o,timeout:a,timeStart:l,maxSolutions:r,targets:m,predictions:g,lowerBoundScore:C,nbAllowedUnAssigned:c,possibleAssignmentMap:u,useIntegrationRestriction:p,diaIDPeerPossibleAssignment:d}=t;if(Date.now()-l>a)return s;let f=d[e],y=u[f];for(let O of y){n[e]=O;let b=ce(n,{useIntegrationRestriction:p,diaIDPeerPossibleAssignment:d,nbAllowedUnAssigned:c,restrictionByCS:o,predictions:g,targets:m});if(b===0){O==="*"&&(n[e]=null);continue}e===i-1&&b>=C?oa(s,{predictions:g,partial:n,score:b,maxSolutions:r}):e<i-1&&on({nSources:i,restrictionByCS:o,timeout:a,timeStart:l,maxSolutions:r,targets:m,predictions:g,lowerBoundScore:C,nbAllowedUnAssigned:c,possibleAssignmentMap:u,useIntegrationRestriction:p,diaIDPeerPossibleAssignment:d},e+1,JSON.parse(JSON.stringify(n)),s)}}function oa(t,e){let{score:n,maxSolutions:s,partial:i,predictions:o}=e;t.nSolutions++;let a={assignment:JSON.parse(JSON.stringify(i)),score:n/aa(i,o)};t.nSolutions>=s?a.score>t.solutions.last().score&&(t.solutions.pollLast(),t.solutions.add(a)):(t.solutions.add(a),t.nSolutions++)}function aa(t,e){let n=Object.keys(e).length,s=new Set(t),i=n-s.size;return i>0?2*i:1}var ue=(t,e)=>e.score-t.score;async function St(t){let{restrictionByCS:e={},useIntegrationRestriction:n,timeout:s,minScore:i,nbAllowedUnAssigned:o,maxSolutions:a,targets:l,joinedSignals:r}=t,{tolerance:m=1,useChemicalShiftScore:g=!1,chemicalShiftRestriction:C=!0}=e,c={solutions:new Ce(ue),nSolutions:0},u=r.length,p={};for(let h of r){let D=h.diaIDs[0],v=h.atoms[0];p[D]={...h,diaIDIndex:v,allHydrogens:h.nbAtoms}}let d=ge({restrictionByCS:{tolerance:m,useChemicalShiftScore:g,chemicalShiftRestriction:C},useIntegrationRestriction:n,predictions:p,targets:l}),f=Object.keys(d),y=la(u);c={solutions:new Ce(ue),nSolutions:0};let O=Date.now();on({nSources:u,restrictionByCS:{tolerance:m,useChemicalShiftScore:g,chemicalShiftRestriction:C},timeout:s,timeStart:O,targets:l,predictions:p,maxSolutions:a,lowerBoundScore:i,nbAllowedUnAssigned:o,possibleAssignmentMap:d,diaIDPeerPossibleAssignment:f,useIntegrationRestriction:n},0,y,c);let b=[];for(let h of c.solutions.elements){let{assignment:D,score:v}=h,H=JSON.parse(JSON.stringify(l));for(let x=0;x<D.length;x++){let S=H[D[x]];S.diaIDs||(S.diaIDs=[]),D[x]&&S.diaIDs.push(f[x])}b.push({score:v,assignment:Object.values(H)})}return b}function la(t,e=null){let n=new Array(t);for(let s=0;s<t;s++)n[s]=e;return n}function ma(t){for(let e of t){if(!e.atoms)throw new Error("signal has not atoms property");if(!e.diaIDs)throw new Error("signal has not diaIDs property");if(!e.nbAtoms)throw new Error("signal has not nbAtoms property")}}function ga(t){for(let e of t)if(e.integration===void 0)throw new Error("ranges has not integration property")}async function Lu(t,e,n={}){let{restrictionByCS:s,minScore:i=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:l=6e3,predictionOptions:r={}}=n;if(!e)throw new Error("It is needed a OCL molecule instance to assign");let{spectra:m}=await L(e,{predictOptions:{H:r}}),g=m.proton?.joinedSignals||[];ga(t),ma(g);let C={};for(let c of t){let{id:u=ra()}=c;C[u]=JSON.parse(JSON.stringify(c))}return St({restrictionByCS:s,timeout:l,minScore:i,nbAllowedUnAssigned:a,maxSolutions:o,targets:C,joinedSignals:g,useIntegrationRestriction:!0})}import{v4 as ca}from"@lukeed/uuid";function Ca(t){for(let e of t){if(!e.atoms)throw new Error("signal has not atoms property");if(!e.diaIDs)throw new Error("signal has not diaIDs property");if(!e.nbAtoms)throw new Error("signal has not nbAtoms property")}}function ua(t){for(let e of t)e.integration===void 0&&(e.integration=0);return t}async function $u(t,e,n={}){let{restrictionByCS:s={},minScore:i=1,maxSolutions:o=10,nbAllowedUnAssigned:a=0,timeout:l=6e3,predictionOptions:r={}}=n;if(!e)throw new Error("It is needed a OCL molecule instance to assign");let{spectra:m}=await L(e,{predictOptions:{C:r}}),g=m.carbon?.joinedSignals||[];Ca(g);let C=ua(t),c={};for(let u of C){let{id:p=ca()}=u;c[p]=JSON.parse(JSON.stringify(u))}return St({restrictionByCS:s,timeout:l,minScore:i,nbAllowedUnAssigned:a,maxSolutions:o,targets:c,joinedSignals:g,useIntegrationRestriction:!1})}import{ensureHeterotopicChiralBonds as yl}from"openchemlib-utils";import Ee from"ml-tree-set";import{getConnectivityMatrix as ol}from"openchemlib-utils";import{TopicMolecule as Ua}from"openchemlib-utils";import{v4 as an}from"@lukeed/uuid";import{agnes as ha}from"ml-hclust";import{Matrix as Ha}from"ml-matrix";import{Molecule as fe}from"openchemlib/full";import{v4 as pa}from"@lukeed/uuid";var{parse:fa,stringify:da}=JSON;function Pt(t,e={}){let n=e.output||fa(da(t));for(let s of 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S={id:an(),z:100},P={id:an(),x:{},y:{}};for(let N in H){let j=H[N].oclID;S[N]=d[N][j].delta,P[N].delta=d[N][j].delta,P[N].diaIDs=[j],P[N].atoms=d[N][j].atoms}P.peaks=[S],f[x]=P}}r&&ba(f,{paths:m,signalsByDiaID:d});let y=Object.values(f),O=va(y,{joinDistance:l,from:n,to:s});return{nuclei:pe({from:n,to:s}),joinedSignals:y,signals:xa(y),zones:O}}function Oa(t,e){let{fromLabel:n,toLabel:s,minLength:i,maxLength:o}=e,a=t.diaIDs,l=t.moleculeWithH,r=t.distanceMatrix,m=fe.getAtomicNoFromLabel(n),g=fe.getAtomicNoFromLabel(s),C=[];for(let c=0;c<l.getAllAtoms();c++){let u={oclID:a[c],paths:[]};for(let p=0;p<l.getAllAtoms();p++){if(c===p||l.getAtomicNo(p)!==g||l.getAtomicNo(c)!==m)continue;let d=r[c][p];d>=i&&d<=o&&u.paths.push({from:c,to:p})}C.push(u)}return C}function xa(t){let e=[];for(let n of t)for(let s of n.x.atoms||[])for(let i of n.y.atoms||[]){let o=JSON.parse(JSON.stringify(n));o.x.atoms=[s],o.y.atoms=[i],e.push(o)}return Pt(e)}function ba(t,e){let{paths:n=[],signalsByDiaID:s}=e;for(let i of n){if(i.paths.length<1)continue;let o=i.oclID;if(!s.x[o]||t[`${o}-${o}`])continue;let a={x:{},y:{}},l={z:1};for(let r of["x","y"])l[r]=s[r][o].delta,a[r].delta=s[r][o].delta,a[r].diaIDs=[o],a[r].atoms=s[r][o].atoms;a.peaks=[l],t[`${i.oclID}-${i.oclID}`]=a}}function va(t,e){if(t.length<1)return[];let{joinDistance:n,from:s,to:i}=e,o=new Ha(t.map(p=>[p.x.delta,p.y.delta])),a=o.minColumn(0),l=o.maxColumn(0),r=o.minColumn(1),m=o.maxColumn(1);o.mulColumn(0,1/(l-a)),o.mulColumn(1,1/(m-r));let g=Math.sqrt((n[s]/(l-a))**2+(n[i]/(m-r))**2),C=ha(o.to2DArray(),{method:"centroid"}),c=de([C],g),u=[];for(let p of c){let d=[];p.isLeaf&&d.push(t[p.index]);for(let f of p.children)for(let y of f.indices())d.push(t[y]);u.push({id:an(),...Sa(d,{joinDistance:n,from:s,to:i}),signals:d})}return u}function Sa(t,e){let{joinDistance:n,from:s,to:i}=e,o=Number.MAX_SAFE_INTEGER,a=Number.MAX_SAFE_INTEGER,l=Number.MIN_SAFE_INTEGER,r=Number.MIN_SAFE_INTEGER;for(let m of t)m.x.delta<o&&(o=m.x.delta),m.x.delta>l&&(l=m.x.delta),m.y.delta<a&&(a=m.y.delta),m.y.delta>r&&(r=m.y.delta);return{x:{from:o-n[s],to:l+n[s]},y:{from:a-n[i],to:r+n[i]}}}function de(t,e){let n=t.length;for(let s=0;s<t.length;s++){let i=t[s];i.height>e&&(t.push(...i.children),t.splice(s--,1))}return t.length<n?de(t,e):t}async function ye(t,e){let{minLength:n=2,maxLength:s=3,joinDistance:i={H:.05,C:.5},includeDiagonal:o=!0}=e;return Q(t,{...e,from:"H",to:"H",minLength:n,maxLength:s,joinDistance:i,includeDiagonal:o})}import{v4 as Fa}from"@lukeed/uuid";import{v4 as ja}from"@lukeed/uuid";var ln={};for(let{value:t,multiplicity:e,names:n}of q){e&&(ln[t]=e-1);for(let s of n)e&&(ln[s]=e-1)}var W=ln;function jt(t,e={}){let{nucleus:n="1h",frequency:s=400}=e,{tolerance:i=Pa(n)/s}=e,o=0,{js:a=[],multiplicity:l}=t;if(a.length>0)for(let r of a){let{coupling:m,multiplicity:g="d"}=r;o+=W[g]*m/s}else l==="m"?o=16/s:(l==="b"||l==="br s")&&(o=7/s);return o=i+o/2,{from:t.delta-o,to:t.delta+o}}function Pa(t){switch(t.toLocaleLowerCase()){case"1h":return 1.5;case"13C":return 3;default:return 2}}function Na(t){for(let e of t)if(!e.nbAtoms)throw new Error("nbAtoms is mandatory")}function Nt(t,e={}){Na(t);let{tolerance:n=.05,frequency:s=400}=e,i=t.map(l=>({original:l}));i.forEach(l=>{let r=jt(l.original,{frequency:s,tolerance:n});l.from=r.from,l.to=r.to}),i=i.sort((l,r)=>l.from-r.from);let o=[],a={};for(let l of i)a.from===void 0||l.from>a.to?(a={id:ja(),from:l.from,to:l.to,integration:l.original.nbAtoms,signals:[l.original]},o.push(a)):(a.integration+=l.original.nbAtoms,l.to>a.to&&(a.to=l.to),a.signals.push(l.original));return o}import Ra from"cross-fetch";import{Molecule as Ma}from"openchemlib/full";function he(t){return t.getAllAtoms()<1}function He(t){return t?.match(/V[23]0/)?!he(Ma.fromMolfile(t)):!1}async function De(t,e){if(!He(t))return{nucleus:"13C",joinedSignals:[],signals:[],ranges:[]};let{webserviceURL:n}=e,s=await Ra(n,{headers:{accept:"application/json","content-type":"application/json"},body:JSON.stringify({molfile:t}),method:"POST"});if(s.status>=400)throw new Error(s.statusText);return(await s.json()).data}function Oe(t,e,n){let{maxSphereSize:s,atomLabel:i}=n,o=[];for(let a=0;a<t.length;a++){let l=t[a];if(i&&l.atomLabel!==i)continue;let r,m=null;for(let C=s;C>=0;C--)if(e[C]?.[l.hoses[C]]){r=e[C][l.hoses[C]],m=C;break}let g={diaIDs:[l.idCode],delta:r?r[0]:null,atoms:[a],nbAtoms:1,level:m,statistic:r&&r.length>1?{mean:r[1],sd:r[2],min:r[3],max:r[4],nb:r[5]}:void 0};o.push(g)}return o}function Aa(t){if(!t.atoms)throw new Error("There is not atoms");if(!t.diaIDs)throw new Error("There is not diaIDs");if(!t.nbAtoms)throw new Error("There is not nbAtoms")}async function xe(t,e={}){let{database:n,webserviceURL:s="https://nmr-prediction.service.zakodium.com/v1/predict/carbon"}=e;if(t.molecule.getAllAtoms()===0)return{nucleus:"13C",joinedSignals:[],signals:[],ranges:[]};if(!n){let C=t.toMolfile();return De(C,{webserviceURL:s})}let i=n.length-1,{maxSphereSize:o=i}=e;o>i&&(o=i);let a=t.hoseCodes,l=t.diaIDsAndInfo.map((C,c)=>({...C,hoses:a[c]})),r=Oe(l,n,{maxSphereSize:o,atomLabel:"C"}),m=wa(r),g=Ia(m);return{nucleus:"13C",joinedSignals:g,signals:m,ranges:Nt(g)}}function wa(t){let e=[];for(let n of t){let{nbAtoms:s,atoms:i,delta:o,diaIDs:a,statistic:l}=n,r={id:Fa(),delta:o??NaN,atoms:i,diaIDs:a,multiplicity:"s",nbAtoms:s,statistic:l,js:[]};e.push(r)}return e}function Ia(t){let e={};for(let n of t){Aa(n);let s=n.diaIDs[0];e[s]?(e[s].nbAtoms+=n.nbAtoms,e[s].atoms.push(...n.atoms)):e[s]=JSON.parse(JSON.stringify(n))}return Pt(Object.values(e))}async function be(t,e){let{minLength:n=2,maxLength:s=3,joinDistance:i={H:.05,C:.5}}=e;return Q(t,{...e,from:"H",to:"C",minLength:n,maxLength:s,joinDistance:i})}async function ve(t,e){let{minLength:n=1,maxLength:s=1,joinDistance:i={H:.05,C:.5}}=e;return Q(t,{...e,from:"H",to:"C",minLength:n,maxLength:s,joinDistance:i})}import{v4 as Wa}from"@lukeed/uuid";import _a from"cross-fetch";import Za from"form-data";import{v4 as Xa}from"@lukeed/uuid";import{xSum as Ba,xMean as Ne}from"ml-spectra-processing";import{xSum as ka}from"ml-spectra-processing";function Se(t,e){let n=t.reduce((s,i)=>{if(isNaN(W[i]))throw new Error(`pattern ${i} is not in ${Object.keys(W).join(" ")}`);return s+W[i]},0);if(!pt[n])throw new Error(`The joined pattern from ${t.join(",")} doesn't exist`);return e?.acsFormat?xt[n]:pt[n]}var rn=(t,e)=>t.localeCompare(e),Ta=(t,e)=>rn(t.diaIDs.sort(rn).join(" "),e.diaIDs.sort(rn).join(" ")),je=(t,e,n)=>Math.abs(t.coupling-e.coupling)<n,Ea=(t,e,n)=>Ta(t,e)===0&&je(t,e,n);function Rt(t,e={}){let{tolerance:n=.05,ignoreDiaIDs:s=!1,acsFormat:i=!1}=e;return!t.js||t.js.length<2?t:s?(qa(t),Pe(t,je,{tolerance:n,acsFormat:i})):(za(t),Pe(t,Ea,{tolerance:n,acsFormat:i}))}function Pe(t,e,n){let{tolerance:s,acsFormat:i}=n;t.js.sort((l,r)=>r.coupling-l.coupling);let o=[t.js[0]],a=[o];for(let l=1;l<t.js.length;l++){let r=t.js[l];e(o[o.length-1],r,s)?o.push(r):(o=[r],a.push(o))}t.js=[];for(let l of a){let r="";try{r=Se(l.filter(d=>d.multiplicity).map(d=>d.multiplicity),{acsFormat:i})}catch{t.js.push(...l);continue}let m=ka(l.map(d=>d.coupling))/l.length,g=Mt(l.filter(d=>d.atoms).map(d=>d.atoms).flat()),C=Mt(l.filter(d=>d.assignment).map(d=>d.assignment).flat()).join(" "),c=Mt(l.filter(d=>d.diaIDs).map(d=>d.diaIDs).flat()),u=Mt(l.map(d=>d.pathLength)),p={coupling:m,multiplicity:r};c.length===1&&(p.diaIDs=c),u.length===1&&u[0]&&(p.pathLength=u[0]),C.length>0&&(p.assignment=C),g.length>0&&(p.atoms=g),t.js.push(p)}return t}function Mt(t){let e=new Set;for(let n of t)e.add(n);return Array.from(e)}function za(t){if(!t.js)throw new Error("there is not js");for(let e of t.js)if(!e.diaIDs)throw new Error("there is not diaIDs")}function qa(t){if(!t.js)throw new Error("there is not js")}var Me=(t,e)=>t.localeCompare(e),Ya=(t,e)=>{let n=`${t.diaIDs.join(" ")}${t.pathLength}`,s=`${e.diaIDs.join(" ")}${e.pathLength}`;return Me(n,s)};function La(t){for(let e of t){if(!e.js)throw new Error("there is not js");if(!e.diaIDs)throw new Error("there is not diaIDs");for(let n of e.js){if(!n.diaIDs)throw new Error("there is not diaIDs");if(!n.pathLength)throw new Error("there is not pathLength")}}}function Re(t,e={}){La(t);let{joinCouplings:n={}}=e,{tolerance:s,ignoreDiaIDs:i}=n,o=JSON.parse(JSON.stringify(t)),a={};for(let r of o){r.js=r.js.sort(Ya);let g=`${r.diaIDs.join(" ")} ${r.js.map(C=>`${C.diaIDs.join(" ")} ${C.pathLength}`).sort(Me).join(" ")}`;a[g]||(a[g]=[]),a[g].push(r)}let l=[];return Object.values(a).forEach(r=>{let m=[];for(let c=0;c<r[0].js.length;c++){let u=r[0].js[c];m.push({diaIDs:u.diaIDs,pathLength:u.pathLength,multiplicity:u.multiplicity,coupling:Ne(r.map(p=>p.js[c].coupling))})}let g={id:Xa(),nbAtoms:Ba(r.map(c=>c.nbAtoms||0)),delta:Ne(r.map(c=>c.delta)),diaIDs:r[0].diaIDs,atoms:r.map(c=>c.atoms||[]).flat(),js:m},C=r.map(c=>c.assignment).filter(c=>c).join(" ");C.length>0&&(g.assignment=C),l.push(g)}),l=l.map(r=>{let m=Rt(r,{tolerance:s,ignoreDiaIDs:i});return m.js&&(m.multiplicity=m.js.length>0?m.js.map(g=>g.multiplicity).join(""):"s"),m}).sort((r,m)=>r.delta-m.delta),l}async function Fe(t,e={}){if(t.molecule.getAllAtoms()===0)return{nucleus:"1H",joinedSignals:[],signals:[],ranges:[]};let{cache:n}=e,s;if(n&&(s=n(t.idCode)),s===void 0){let a=new Za;a.append("molfile",t.toMolfile()),s=await(await _a("https://www.nmrdb.org/service/predictor",{method:"POST",body:a})).text(),n&&n(t.idCode,s)}let i=Ja(s,t),o=Re(i);return{nucleus:"1H",joinedSignals:o,signals:i,ranges:Nt(o)}}function Ja(t,e){if(t.includes("ERR"))throw Error(`Spinus optimization: ${t}`);let n=e.diaIDs,s=e.distanceMatrix,i=t.split(`
-`).filter(a=>a),o=[];for(let a of i){let l=a.split("	"),r=l.slice(4),m=Number(l[0])-1,g={id:Wa(),atoms:[m],diaIDs:[n[m]],nbAtoms:1,delta:Number(l[2]),js:[]};if(!g.js)throw new Error("For atom js property was not added");for(let C=0;C<r.length;C+=3){let c=Number(r[C])-1;g.js.push({coupling:Number(r[C+2]),atoms:[c],diaIDs:[n[c]],multiplicity:"d",pathLength:s[m][c]}),g.js.sort((u,p)=>p.coupling-u.coupling)}o.push(g)}return o}function mn(t,e){if(t in e)return!0;let n="hsqc"in e||"hmbc"in e;return t==="C"?n:t==="H"?n||"cosy"in e:!1}var Va={cosy:{predictor:ye,required:["H"],message:"Proton prediction is missing so COSY could not be generated."},hsqc:{predictor:ve,required:["H","C"],message:"Carbon and / or proton prediction is missing so HSQC could not be generated."},hmbc:{predictor:be,required:["H","C"],message:"Carbon and / or proton prediction is missing so HMBC could not be generated."}};async function L(t,e={}){let{logger:n,joinDistance:s={H:.05,C:.5},predictOptions:i={H:{},C:{},hsqc:{},hmbc:{},cosy:{}}}=e,o=new Ua(t),a=mn("H",i)?await Fe(o,{...i?.H}):void 0,l=mn("C",i)?await xe(o,i?.C):void 0,r={},m=o.diaIDs,g={};Ae(a,m)&&(g.H=a,"H"in i&&(r.proton=a)),Ae(l,m)&&(g.C=l,"C"in i&&(r.carbon=l));for(let C in i){if(C==="H"||C==="C")continue;let{predictor:c,required:u,message:p}=Va[C];u.every(d=>d in g)?r[C]=await c(o,{predictions:g,joinDistance:s,...i[C]}):n&&n.warn(p)}return{diaIDs:o.diaIDs,hoses:o.hoseCodes,distanceMatrix:o.distanceMatrix,moleculeWithHydrogens:o.moleculeWithH,groupedDiaIDs:o.getGroupedDiastereotopicAtomIDs(),molfile:o.toMolfile(),molfileWithH:o.toMolfileWithH(),spectra:r}}function Ae(t,e=[]){if(!t||t.ranges.length===0)return!1;let{signals:n}=t;for(let s of n)if(!s.diaIDs?.every(o=>e.includes(o)))return!1;return!0}import{getCorrelationDelta as Ga}from"nmr-correlation";function we(t,e){let{restrictionByCS:n,predictions:s,targets:i}=e,{tolerance:o,chemicalShiftRestriction:a}=n,l=Object.keys(s);for(let r of l){let m=o[r],g=s[r],C=i[r];t[r]||(t[r]={});for(let c in g){let u=g[c];if(t[r][c]=[],C)for(let p in C){let d=C[p],{nbAtoms:f,protonsCount:y}=u,{integration:O,protonsCount:b}=d;if(O?r==="H"?f-O<1:b.length>0?b.some(D=>y===D):!0:!0)if(!a||typeof u.delta>"u")t[r][c].push(p);else{let D=Ga(d);if(D===void 0)throw new Error("Correlation has not delta");Math.abs(u.delta-D-m)<4*m&&t[r][c].push(p)}}t[r][c].push("*")}}return t}import{getCorrelationDelta as Ka}from"nmr-correlation";function $a(t,e,n){let s=t[0],{H:i=[]}=e[s].attachment,o=[{targetIDs:[s],attachments:new Set(i)}];for(let a=1;a<t.length;a++){let l=t[a],r=e[l],{H:m=[]}=r.attachment,g=!0;for(let C of o)if(m.some(u=>C.attachments.has(u))){g=!1,C.targetIDs.push(l);for(let u of m)C.attachments.add(u);break}g&&o.push({targetIDs:[l],attachments:new Set(m)})}return o.map(a=>({atomType:"C",targetIDs:a.targetIDs,integration:n?Array.from(a.attachments).reduce((l,r)=>n[r].integration+l,0):0}))}var Ie=$a;function ke(t,e){let{diaIDPeerPossibleAssignment:n,infoByAtomTypes:s,restrictionByCS:i,predictions:o,targets:a,correlations:l}=e,{tolerance:r,useChemicalShiftScore:m}=i,g=0,C=0,c={},u={},p=Object.keys(t);for(let H of p){let x=0,{nbAllowedUnAssigned:S}=s[H],P={},N=t[H]||[];c[H]=P,u[H]=[],C+=N.length;for(let j=0;j<N.length;j++){let R=N[j];R&&R!=="*"&&(u[H].push(j),P[R]||(P[R]=[]),P[R].push(n[H][j])),R==="*"&&x++}if(x>S)return 0;g+=x}let d={};for(let H in c)d[H]=Object.keys(c[H]);let f=Object.values(d);if(f.reduce((H,x)=>x.length===0?H+1:H,0)===f.length)return 0;let y=tl.bind({},o),O=[];for(let H in t)if(H==="C"&&d[H].length>0)O.push(...Ie(d[H],a[H],l));else for(let x of d[H])O.push({atomType:H,targetIDs:[x],integration:a.H[x].integration});for(let H of O){let{integration:x,atomType:S}=H;if(x===void 0||isNaN(x))continue;let P=0;for(let N of 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R=j.diaIDs[0],F=j.atoms[0],M=ll[H](n,F);N+=j.nbAtoms*M,y[H][R]={...j,diaIDIndex:F,allHydrogens:j.nbAtoms*M,protonsCount:M,pathLength:d[F]}}for(let j in y[H])y[H][j].allHydrogens*=100/N;f[H]={nSources:P.length,currentIndex:0,nbAllowedUnAssigned:a[H]||0}}O=we(O,{restrictionByCS:s,predictions:y,targets:c}),b={};for(let H in O)b[H]=Object.keys(O[H]);let D=ml(p,f,h);p={solutions:new Ee(ze),nSolutions:0};let v=Date.now();for(let H of D)gn({currentAtomTypes:h,restrictionByCS:s,timeout:i,timeStart:v,targets:c,predictions:y,correlations:r,maxSolutions:l,lowerBoundScore:u,possibleAssignmentMap:O,diaIDPeerPossibleAssignment:b},f,H,p)}return rl({store:p,spectra:e,diaIDPeerPossibleAssignment:b,targets:c})}function rl(t){let{store:e,spectra:n,diaIDPeerPossibleAssignment:s,targets:i}=t,{solutions:o}=e,a={},l=Object.keys(i);for(let m of l){let g=i[m];for(let C in g){let c=g[C];for(let u of c.link){let p=u.signal.id;a[p]||(a[u.signal.id]=Te(p,n))}}}let r=[];for(let m of o.elements){let g=JSON.parse(JSON.stringify(n)),{assignment:C,score:c}=m,u=Object.keys(C);for(let p of u){let d=i[p],f=C[p];for(let y=0;y<f.length;y++){let O=f[y];if(O==="*"||!O)continue;let b=d[O],h=s[p][y];for(let D of b.link){let{spectrumIndex:v,elementIndex:H,signalIndex:x}=a[D.signal.id],S=g[v];if(_(S)){let{ranges:P}=S,j=P[H].signals[x];if(j.diaIDs||(j.diaIDs=[]),j.diaIDs.includes(h))continue;j.diaIDs.push(h)}else{let P=D.axis,N=S.zones[H].signals[x];if(N[P].diaIDs||(N[P].diaIDs=[]),N[P].diaIDs?.includes(h))continue;N[P].diaIDs?.push(h)}}}}r.push({score:c,assignment:g})}return r}function ml(t,e,n){return t.nSolutions>0?t.solutions.elements.map(s=>{let i=s.assignment;for(let o of n)i[o]=Xe(e[o].nSources);return i}):gl(e,n)}function gl(t,e){let n={},s=Object.keys(t);for(let i of s){let o=e.includes(i)?null:"*";n[i]=Xe(t[i].nSources,o)}return[n]}function Xe(t,e=null){let n=new Array(t);for(let s=0;s<t;s++)n[s]=e;return n}async function 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n=dl(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 Ze=fl;function dl(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 t9(t,e={}){let{restrictionByCS:n={},justAssign:s,minScore:i=.01,maxSolutions:o=10,nbAllowedUnAssigned:a,timeout:l=6e3,predictionOptions:r={},predictions:m={},correlation:g={}}=e,{tolerance:C={H:.2,C:1},useChemicalShiftScore:c=!1,chemicalShiftRestriction:u=!0}=n,p=t.molecule;if(!p)throw new Error("It is needed a molecule to assign");p.addImplicitHydrogens(),yl(p);let d=Ye(t.spectra),{targets:f,correlations:y}=_e(d,g),{assignmentOrder:O}=Ze(y,s);return await qe({restrictionByCS:{tolerance:C,useChemicalShiftScore:c,chemicalShiftRestriction:u},spectra:d,molecule:p,timeout:l,minScore:i,maxSolutions:o,assignmentOrder:O,nbAllowedUnAssigned:a,correlations:y,targets:f,predictionOptions:r,predictions:m})}import{isAnyArray as hl}from"is-any-array";import z from"numeral";function Je(t){let e=W[t];if(!e)throw new Error(`multiplicity pattern ${t} is not supported`);return xt[e]}function At(t,e){let n=t.js,s="";if(n&&n.length>0)for(let i of n){let{multiplicity:o=""}=i;s+=e?.acsFormat?Je(o):o}else t.delta?s="":s="m";return s}var Hl={h:{nucleus:"1H",deltaFormat:"0.00",couplingFormat:"0.0",observedFrequency:400},c:{nucleus:"13C",deltaFormat:"0.0",couplingFormat:"0.0",observedFrequency:100},f:{nucleus:"19F",deltaFormat:"0.00",couplingFormat:"0.0",observedFrequency:400}};function c9(t,e={}){e.nucleus||(e.nucleus="1H");let n=e.nucleus.toLowerCase().replace(/[0-9]/g,"");e={...Hl[n],ascending:!1,format:"IMJA",...e},t=JSON.parse(JSON.stringify(t)),e.ascending===!0&&t.sort((o,a)=>{let l=Math.min(o.from,o.to),r=Math.min(a.from,a.to);return l-r});let i=Dl(t,e);return i.length>0&&(i+="."),i}function Dl(t,e){let n=Ol(e);n.length===0&&(n="\u03B4 ");let s=[];for(let i of t)Ve(i.kind,e.filter)||xl(i,s,e);return s.length>0?n+s.join(", "):""}function Ol(t){let e=[],n=`${Pl(t.nucleus)} NMR`;return t.solvent&&e.push(Sl(t.solvent)),t.observedFrequency&&e.push(`${z(t.observedFrequency*1).format("0")} MHz`),e.length>0?n+=` (${e.join(", ")}): \u03B4 `:n+=": \u03B4 ",n}function xl(t,e,n){let s="",i=[],o=[t.from,t.to];if(t.signals&&(t.signals=t.signals.filter(a=>!Ve(a.kind,n.filter))),t.signals&&t.signals.length>0){let a=t.signals;if(a.length>1){n.ascending===!0&&a.sort((m,g)=>m.delta-g.delta);let l=z(Math.max(...o)),r=z(Math.min(...o));if(s+=`${r.format(n.deltaFormat)}-${l.format(n.deltaFormat)}`,s+=` 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t=t.toLowerCase(),!!(e&&(t==="impurity"||t==="solvent"))}import{xSequentialFill as Kl}from"ml-spectra-processing";import{SpectrumGenerator as Ql}from"spectrum-generator";function tt(t){let e=JSON.parse(JSON.stringify(t)),n=t.reduce((s,i)=>{let{atoms:o=[]}=i;return Math.max(...o)>s?Math.max(...o):s},0)+1;return t.forEach((s,i)=>{let{js:o=[],atoms:a=[n++]}=s,{newCouplings:l,tempSignals:r}=Fl(o,a,n+t.length);r.length>0&&e.push(...r),e[i].js=l,e[i].atoms=a}),e.sort((s,i)=>s.delta-i.delta)}function Fl(t,e,n){let s=[];return{newCouplings:t.reduce((o,a)=>{let{atoms:l=[],multiplicity:r,coupling:m}=a;if(l.length===0)if(m&&r){let g=[],C=pt.indexOf(r);for(let c=0;c<C;c++)n++,g.push({coupling:m,atoms:[n]}),s.push(Al(m,[n],e));o.push(...g)}else o.push(a);return o},[]),tempSignals:s}}function Al(t,e,n){return{delta:1e5,atoms:e,js:[{coupling:t,atoms:n}]}}import{xSequentialFill as Ul,xRescale as Vl,xIsMonotonic as Gl}from"ml-spectra-processing";import{Matrix as kl}from"ml-matrix";import{Matrix as cn}from"ml-matrix";import wl from"ml-simple-clustering";function Z(t){let{couplingConstants:e,connectivity:n}=t,s=cn.checkMatrix(e),i=n?cn.checkMatrix(n):Il(s),{levels:o=new Array(i.rows).fill(2),clusters:a=wl(i.to2DArray(),{out:"indexes"})}=t;return{...t,levels:o,clusters:a,connectivity:i,couplingConstants:s}}function Il(t){let e=cn.ones(t.rows,t.rows);for(let n=0;n<t.rows;n++)for(let s=n;s<t.columns;s++)t.get(n,s)===0&&(e.set(n,s,0),e.set(s,n,0));return e}function Tl(t){for(let e of t){if(!e.js)throw new Error("there is not js");if(!e.atoms)throw new Error("there is not atoms");for(let n of e.js)if(!n.atoms)throw new Error("there is not atoms")}}function J(t){Tl(t);let e=t.length,n=new Array(e),s=kl.zeros(e,e),i={};for(let o=0;o<e;o++){n[o]=t[o].delta;let a=t[o].atoms[0];i[a]=o}for(let o=0;o<e;o++){let{atoms:a,js:l}=t[o],r=a[0];for(let m of l){let{coupling:g,atoms:C}=m,c=C[0];s.set(i[r],i[c],g),s.set(i[c],i[r],g)}}return Z({couplingConstants:s,chemicalShifts:n})}import{generateSpectrum as Ll}from"spectrum-generator";import ql from"binary-search";import{Matrix as Xl,EVD as Bl}from"ml-matrix";import{SparseMatrix as X}from"ml-sparse-matrix";import{SparseMatrix as El}from"ml-sparse-matrix";function Ge(t){let e=(t-1)/2,n=new Array(t),s=new Array(t);for(let m=0;m<t;m++)n[m]=t-1-m-e,s[m]=Math.sqrt(e*(e+1)-n[m]*(n[m]+1));let i=Cn(s,1,t,t);for(let m=0;m<t;m++)s[m]=Math.sqrt(e*(e+1)-n[m]*(n[m]-1));let o=Cn(s,-1,t,t),a=i.clone().add(o).mul(.5),l=o.clone().mul(-1).add(i).mul(-.5),r=Cn(n,0,t,t);return{x:a,y:l,z:r,m:o,p:i}}function Cn(t,e,n,s){let i=new El(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 zl=Ge(2);function ft(t){return t===2?zl:Ge(t)}var It=.01;function U(t,e={}){let{lineWidth:n=1,maxClusterSize:s=8,frequency:i=400}=e,o=Z(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(f=>f<0?-f-1:f),C=1,c=0,u=[],p=[];if(m.length>s){let f=0;for(;m[f++]<0;);f=m[f-1],u.push(-a[f]);for(let y=0;y<m.length;y++)if(m[y]<0){let O=o.couplingConstants.get(f,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 f=Yl(a,o.couplingConstants,l,o.connectivity,g),y=f.rows,O=new Bl(f),b=O.eigenvectorMatrix,h=O.realEigenvalues,D=new X(y,y),v=m.length;C=0;for(let j=0;j<v;j++){let R=ft(l[g[j]]),F=1;for(let k=0;k<j;k++)F*=l[g[k]];let M=X.eye(F);F=1;for(let k=j+1;k<v;k++)F*=l[g[k]];let w=X.eye(F),I=M.kroneckerProduct(R.m).kroneckerProduct(w);m[j]>=0?(D.add(I.mul(m[j]+1)),C++):D.add(I.mul(m[j]))}let H=Xl.zeros(y,y);D.forEachNonZero((j,R,F)=>{if(F>0)for(let M=0;M<b.columns;M++){let w=b.get(R,M);w!==0&&H.set(j,M,H.get(j,M)+w)}return F});let x=H.clone();D.forEachNonZero((j,R,F)=>{if(F<0)for(let M=0;M<b.columns;M++){let w=b.get(R,M);w!==0&&x.set(j,M,x.get(j,M)+w)}return F});let S=b.transpose();H=S.mmul(H);let P=new X(H.to2DArray(),{threshold:It});$e(P,It),x=S.mmul(x);let N=new X(x.to2DArray(),{threshold:It});N.forEachNonZero((j,R,F)=>F),$e(N,It),N.forEachNonZero((j,R,F)=>{let M=H.get(j,R);M=Math.min(Math.abs(M),Math.abs(F)),M*=M,c+=M;let w=h[j]-h[R],I=ql(u,w,(k,Y)=>k-Y);I<0?(u.splice(-1-I,0,w),p.splice(-1-I,0,M)):p[I]+=M})}let d=u.length;if(d>0){C/=c;let f=n/64,y=u[0],O=p[0],b=1;for(let h=1;h<d;h++)Math.abs(u[h]-y/b)<f?(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 $e(t,e){t.forEachNonZero((n,s,i)=>Math.abs(i)<=e?0:i)}function Yl(t,e,n,s,i){let o=1;for(let l of i)o*=n[l];let a=new X(o,o);for(let l=0;l<i.length;l++){let r=i[l],m=ft(n[r]),g=1;for(let d=0;d<l;d++)g*=n[i[d]];let C=X.eye(g);g=1;for(let d=l+1;d<i.length;d++)g*=n[i[d]];let c=X.eye(g),u=t[r],p=C.kroneckerProduct(m.z).kroneckerProduct(c);a.add(p.mul(u));for(let d=0;d<i.length;d++){let f=i[d];if(s.get(r,f)===1){let 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n=Z(t),{chemicalShifts:s,couplingConstants:i,connectivity:o}=n,{frequency:a=400,maxClusterSize:l=8}=e,r=Zl(s,i,a),m=Wl(r,{method:"single",isDistanceMatrix:!0}),g=[],C=s.length;un(m,g,{maxClusterSize:l,force:!1,nSpins:C,connectivity:o});let c=Jl(g,l),u=c.length,p=new Array(u);for(let d=0;d<u;d++){p[d]=[];for(let f=0;f<C;f++){let y=c[d][f];y!==0&&p[d].push(y<0?-(f+1):f)}}return p}function un(t,e,n){let{maxClusterSize:s,force:i,nSpins:o,connectivity:a}=n;if(!i&&t.size<=s)e.push(Qe(t.indices(),o));else for(let l of t.children)if(l.size<=s){let r=Qe(l.indices(),o),m=0;for(let g=0;g<o;g++)if(r[g]===1){for(let C=0;C<o;C++)a.get(g,C)===1&&r[C]===0&&(r[C]=-1,m++);m++}m<=s?e.push(r):l.index<0?un(l,e,{maxClusterSize:s,force:!0,nSpins:o,connectivity:a}):(r[l.index]=2,e.push(r))}else un(l,e,{maxClusterSize:s,force:!1,nSpins:o,connectivity:a})}function Zl(t,e,n){let s=e.rows,i=e.columns,o=_l.zeros(s,s);for(let a=0;a<s;a++)for(let l=a;l<i;l++){let r=e.get(a,l);if(t[a]-t[l]!==0){let 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g=J(t);g.clusters=V(g,{frequency:n,maxClusterSize:m});let C=Ke(g,{frequency:n,from:i,to:o,nbPoints:l,lineWidth:a,maxClusterSize:m,shape:s});return r&&Gl(C.y)===0&&(C.y=Vl(C.y,{max:r})),C}function ts(t,e={}){let n=tt(t);return kt(n,e)}function tr(t){for(let e of t)if(!e.signals)throw new Error("range has not signals")}var nr=(t="")=>{switch(t.toUpperCase()){case"13C":return{from:-5,to:206};default:return{from:-.5,to:10.5}}};function V9(t,e={}){tr(t);let{frequency:n=400,lineWidth:s=1,nbPoints:i=16*1024,shape:o={kind:"gaussian"}}=e,a=(C,c)=>{for(let u=0;u<i;u++)C[u]+=c[u]},{from:l,to:r}=ir(t,e),m={to:r,from:l,nbPoints:i,shape:o,lineWidth:s,frequency:n},g=new Float64Array(i);for(let C of t){let{integration:c,signals:u=[]}=C,{multiplicity:p=""}=C;if(p==="m"&&u.length<1){let{from:f,to:y}=C;u.push({delta:(f+y)/2,multiplicity:"m"})}let d=new Float64Array(i);for(let f of u){let{multiplicity:y}=f,O=y==="m"||y==="b"||y==="br s"?er([f],m).y:ts([f],m).y;ns(O,[f]),a(d,O)}C.integration&&ns(d,u,{integration:c}),a(g,d)}return{x:Kl({from:l,to:r,size:i}),y:g}}function er(t,e={}){let{lineWidth:n,frequency:s}=e,i=new Ql(e),o=n*3/s;for(let a of t){let{multiplicity:l,delta:r,integration:m=1}=a;if(l==="b"||l==="br s")i.addPeak({x:r,y:m,width:o});else{let g=sr(r,{lineWidth:n,frequency:s});i.addPeaks(g)}}return i.getSpectrum()}function sr(t,e){let{frequency:n,lineWidth:s,intensities:i=[1,2,5,4,5,7,5,4,5,2,1]}=e,o=s/n,a=o*1.5,l=[],r=t-a*i.length/2;for(let m=0;m<i.length;m++)l.push({x:r+a*m,y:i[m],width:o});return l}function ns(t,e,n={}){let{integration:s=e.reduce((o,a)=>{let{integration:l=1}=a;return o+l},0)}=n,i=t.reduce((o,a)=>o+a,0);if(i!==0){let o=s/i*1e6;for(let a=0;a<t.length;a++)t[a]*=o}}function ir(t,e){let{from:n,to:s}=nr(e.nucleus),i=Number.MAX_SAFE_INTEGER,o=Number.MIN_SAFE_INTEGER;for(let r of t)for(let m of r.signals||[])i>m.delta&&(i=m.delta),o<m.delta&&(o=m.delta);let{from:a=Math.min(i-.5,n),to:l=Math.max(o+.5,s)}=e;return{from:a,to:l}}import{generateSpectrum2D as or}from"spectrum-generator";function es(t,e={}){let{from:n=-1,to:s=12,nbPoints:i=512,factor:o=3}=e,{width:a=.02}=e,l=t.reduce((r,{x:m,y:g})=>(r.x.push(m.delta),r.y.push(g.delta),r.z.push(1e6),r),{x:[],y:[],z:[]});return a=Tt(a),or(ar(l),{generator:{from:Tt(n),to:Tt(s),nbPoints:Tt(i)},peaks:{width:a,factor:o}})}function Tt(t){return typeof t!="object"?{x:t,y:t}:{...t}}function ar(t){let e=JSON.parse(JSON.stringify(t));for(let n=0;n<e.x.length;n++)for(let s=n+1;s<e.x.length;s++)e.x[n]===e.x[s]&&e.y[n]===e.y[s]&&(e.z[n]+=e.z[s],e.x.splice(s,1),e.y.splice(s,1),e.z.splice(s,1),s--);return e}import{v4 as pr}from"@lukeed/uuid";import{levenbergMarquardt as fr}from"ml-levenberg-marquardt";import{getShape1D as dr}from"ml-peak-shape-generator";import{xMinMaxValues as yr}from"ml-spectra-processing";import lr from"ml-direct";function ss(t,e,n){let{minValues:s,maxValues:i,directOptions:o={}}=n,a=rr(t,e),l=lr(a,s,i,o),{optima:r}=l;return{error:l.minFunctionValue,iterations:l.iterations,parameterValues:r[0]}}function rr(t,e){let{x:n,y:s}=t,i=n.length;return o=>{let a=e(o),l=0;for(let r=0;r<i;r++)l+=(s[r]-a(n[r]))**2;return l}}import{getShape1D as mr}from"ml-peak-shape-generator";import{xyFindClosestPoint as gr}from"ml-spectra-processing";var dt={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 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0?(t-o)/s.range:(t-s.min)/s.range:e==="fwhm"?t/i:t}var ur={maxClusterSize:1};function as(t,e){let n={...ur,...e};return function(i){let o=[];for(let a of t){let l=i[a.fromIndex],r=i[a.fromIndex+1];for(let C=2;C<a.parameters.length;C++)a.shapeFct[a.parameters[C]]=i[a.fromIndex+C];let m=a.signal.js;for(let C=0;C<m.length;C++)m[C].coupling=i[a.fromIndexCoupling+C];let g=nt([{delta:l,js:m}],n);o.push(...g.map(C=>({intensity:r,shape:a.shapeFct,...C})))}return a=>{let l=0;for(let r of o){let{x:m,y:g,intensity:C,shape:c}=r;l+=g*C*c.fct(a-m)}return l}}}var hr={damping:1.5,maxIterations:100,errorTolerance:1e-8},Hr={iterations:25};function M1(t,e,n){let{optimization:s={},simulation:i,...o}=n,a=yr(t.y),l={...a,range:a.max-a.min},r=os(t,e,l,{frequency:i.frequency,...o}),{baseline:m=l.min}=n,g=new Float64Array(t.y.length);for(let S=0;S<t.y.length;S++)g[S]=(t.y[S]-m)/l.range;let C=r[r.length-1].toIndexCoupling+1,c=new Float64Array(C),u=new Float64Array(C),p=new Float64Array(C),d=new 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m=>Math.exp(m*r-((l-m)*a)**2)}function gs(t,e){let{length:n=t.re.length}=e,{dw:s}=e;if(s===void 0)if("x"in t){let{x:i}=t;s=i[1]-i[0]}else throw new Error("dw should be defined");return{kind:"lorentzToGauss",options:{dw:s,length:n,...e}}}function cs(t){let{exponent:e=1,offset:n=0,end:s=1,length:i}=t;if(i===void 0)throw new Error("length options should exists for sineBell shape");if(s<0||s>1)throw new Error("the end parameter should be [0-1]");let o=Math.PI*n,a=Math.PI*(s-n)/(i-1);return l=>Math.sin(o+a*l)**e}function Cs(t,e){let{length:n=t.re.length}=e;return{kind:"sineBell",options:{length:n,...e}}}function us(t){let{length:e,lb:n=1,dw:s}=t,i=-s/n;return o=>{let a=Math.exp(i*o);return a/(a**2+Math.exp(-i*(o-e))**2)}}function ps(t,e){let{dw:n}=e,{length:s=t.re.length}=e;if(n===void 0)if("x"in t){let{x:i}=t;n=i[1]-i[0]}else throw new Error("dw should be defined");return{kind:"traf",options:{dw:n,length:s,...e}}}function fs(t){let{kind:e,options:n}=t;switch(e){case"exponential":return ls(n);case"lorentzToGauss":return ms(n);case"sineBell":return cs(n);case"traf":return us(n);default:throw Error(`Unknown distribution ${e}`)}}function ds(t,e){let n=new Float64Array(e),s=Number.MIN_SAFE_INTEGER;for(let i=0;i<e;i++){let o=t(i);n[i]=o,o>s&&(s=o)}for(let i=0;i<e;i++)n[i]/=s;return n}function et(t){let{length:e,shapes:n=[]}=t,s=new Float64Array(e).fill(1);return n.forEach(i=>{let{shape:o,start:a=0}=i,{options:l}=o,r="length"in l?l.length:e-a,m=ds(fs(o),r);ht(s,{windowData:m,length:r,start:a,output:s})}),s}var ys={exponential:rs,lorentzToGauss:gs,sineBell:Cs,traf:ps};function hs(t,e){let{kind:n,options:s}=e;if(!(n in ys))throw new Error(`shape ${n} is not supported`);return ys[n](t,s)}function st(t,e){let{shapes:n=[],length:s=t.re.length,...i}=e,o=[];for(let a of n){let{shape:l,...r}=a;o.push({...r,shape:hs(t,l)})}return{...i,shapes:o,length:s}}function G(t,e={}){let{apply:n=!0,pointsToShift:s,compose:i,windowData:o=i&&et(st(t,i))}=e;if(!o)return{...t,windowData:new Float64Array(t.re.length).fill(1)};let a={windowData:o,pointsToShift:s},l=n?ht(t.re,a):t.re,r=n?ht(t.im,a):t.im;return{...t,re:l,im:r,windowData:o}}var Or=Math.PI*2;function gf(t,e){let{lb:n=1,from:s=0,to:i=10,nbPoints:o=1024,frequency:a=400,maxClusterSize:l=8}=e,r=J(t);r.clusters=V(r,{frequency:a,maxClusterSize:l});let m=U(r,{frequency:a}),g=new Float64Array(o),C=new Float64Array(o),c=Math.abs(i-s),u=o/(c*a),p=Dr({size:o,from:0,to:u});for(let y of m){let{x:O,y:b}=y,h=O*a*Or;for(let D=0;D<o;D++)g[D]+=b*Math.cos(h*p[D]),C[D]+=b*Math.sin(h*p[D])}let{windowData:d,...f}=G({re:g,im:C},{pointsToShift:0,compose:{length:o,shapes:[{start:0,shape:{kind:"exponential",options:{dw:u/(o-1),lb:n}}}]}});return f}import{getGyromagneticRatio as Hs}from"gyromagnetic-ratio";function pn(t,e){let{nucleus:n,frequency:s}=e,i=Hs(t),o=Hs(n);if(!o||!i)throw new Error(`${t} or ${n} is not supported`);return s*i/o}async function Of(t,e={}){let{logger:n,simulation:s={oneD:{},twoD:{}},prediction:i={}}=e,{spectra:o}=await L(t,{logger:n,...i}),a={proton:{from:0,to:14},carbon:{from:0,to:200},nbPoints:65536,frequency:400,lineWidth:1,...s.oneD||{}},l={from:{x:a.proton.from,y:a.carbon.from},to:{x:a.proton.to,y:a.carbon.to},nbPoints:{x:1024,y:1024},...s.twoD||{}};!("frequency"in s)&&n&&n.warn("Frequency is settled to 400 MHz");let{frequency:r=400}=s,m=[];for(let g in o)switch(g){case"carbon":case"proton":{m.push(vr(o[g],{nbPoints:a.nbPoints,lineWidth:a.lineWidth,...a[g],experiment:g,frequency:r}));break}case"cosy":case"hsqc":case"hmbc":{m.push(xr(o[g],{...l,experiment:g,frequency:r}));break}default:break}return{spectra:m,molecules:[{molfile:t.toMolfile()}]}}function xr(t,e){let{signals:n,zones:s,nuclei:i}=t,{frequency:o,experiment:a}=e,l=br(i),r=Ds(i,o);return{data:{rr:{...es(n,{...e,width:l,factor:3}),noise:.01}},info:{nucleus:i,originFrequency:r,baseFrequency:r,pulseSequence:a,experiment:"2d"},zones:{values:s}}}function br(t){return t[0]===t[1]?.02:{x:.02,y:.2133}}function vr(t,e){let{frequency:n=400,experiment:s}=e,{signals:i,nucleus:o}=t,a=Ds(o,n),{x:l,y:r}=kt(i,{...e,frequency:a});return{data:{x:Array.from(l),re:Array.from(r),im:null},info:{nucleus:t.nucleus,dimension:1,isComplex:!1,originFrequency:a,baseFrequency:a,pulseSequence:"prediction",experiment:s,isFt:!0},ranges:{values:t.ranges}}}function Ds(t,e){return typeof t=="string"?pn(t,{nucleus:"1H",frequency:e}):t[0]===t[1]?`${e},${e}`:`${e},${pn(t[1],{nucleus:t[0],frequency:e})}`}var Et=[];for(let{label:t,value:e,names:n}of q)Et.push(t,e,...n);Et=Et.sort((t,e)=>e.length-t.length);function zt(t){if(t=t.replace(/broad/g,""),t=t.replace(/br\.?/g,""),/^\s*$/.exec(t))return[];let e=new RegExp(Et.join("|"),"g"),n=t.match(e);return n?n.map(s=>s.trim()):[t]}function qt(t){let e=/ *(?<before>[^(]*?) *\( *(?<inside>.*?) *\) *(?<after>.*?) */.exec(t);return e?e.groups:{before:t,inside:"",after:""}}function Xt(t,e={}){let{nucleus:n="1h",frequency:s=400}=e,i=qt(t);if(!i.before)return;let o=/.*?(?<from>-?[0-9.]+)-?(?<to>-?[0-9.]*).*/.exec(i.before);if(!o?.groups)return;let a=o.groups.to!=="",l=Number(o.groups.from),r=a?Number(o.groups.to):l,m=i.inside.split(/ *, */),g={delta:NaN,js:[]},C={from:l,to:r,signals:[g]},c=m.filter(f=>f.match(/^[0-9]+\s*H$/));c.length===1&&(C.integration=Number(c[0].replace("H","")));let u=m.filter(f=>f.match(/^([br ]*)\.*\s*[a-zA-Z]+\.*$/));if(u.length===1){let f=u[0];f==="m"?a?(g.delta=(l+r)/2,g.multiplicity=f):(g.delta=l,g.multiplicity=f):a||(g.delta=l,g.multiplicity=f)}let p=m.filter(f=>f.match(/(Hz|J|^[0-9.]+$)/)).map(f=>Number(f.replace(/J[0-9.]*\s*=/,"J =").replace(/[^0-9.]/g,""))),d=zt(g.multiplicity||"");if(d.length===p.length)for(let f=0;f<d.length;f++){if(!g.js)throw new Error("signal has not js");g.js.push({coupling:p[f],multiplicity:d[f]})}return C.from===C.to&&(C={...C,...jt(g,{nucleus:n,frequency:s})}),C}function Af(t){let e={experiment:{},ranges:[],acsString:t,normalized:t.replace(/\.\s*$/,"").replace(/[\r\n\t]/g," ").replace(/[;:]/g,",").replace(/\}/g,")").replace(/\{/g,"(").replace(/[\u2011\u2012\u2013\u2014\u2015\u2212]/g,"-")};return jr(e),Sr(e),e}function Sr(t){for(let e of t.parts)if(e.toLowerCase().includes("nmr"))Pr(t,e);else{let{frequency:n,nucleus:s}=t.experiment,i=Xt(e,{frequency:n,nucleus:s});i&&t.ranges.push(i)}}function Pr(t,e){let n=qt(e),s=n.before.replace(/[ -]*nmr[ -]*/i,"").replace(/[ -]/g,"");if(/^[0-9]+[A-Z][a-z]?$/.exec(s)&&(t.experiment.nucleus=s),/^[A-Z][a-z]?[0-9]+$/.exec(s)&&(t.experiment.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.experiment.frequency=Number(l))}let a=i.filter(l=>!l.match(/[0-9]{2}/));a.length&&(t.experiment.solvent=a[0])}}function jr(t){let e=t.normalized.split(/\)(?![^()]*\))/).map(n=>n.replace(/^\s*(.*?)\s*$/,"$1")).filter(n=>n).map(n=>`${n})`).map(n=>n.replace(/\(([^()]+)\)(?!$)/g,"[$1]")).map(n=>n.split(/[,;](?![^()]*\))/)).flat().map(n=>n.replace(/^\s*(.*?)\s*$/,"$1")).filter(n=>n);t.parts=e}import{gyromagneticRatio as Os}from"gyromagnetic-ratio";function Tf(t){if(Os[t])return t;if(t.toLowerCase()==="proton")return"1H";let e=t.replace(/[^0-9]/g,"");if(!e)return t;for(let n in Os)if(n.includes(e))return n;return t}import{SVD as Nr,Matrix as Mr}from"ml-matrix";function xs(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 Nr(o),l=new Float64Array(s);for(let g=0;g<s;g++)l[g]=t[g+i];let r=a.solve(Mr.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)}}import{SVD as Rr,Matrix as Fr}from"ml-matrix";function bs(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 Rr(a),r=new Float64Array(s);for(let C=0;C<s;C++)r[C]=t[o-C+1];let m=l.solve(Fr.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)}}import{gsd as Ar,optimizePeaks as wr,joinBroadPeaks as Ir,setShape as kr}from"ml-gsd";import{xyExtract as Tr,xNoiseSanPlot as Er,xAbsoluteMedian as zr}from"ml-spectra-processing";function Bt(t,e){return bt(t,{...e,convertTo:"hz"})}function Ss(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:d={kind:"lm"},broadWidth:f=.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 yn({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=Tr(t,{zones:[{from:n,to:s}]}));let H=qr(t.y,{noiseLevel:o,useSanPlot:m,thresholdFactor:a}),x={shape:p,frequency:i,broadWidth:f,optimize:C,factorLimits:c,maxCriteria:!0,sgOptions:{windowSize:D,polynomial:v},minMaxRatio:l,broadRatio:r,noiseLevel:H.positive,smoothY:g,optimization:d,realTopDetection:u};switch(O){case"positive":return dn(t,x);case"negative":return vs(t,H,x);case"both":return[...dn(t,x),...vs(t,H,x)];default:throw Error(`Unknown distribution ${O}`)}}function vs(t,e,n){return n.noiseLevel=e.negative,n.maxCriteria=!1,dn(t,n)}function dn(t,e){let{shape:n,frequency:s,broadWidth:i,optimize:o,maxCriteria:a,factorLimits:l,sgOptions:r,minMaxRatio:m,broadRatio:g,noiseLevel:C,smoothY:c,optimization:u,realTopDetection:p}=e,d=Ar(t,{sgOptions:r,maxCriteria:a,minMaxRatio:m,noiseLevel:C,smoothY:c,realTopDetection:p}),f=kr(d,{output:d,shape:n}),y=i?Ir(f,{broadRatio:g,broadWidth:i,shape:n,optimization:u}).map(fn):f.map(fn);return Bt(o?wr(t,y,{shape:n,factorLimits:l,optimization:u}).map(fn):y,{frequency:s})}function qr(t,e){let{noiseLevel:n,useSanPlot:s,thresholdFactor:i}=e,o=a=>typeof a=="number"?{positive:a,negative:-a}:a;return n?o(n):s?Er(t,{factorStd:i}):o(zr(t)*i)}function fn(t){let{id:e,shape:n,x:s,y:i,width:o}=t;return{id:e,x:s,y:i,width:o,shape:n}}var yn=class extends Error{constructor(e){super("windowSize must be an odd integer >= 5, check data property of this error for contextual information"),this.data=e}};import{v4 as Fs}from"@lukeed/uuid";import{xyIntegration as Kr}from"ml-spectra-processing";import{v4 as Xr}from"@lukeed/uuid";function Ps(t){t.sort((e,n)=>e.from-n.from);for(let e=0;e<t.length-1;e++){let n=t[e],s=t[e+1];n.to>s.from&&(n.id=Xr(),n.to=Math.max(s.to,n.to),n.signals&&s.signals&&(n.signals=n.signals.concat(s.signals)),n.integration!==void 0&&(n.integration+=s.integration||0),t.splice(e+1,1),e--)}return t}var Yt=["s","d","t","q","quint","h","sept","o","n"],Br=2.5,Yr=1,Lr={jAxis:"x",intensity:"intensity"};function Wr(t){if(!("symRank"in t))throw new Error("Internal error, symRank was not calculated");if(!("mask"in t))throw new Error("Internal Error, mask was not added")}var Lt={compilePattern:(t,e={})=>{let{jAxisKey:n=Lr,symRatio:s=2.5}=e,i=Gr(t,{...e,symRatio:s,maxError:Br,iteration:1,jAxisKey:n});if(i.multiplicity="m",i.asymmetric=!0,Wr(i),i.symRank>=.95&&i.peaksComp.length<32){i.asymmetric=!1;let o,a,l,r=1,m=[];for(let g=0;g<9;g++){let C=$r(i,g),c=!1;if(C.length===1&&g===0)c=!0;else if(C.length<=1)continue;let u=Vr(C);a=2**g;let p=null,d=1;for(;!c&&(p=Ur(u,a))!==null&&d<400;){let f=new Array(p.length);r=1;for(let h=0;h<p.length;h++){f[h]=new Array(p[h]);for(let D=0;D<p[h];D++)f[h][D]=r++}m=[];let y=1;m.push(C[1].x-C[0].x),o=C[0].x,f[0].splice(0,1),f[1].splice(0,1),r=1;let O=2;for(l=2**g-1;m.length<g&&O<l&&r<C.length;){for(d+=1,y++;r<C.length&&f[r].length===0;)r++;if(r<C.length){m.push(C[r].x-C[0].x),f[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<f.length;v++)if(Math.abs(C[v].x-(o+D))<.25){f[v].splice(0,1),O++;break}}}}let b=Jr(m);c=!0;for(let h=0;h<b.length;h++)b[h].intensity!==p[h]&&(c=!1)}c&&_r(i,m)}}for(let o of i.peaksComp)o.x/=i.observe,o.width*=i.observe;return i}};function _r(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=Zr(t,e),t.pattern=t.multiplicity}function Zr(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:Yt[i]}),s+=Yt[i],i=1);let a=e.length-1;o.push({coupling:Math.abs(e[a]),multiplicity:Yt[i]}),s+=Yt[i],t.nmrJs=o}else s="s",Math.abs(t.startX-t.stopX)*t.observe>16&&(s="br s");return s}function Jr(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 Ur(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 Vr(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 Gr(t,e){let n=hn(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=hn(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 hn(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 d=0,f=c.length-1,y=a.delta*a.observe,O=[(c[0].x+c[u-1].x)/2,1],b=Math.min(js(Math.abs(y-O[0])),e.maxError),h=0;for(let x=0;x<u;x++)p[x]=!0,h+=c[x].intensity;for(;d<=f;){if(p[d]=!0,p[f]=!0,d===f)u>2&&Math.abs(c[d].x-y)>b&&(p[d]=!1);else if(l=Math.max(c[d].intensity,c[f].intensity),r=Math.min(c[d].intensity,c[f].intensity),g=l/r,g>n)c[d].intensity===r?(p[d]=!1,f++):(p[f]=!1,d--);else{let x=Math.abs(c[d].x-y),S=Math.abs(c[f].x-y);Math.abs(x-S)<b?(m=Math.min(c[d].intensity,c[f].intensity),C=Math.min(c[d].width,c[f].width),c[d].intensity=m,c[f].intensity=m,c[d].width=C,c[f].width=C,O=[O[0]+(c[f].x+c[d].x)/2,O[1]+1]):Math.max(x,S)===S?(p[f]=!1,d--):(p[d]=!1,f++)}if(d++,f--,s===1&&(y=Ns(c,p),isNaN(y)))return a.symRank=0,a;b=js(Math.abs(y-O[0]/O[1]))}for(let x=u-1;x>=0;x--)p[x]===!1&&c.splice(x,1);if(y=Ns(c),isNaN(y))return a.symRank=0,a;a.delta=y/a.observe;let D=0,v=0;if(c.length>1){for(let x=Math.ceil(c.length/2)-1;x>=0;x--)D+=(3+Math.min(Math.abs(c[x].x-y),Math.abs(c[c.length-1-x].x-y)))/(3+Math.max(Math.abs(c[x].x-y),Math.abs(c[c.length-1-x].x-y)))*c[x].intensity,v+=c[x].intensity;D/=v}else c.length===1&&(D=1);let H=0;for(let x of c)H+=x.intensity;if(D-=(h-H)/h*.12,D>.8&&D<.97&&s<2)return hn(a,{...e,maxError:Yr,iteration:2});if(c.length>1){let x;for(let S=Math.ceil(c.length/2)-1;S>=0;S--)x=(c[S].x-c[c.length-1-S].x)/2,c[S].x=y+x,c[c.length-1-S].x=y-x}return a.symRank=D,a}function js(t){let e=t*2.5;return e<.75&&(e=.75),e>3&&(e=3),e}function $r(t,e){let n=JSON.parse(JSON.stringify(t.peaksComp)),s=0,i=0;for(let a of n)s+=a.intensity;s=2**e/s,t.mask2=t.mask.slice();let o=t.mask2.length-1;for(let a=n.length-1;a>=0;a--){for(n[a].intensity*=s;o>=0&&!t.mask2[o];)o--;n[a].intensity<.75?(n.splice(a,1),t.mask2[o]=!1):i+=n[a].intensity,o--}i=2**e/i;for(let a=n.length-1;a>=0;a--)n[a].intensity*=i;return n}function Ns(t,e=[]){let n=0,s=0,i;if(e.length>0)for(let o=0;o<t.length;o++)e[o]&&(i=Ms(t[o]),n+=i,s+=i*t[o].x);else for(let o of t)i=Ms(o),n+=i,s+=i*o.x;return s/n}function Ms(t){return Math.abs(t.intensity*t.width*1.57)}function Qr(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 Rs=(t,e,n)=>({id:Fs(),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 As(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=Ht(t,e,u);if(a)for(let f=0;f<p.length;f++)Math.abs(p[f].integralData.value)<a&&p.splice(f,1);if(l){let f,y;for(let O=0;O<p.length;O++){p[O]=Lt.compilePattern(p[O],{symRatio:s});let b=p[O];if(b.maskPattern&&b.multiplicity!=="m"&&b.multiplicity!==""){Qr(b),f=0,y=0;let h=[];for(let D=b.maskPattern.length-1;D>=0;D--)if(y+=Hn(b.peaks[D],m),!b.maskPattern[D]){let v=b.peaks.splice(D,1)[0];h.push({x:v.x,y:v.intensity,width:v.width}),b.mask.splice(D,1),b.mask2.splice(D,1),b.maskPattern.splice(D,1),b.nbPeaks--,f+=Hn(v,m)}if(h.length>0){f=f*b.integralData.value/y,b.integralData.value-=f;let D=[];for(let H=h.length-1;H>=0;H--)D.push(h[H]);u.integrationSum=Math.abs(f);let v=Ht(t,D,u);for(let H of v)p.push(H)}}}ws(p,i)}if(p.sort((f,y)=>y.delta-f.delta),a)for(let f=p.length-1;f>=0;f--)Math.abs(p[f].integralData.value)<a&&p.splice(f,1);let d=[];for(let f=0;f<p.length;f++){let y=p[f],O={id:Fs(),from:y.integralData.from,to:y.integralData.to,integration:y.integralData.value},b={delta:y.delta,kind:y.kind||"signal",multiplicity:y.multiplicity};C&&(b.peaks=y.peaks.map(h=>{let D={y:h.intensity,...h};return delete D.intensity,D})),y.nmrJs&&(b.js=y.nmrJs),O.signals=[b],d[f]=O}return o&&(d=Ps(d)),d}function Ht(t,e,n={}){let{frequencyCluster:s=16,integrationSum:i=100,integralType:o="sum",frequency:a=400,nucleus:l="1H"}=n,r=Rs(e[0],a,l),m,g=[],C={x:Number.MIN_SAFE_INTEGER},c=s/a;for(let u of e){if(Math.abs(u.x-C.x)>c)r=Rs(u,a,l),u.kind&&(r.kind=u.kind),g.push(r);else{let p=u.x+u.width/a;r.stopX=Math.max(r.stopX,p),r.startX=Math.min(r.startX,p),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/a),r.integralData.to=Math.max(r.integralData.to,u.x+u.width*3/a),u.kind&&(r.kind=u.kind)}C=u}for(let u of g){m=u.peaks;let p=u.integralData,d=0,f=0;for(let y of m){let O=Hn(y,a);d+=y.x*O,f+=O}u.delta=d/f,o==="sum"?p.value=Kr(t,{from:p.from,to:p.to}):p.value=f}return i>0&&ws(g,i),g}function Hn(t,e){return Math.abs(t.intensity*t.width/e*1.57)}function ws(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 Cd(t,e){let n=Ss(t,e.peakPicking);return n=le(n,e.impurities),As(t,n,e.ranges)}import{optimizePeaks as tm}from"ml-gsd";function hd(t,e,n){let{frequency:s}=n,i=vt(e,{frequency:s}),o=tm(t,i,n);return Bt(o,{frequency:s,output:o})}import{v4 as nm}from"@lukeed/uuid";function Wt(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:nm(),x:{from:s[0],to:s[1]},y:{from:i[0],to:i[1]},signals:[n]})}return e}function vd(t,e){let n=Is(t,e);return Wt(n)}import{v4 as dm}from"@lukeed/uuid";import{isAnyArray as ym}from"is-any-array";import*as Jt from"ml-matrix-convolution";import*as Ls from"ml-matrix-peaks-finder";import hm from"ml-simple-clustering";import{v4 as em}from"@lukeed/uuid";var{parse:sm,stringify:im}=JSON;function _t(t,e={}){let{output:n=sm(im(t))}=e;for(let s of n)"id"in s||(s.id=em());return n}import{levenbergMarquardt as om}from"ml-levenberg-marquardt";import{Gaussian2D as am}from"ml-peak-shape-generator";var Zt=[-1,-1,-1,0,0,1,1,1],Dn=[-1,0,1,-1,1,-1,0,1],lm=[-2,-2,-2,-2,-2,-1,-1,0,0,1,1,2,2,2,2,2],rm=[-2,-1,0,1,2,-2,2,-2,2,-2,2,-2,-1,0,1,2];function Ts(t,e){let{nCols:n,absoluteData:s,originalData:i,minX:o,maxX:a,minY:l,maxY:r}=e;for(let m=0;m<t.length;m++){let g=Math.round(t[m].x),C=Math.round(t[m].y),c=g+C*n,{index:u,isMax:p}=ks(s,{xIndex:g,yIndex:C,nCols:n,shell:1});c=p?u:ks(s,{xIndex:g,yIndex:C,nCols:n,shell:2}).index;let d=mm(i,{nCols:n,index:c,minY:l,maxY:r,minX:o,maxX:a});t[m]=Object.assign(t[m],d)}return t}function ks(t,e){let{xIndex:n,yIndex:s,shell:i,nCols:o}=e,a=n+s*o,[l,r]=i>1?[lm,rm]:[Zt,Dn],m=!1;for(let g=0;g<l.length;g++){let C=n+l[g],c=s+r[g];if(t[C+c*o]>=t[a]){m=!0;let u=C+c*o;for(let p=0;p<Dn.length;p++){let d=C+Zt[p],f=c+Dn[p];if(t[d+f*o]>t[u]){m=!1;break}}m&&(a=u)}}return{index:a,isMax:m}}function mm(t,e){let{nCols:n,index:s,minY:i,maxY:o,minX:a,maxX:l}=e,r=t.length/n,m=(l-a)/(n-1),g=(o-i)/(r-1),C=s%n,c=(s-C)/n,u=1,p=1,d=Number.MIN_SAFE_INTEGER,f=new Array(Zt.length+1),y=new Array(Zt.length+1);for(let x=-1,S=0;x<2;x++)for(let P=-1;P<2;P++,y[S]=S++){let N=t[C+P+(c+x)*n];d<N&&(d=N),f[u+P+(p+x)*3]=N}for(let x=0;x<f.length;x++)f[x]/=d;let O=[u+1,p+1,1.5,1,1],b=[u-1,p-1,-1.5,.001,.001],h=[u,p,f[u+p*3],.2,.2],D=[1e-4,1e-4,.001,.001,.001],v=gm(m,g,3),H=om({x:y,y:f},v,{damping:1.5,maxIterations:100,errorTolerance:1e-8,initialValues:h,gradientDifference:D,maxValues:O,minValues:b}).parameterValues;return{x:H[0]+C-1,y:H[1]+c-1,z:H[2]*d}}function gm(t,e,n){let s=new am;return i=>o=>{let a=i.length/5,l=0,r=o%n,m=(o-r)/n;for(let g=0;g<a;g++)s.fwhm={x:i[g+3*a],y:i[g+4*a]},l+=i[g+2*a]*s.fct((r-i[g])*t,(m-i[g+a])*e);return l}}function zs(t={}){let{sigma:e=1.4,xLength:n=9,yLength:s=9}=t,i=-40/Es(0,0,e),o=(n-1)/2,a=(s-1)/2,l=new Array(n);for(let r=0;r<n;r++){l[r]=new Array(s);for(let m=0;m<s;m++)l[r][m]=Es(r-o,m-a,e)*i}return l}var Es=(t,e,n)=>{let s=-(t**2+e**2)/2/n**2;return-(1/Math.PI/n**4)*(1+s)*Math.exp(s)};function qs(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 Xs(t){let e=um(t),n=t.slice(),s;for(let a=n.length-1;a>=0;a--){let l=n[a];if(l.peaks&&l.peaks.length>1&&e[a][1]++,e[a][0]===1){let r=Bs(n,e,l,-1,!0);r>=0&&(e[a][1]+=2,e[r][1]+=2)}}for(let a=n.length-1;a>=0;a--){let l=n[a];e[a][0]===0&&(s=Cm(n,e,l,!0),e[a][1]+=s)}let i=0;for(let a=n.length-1;a>=0;a--)e[a][0]!==0&&e[a][1]>2&&(i++,i+=cm(n,e,n[a],e[a])),e[a][1]>=2&&e[a][0]===0&&i++;let o=new Array(i);i--;for(let a=n.length-1;a>=0;a--)(e[a][0]!==0&&e[a][1]>2||e[a][0]===0&&e[a][1]>1)&&(o[i--]=n[a]);return o}function cm(t,e,n,s){let i=Bs(t,e,n,-s[0],!0),o=0,a,l=null;i<0&&(a={x:{nucleus:n.x.nucleus,resolution:n.x.resolution,delta:n.y.delta},y:{nucleus:n.y.nucleus,resolution:n.y.resolution,delta:n.x.delta},peaks:[{x:n.y.delta,y:n.x.delta,z:1}]},t.push(a),l=[-s[0],s[1]],e.push(l),o++);let r,m=!1,g=!1;for(let C=t.length-1;C>=0;C--)r=t[C],e[C][0]===0&&(Math.abs(r.x.delta-n.x.delta)<.05&&(m=!0),Math.abs(r.y.delta-n.y.delta)<.05&&(g=!0));return m||(a={x:{delta:n.y.delta,nucleus:n.x.nucleus,resolution:n.x.resolution},y:{delta:n.x.delta,nucleus:n.y.nucleus,resolution:n.y.resolution},peaks:[{x:n.x.delta,y:n.x.delta,z:1}]},a.peaks=[{x:n.x.delta,y:n.x.delta,z:1}],t.push(a),l=[0,s[1]],e.push(l),o++),g||(a={x:{delta:n.y.delta,nucleus:n.x.nucleus,resolution:n.x.resolution},y:{delta:n.y.delta,nucleus:n.y.nucleus,resolution:n.y.resolution},peaks:[{x:n.y.delta,y:n.y.delta,z:1}]},t.push(a),l=[0,s[1]],e.push(l),o++),o}function Cm(t,e,n,s){let i=0,o=n.x.delta*4,a=[],l=[],r;for(let 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]++,a.push(m),o+=r.x.delta):Math.abs(r.y.delta-n.y.delta)<.05&&(i++,s&&e[m][1]++,l.push(m),o+=r.y.delta));if(o/=a.length+l.length+4,a.length>0)for(let m=a.length-1;m>=0;m--)t[a[m]].x.delta=o;if(l.length>0)for(let m=l.length-1;m>=0;m--)t[l[m]].y.delta=o;return n.x.delta=o,n.y.delta=o,i}function Bs(t,e,n,s,i){for(let o=t.length-1;o>=0;o--)if(e[o][0]===s&&pm(n,t[o],i)<.05){if(i){let a=n.x.delta,l=t[o].x.delta;t[o].y.delta=a,n.y.delta=l}else{let a=(t[o].x.delta+n.x.delta)/2,l=(t[o].y.delta+n.y.delta)/2;t[o].x.delta=a,t[o].y.delta=l,n.x.delta=a,n.y.delta=l}return o}return-1}function um(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 pm(t,e,n){return Math.sqrt(n?(t.x.delta-e.y.delta)**2+(t.y.delta-e.x.delta)**2:(t.x.delta-e.x.delta)**2+(t.y.delta-e.y.delta)**2)}function Ys(t,e){let{minX:n,maxX:s,minY:i,maxY:o}=t,a=e.width,l=t.z[0].length,r=t.z.length,m=(o-i)/(r-1),g=(s-n)/(l-1),C=a-r,c=Math.max(a-l,0);c%2&&c++,C%2&&C++;let u=c/2,p=C/2,d=[];for(let f=0;f<r+C;f++)d.push(new Float64Array(l+c));for(let f=0;f<r;f++)for(let y=0;y<l;y++)d[f+p].set(t.z[f],u);return{...t,z:d,minX:n-u*g,maxX:s+u*g,minY:i-p*m,maxY:o+p*m}}var Hm=[[0,0,1,2,2,2,1,0,0],[0,1,4,7,7,7,4,1,0],[1,4,5,3,0,3,5,4,1],[2,7,3,-12,-23,-12,3,7,2],[2,7,0,-23,-40,-23,0,7,2],[2,7,3,-12,-23,-12,3,7,2],[1,4,5,3,0,3,5,4,1],[0,1,3,7,7,7,3,1,0],[0,0,1,2,2,2,1,0,0]];function Is(t,e){let{sizeToPad:n=14,realTopDetection:s=!0,nuclei:i=["1H","1H"],observedFrequencies:o,enhanceSymmetry:a=!1,clean:l=!0,maxPercentCutOff:r=.03,tolerances:m=[24,24],convolutionByFFT:g=!0,kernel:C}=e,{thresholdFactor:c=.5}=e;if(!ym(o))throw new Error("observedFrequencies is mandatory");c=c===0?1:Math.abs(c);let u=t.z[0].length,p=t.z.length;p<n&&(t=Ys(t,{width:n}),u=t.z[0].length,p=t.z.length);let d=new Float64Array(u*p),f=new Float64Array(u*p);for(let D=0;D<p;D++){let v=t.z[D];for(let H=0;H<u;H++){let x=D*u+H;d[x]=Math.abs(v[H]),f[x]=v[H]}}let y=C?zs(C):Hm,O=g?Jt.fft(d,y,{rows:p,cols:u}):Jt.direct(d,y,{rows:p,cols:u}),b=Ls.findPeaks2DRegion(d,{originalData:f,filteredData:O,rows:p,cols:u,nStdDev:c});l&&(b=qs(b,r));let h=Dm(_t(b),{nRows:p,nCols:u,minX:t.minX,maxX:t.maxX,minY:t.minY,maxY:t.maxY,absoluteData:d,originalData:f,tolerances:m,nuclei:i,observedFrequencies:o,realTopDetection:s});return a&&(h=Xs(h)),h}function Dm(t,e){let{nCols:n,nRows:s,absoluteData:i,originalData:o,observedFrequencies:a,tolerances:l,nuclei:r,realTopDetection:m,minY:g,maxY:C,minX:c,maxX:u}=e,[p,d]=r,[f,y]=l,[O,b]=a,h=(C-g)/(s-1),D=(u-c)/(n-1);m&&(t=Ts(t,{nCols:n,absoluteData:i,originalData:o,minX:c,maxX:u,minY:g,maxY:C}));for(let S=t.length-1;S>=0;S--){let{x:P,y:N}=t[S];t[S].x=c+D*P,t[S].y=g+h*N,t[S].minX=c+D*t[S].minX,t[S].minY=g+h*t[S].minY,t[S].maxX=c+D*t[S].maxX,t[S].maxY=g+h*t[S].maxY}let v=[];for(let S=0;S<t.length;S++)for(let P=S;P<t.length;P++)Math.abs(t[S].x-t[P].x)*O<f&&Math.abs(t[S].y-t[P].y)*b<y?v.push(1):v.push(0);let H=hm(v),x=[];if(H)for(let S of H){let P={id:dm(),x:{delta:0,nucleus:p,resolution:D},y:{delta:0,nucleus:d,resolution:h}},N=[],j=0;for(let R=0;R<S.length;R++)S[R]===1&&(N.push(t[R]),P.x.delta+=t[R].x*t[R].z,P.y.delta+=t[R].y*t[R].z,j+=t[R].z);P.x.delta/=j,P.y.delta/=j,P.peaks=N,x.push(P)}return x}import{v4 as Om}from"@lukeed/uuid";import xm from"ml-simple-clustering";var{parse:bm,stringify:vm}=JSON;function Zd(t,e={}){let{reference:n=0,getZones:s=!1,referenceMaxShiftError:i=.08,tolerances:o=[10,100],nuclei:a=["1H","1H"],observedFrequencies:l=[400,400],jAnalyzer:r={jAxisKey:{jAxis:"y",intensity:"z"}}}=e,m=Sm(t,{observedFrequencies:l,tolerances:o,nuclei:a,jAnalyzer:r}),g=[];for(let C of m){let c=C.y.delta;Math.abs(c-n)>i||g.push(C)}return g=_t(g),s?Wt(g):g}function Sm(t,e){let{observedFrequencies:n,tolerances:s,nuclei:i,jAnalyzer:o}=e,a={observedFrequencies:n,tolerances:s,nuclei:i,dx:t[0].x.resolution,dy:t[0].y.resolution},l=.02*n[0],r=[];for(let m of t){let g=[];for(let C of m.peaks||[])g.push({...C,width:l});g.sort((C,c)=>C.y-c.y),r.push({nbPeaks:g.length,multiplicity:"",pattern:"",startX:g[0].y-l,stopX:g[g.length-1].y+l,delta:m.y.delta,observe:n[1],integralData:{value:-1,from:Number.MAX_SAFE_INTEGER,to:Number.MIN_SAFE_INTEGER},peaks:g})}for(let m=0;m<t.length;m++){let g=Lt.compilePattern(r[m],o);if(g.maskPattern&&g.multiplicity!=="m"&&g.multiplicity!==""){let C=[];for(let c=g.maskPattern.length-1;c>=0;c--)if(!g.maskPattern[c]){let u=g.peaks.splice(c,1)[0];C.push(u),g.mask.splice(c,1),g.mask2?.splice(c,1),g.maskPattern.splice(c,1),g.nbPeaks--}if(C.length>0){C.reverse();let c=Pm(C,a);for(let u of c)r.push(u)}}}return t.sort((m,g)=>g.x.delta-m.x.delta),t}function Pm(t,e){let{observedFrequencies:n,tolerances:s,nuclei:i,dx:o,dy:a}=e,l=bm(vm(t)),[r,m]=i,[g,C]=s,[c,u]=n,p=[];for(let y=0;y<l.length;y++)for(let O=y;O<l.length;O++)Math.abs(l[y].x-l[O].x)*c<g&&Math.abs(l[y].y-l[O].y)*u<C?p.push(1):p.push(0);let d=xm(p),f=[];if(d)for(let y of d){let O={id:Om(),nucleusX:r,nucleusY:m,integralData:{from:Number.MAX_SAFE_INTEGER,to:Number.MIN_SAFE_INTEGER},nbPeaks:0,multiplicity:"",pattern:"",observe:u,resolutionX:o,resolutionY:a,shiftX:0,shiftY:0},b=[],h=[Number.MAX_VALUE,0],D=[Number.MAX_VALUE,0],v=0;for(let H=y.length-1;H>=0;H--)y[H]===1&&(O.nbPeaks++,l[H].width||(l[H].width=.02),b.push(l[H]),O.shiftX+=l[H].x*l[H].z,O.shiftY+=l[H].y*l[H].z,v+=l[H].z,l[H].minX<h[0]&&(h[0]=l[H].minX),l[H].maxX>h[1]&&(h[1]=l[H].maxX),l[H].minY<D[0]&&(D[0]=l[H].minY),l[H].maxY>D[1]&&(D[1]=l[H].maxY));O.fromTo=[{from:h[0],to:h[1]},{from:D[0],to:D[1]}],O.shiftX/=v,O.shiftY/=v,O.delta1=O.shiftY,O.peaks=b,f.push(O)}return f}import{reimPhaseCorrection as Nm}from"ml-spectra-processing";var $=Math.PI/180;function Ut(t){if(["rr","ir","ri","ii"].some(e=>!(e in t)))throw new Error("four quadrants should has ir, ri and ii quadrants")}function Ws(t){if(["rr","ri"].some(e=>!(e in t)))throw new Error("Two quadrants should has ri quadrant")}import _s from"ml-matrix";import{xEnsureFloat64 as jm}from"ml-spectra-processing";function On(t){return{z:t.to2DArray().map(jm),maxZ:t.max(),minZ:t.min()}}function it(t,e){let{applyPhaseCorrection:n,keys:{re:s,im:i}}=e,o=n({re:_s.checkMatrix(t[s]?.z||[[]]),im:_s.checkMatrix(t[i]?.z||[[]])},e),a={};return a[s]={...t[s],...On(o.re)},a[i]={...t[i],...On(o.im)},{...t,...a}}function Js(t,e){Ws(t);let n=it(t,{...e,applyPhaseCorrection:Zs,keys:{re:"rr",im:"ri"}});return"ir"in n&&"ii"in n?(Ut(n),it(n,{...e,applyPhaseCorrection:Zs,keys:{re:"ir",im:"ii"}})):n}function Zs(t,e){let n=e.ph0*$,s=e.ph1*$,i=t.re.rows;for(let 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alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{js:[],delta:1.24,multiplicity:"s",assignment:"CH\u2083"}],integration:9,from:1.235,to:1.2449999999999999}],nucleus:"1H",solvent:"D\u2082O"},{names:["chloroform"],smiles:"ClC(Cl)Cl",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["18-crown-6"],smiles:"C1COCCOCCOCCOCCOCCO1",ranges:[{signals:[{js:[],delta:3.8,multiplicity:"s",assignment:"CH\u2082"}],integration:24,from:3.795,to:3.8049999999999997}],nucleus:"1H",solvent:"D\u2082O"},{names:["cyclohexane"],smiles:"C1CCCCC1",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["1,2-dichloroethane"],smiles:"ClCCCl",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["dichloromethane"],smiles:"ClCCl",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.17,assignment:"CH\u2083"}],integration:6,from:1.1475,to:1.1925},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.56,assignment:"CH\u2082"}],integration:4,from:3.52875,to:3.59125}],nucleus:"1H",solvent:"D\u2082O"},{names:["diglyme"],smiles:"COCCOCCOC",ranges:[{signals:[{js:[],delta:3.67,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.645,to:3.695},{signals:[{js:[],delta:3.61,assignment:"CH\u2082",multiplicity:"m"}],integration:4,from:3.585,to:3.635},{signals:[{js:[],delta:3.37,multiplicity:"s",assignment:"OCH\u2083"}],integration:6,from:3.365,to:3.375}],nucleus:"1H",solvent:"D\u2082O"},{names:["dimethylformamide"],smiles:"C(=O)N(C)C",ranges:[{signals:[{js:[],delta:7.92,multiplicity:"s",assignment:"CH"}],integration:1,from:7.915,to:7.925},{signals:[{js:[],delta:3.01,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.005,to:3.0149999999999997},{signals:[{js:[],delta:2.85,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.845,to:2.855}],nucleus:"1H",solvent:"D\u2082O"},{names:["1,4-dioxane"],smiles:"C1COCCOC1",ranges:[{signals:[{js:[],delta:3.75,multiplicity:"s",assignment:"CH\u2082"}],integration:8,from:3.745,to:3.755}],nucleus:"1H",solvent:"D\u2082O"},{names:["DME","diethyl ether"],smiles:"CCOCC",ranges:[{signals:[{js:[],delta:3.37,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:3.365,to:3.375},{signals:[{js:[],delta:3.6,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.595,to:3.605}],nucleus:"1H",solvent:"D\u2082O"},{names:["ethane"],smiles:"CC",ranges:[{signals:[{js:[],delta:.82,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.815,to:.825}],nucleus:"1H",solvent:"D\u2082O"},{names:["ethanol"],smiles:"CCO",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.17,assignment:"CH\u2083"}],integration:3,from:1.1475,to:1.1925},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:3.65,assignment:"CH\u2082"}],integration:2,from:3.61875,to:3.68125}],nucleus:"1H",solvent:"D\u2082O"},{names:["ethyl acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{js:[],delta:2.07,multiplicity:"s",assignment:"CH\u2083CO"}],integration:3,from:2.065,to:2.0749999999999997},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:4.14,assignment:"CH\u2082CH\u2083"}],integration:2,from:4.10875,to:4.17125},{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.24,assignment:"CH\u2082CH\u2083"}],integration:3,from:1.2175,to:1.2625}],nucleus:"1H",solvent:"D\u2082O"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{js:[],delta:5.44,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:5.4350000000000005,to:5.445}],nucleus:"1H",solvent:"D\u2082O"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{js:[],delta:3.65,multiplicity:"s",assignment:"CH\u2082"}],integration:4,from:3.645,to:3.655}],nucleus:"1H",solvent:"D\u2082O"},{names:["H grease\u1DA0"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{js:[],delta:.28,multiplicity:"s",assignment:"CH\u2083"}],integration:18,from:.275,to:.28500000000000003}],nucleus:"1H",solvent:"D\u2082O"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{js:[{coupling:9.5,multiplicity:"d"}],delta:2.61,assignment:"CH\u2083"}],integration:18,from:2.5931249999999997,to:2.626875}],nucleus:"1H",solvent:"D\u2082O"},{names:["hydrogen"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{js:[],delta:7.78,multiplicity:"s",assignment:"CH(2)"}],integration:1,from:7.775,to:7.785},{signals:[{js:[],delta:7.14,multiplicity:"s",assignment:"CH(4,5)"}],integration:2,from:7.135,to:7.145}],nucleus:"1H",solvent:"D\u2082O"},{names:["methane"],smiles:"C",ranges:[{signals:[{js:[],delta:.18,multiplicity:"s",assignment:"CH\u2084"}],integration:4,from:.175,to:.185}],nucleus:"1H",solvent:"D\u2082O"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{js:[],delta:3.34,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:3.335,to:3.3449999999999998}],nucleus:"1H",solvent:"D\u2082O"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{js:[],delta:4.4,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:4.3950000000000005,to:4.405}],nucleus:"1H",solvent:"D\u2082O"},{names:["n-pentane"],smiles:"CCCCC",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{js:[{coupling:7.3,multiplicity:"t"}],delta:.88,assignment:"CH\u2083"}],integration:6,from:.85675,to:.90325},{signals:[{js:[{coupling:7.3,multiplicity:"sept"}],delta:1.3,assignment:"CH\u2082"}],integration:2,from:1.24025,to:1.35975}],nucleus:"1H",solvent:"D\u2082O"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{js:[{coupling:6,multiplicity:"d"}],delta:1.17,assignment:"CH\u2083"}],integration:6,from:1.1575,to:1.1824999999999999},{signals:[{js:[{coupling:6,multiplicity:"sept"}],delta:4.02,assignment:"CH"}],integration:1,from:3.9699999999999998,to:4.069999999999999}],nucleus:"1H",solvent:"D\u2082O"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{js:[{coupling:6.4,multiplicity:"d"},{coupling:1.5,multiplicity:"t"}],delta:1.7,assignment:"CH\u2083"}],integration:3,from:1.68325,to:1.71675},{signals:[{js:[{coupling:10,multiplicity:"d"}],delta:4.95,assignment:"CH\u2082(1)"}],integration:1,from:4.9325,to:4.9675},{signals:[{js:[{coupling:17,multiplicity:"d"}],delta:5.06,assignment:"CH\u2082(2)"}],integration:1,from:5.0337499999999995,to:5.08625},{signals:[{js:[],delta:5.9,assignment:"CH",multiplicity:"m"}],integration:1,from:5.875,to:5.925000000000001}],nucleus:"1H",solvent:"D\u2082O"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{js:[],delta:8.52,assignment:"CH(2,6)",multiplicity:"m"}],integration:2,from:8.495,to:8.545},{signals:[{js:[],delta:7.45,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.425,to:7.4750000000000005},{signals:[{js:[],delta:7.87,assignment:"CH(4)",multiplicity:"m"}],integration:1,from:7.845,to:7.8950000000000005}],nucleus:"1H",solvent:"D\u2082O"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{js:[],delta:6.93,assignment:"CH(2,5)",multiplicity:"m"}],integration:2,from:6.904999999999999,to:6.955},{signals:[{js:[],delta:6.26,assignment:"CH(3,4)",multiplicity:"m"}],integration:2,from:6.234999999999999,to:6.285}],nucleus:"1H",solvent:"D\u2082O"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{js:[],delta:3.07,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.045,to:3.0949999999999998},{signals:[{js:[],delta:1.87,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.8450000000000002,to:1.895}],nucleus:"1H",solvent:"D\u2082O"},{names:["silicone grease"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.74,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.7150000000000003,to:3.765},{signals:[{js:[],delta:1.88,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.855,to:1.9049999999999998}],nucleus:"1H",solvent:"D\u2082O"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.99,assignment:"CH\u2083"}],integration:6,from:.9675,to:1.0125},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.57,assignment:"CH\u2082"}],integration:4,from:2.53875,to:2.60125}],nucleus:"1H",solvent:"D\u2082O"}];import{linearSumAssignment as ti}from"linear-sum-assignment";import{Matrix as km}from"ml-matrix";import{gaussianFct as Tm}from"ml-peak-shape-generator";import{xFindClosestIndex as Ks,xMaxValue as Em}from"ml-spectra-processing";var{stringify:wm,parse:Im}=JSON;function Vt(t){return Im(wm(t))}function ni(t,e,n={}){let s=Vt(t).sort((l,r)=>l.x-r.x),i=s.map(l=>l.x),{markSolventPeaks:o=!1,solventZoneExtension:a=1.2}=n;for(let l of e){let r=l.peaks?l.peaks:zm(l);r.sort((S,P)=>S.x-P.x);let m=Ks(i,r[r.length-1].x+a),g=Ks(i,r[0].x-a),C=s.filter((S,P)=>P>=g&&P<=m),c=[],u=[],p=[];for(let S of C){let{peaks:P,delta:N}=Qs(S,l,r),j=qm(P,C),R=0,F=0,M=0;for(let w=0;w<j.length;w++)F+=Math.abs(P[w].y-j[w].y),R+=Math.abs(P[w].x-j[w].x);j.length===0?(R=Number.MAX_SAFE_INTEGER,F=Number.MAX_SAFE_INTEGER,M=Number.MAX_SAFE_INTEGER):M=Tm(Math.abs(l.delta-N),.5),c.push(F),u.push(R),p.push(M)}let[d,f,y]=[c,u,p].map(S=>{let P=Em(S);return P===0?1:P}),O=-1,b=Number.MAX_SAFE_INTEGER,h=[];for(let S=0;S<u.length;S++){let P=(c[S]/d+u[S]/f+1-p[S]/y)/3;h.push(P),b>P&&(O=S,b=P)}if(b<0||O<0)return s;let{peaks:D}=Qs(C[O],l,r),v=ei(D,C),{rowAssignments:H,gain:x}=ti(v,{maximaze:!1});if(x<0)return s;if(o)for(let S of H)s[S+g].kind="solvent";else{H.sort((S,P)=>P-S);for(let S of H)s.splice(S+g,1)}}return s}function zm(t,e={}){let n=tt([t]),s=J(n),{frequency:i=400,maxClusterSize:o=8}=e;return s.clusters=V(s,{frequency:i,maxClusterSize:o}),U(s).filter(l=>l.x<1e3)}function Qs(t,e,n){let s=JSON.parse(JSON.stringify(n)),i=t.x-e.delta;n.length>1&&n.length%2===0&&(i+=n[0].x);let o=s.reduce((l,r)=>r.y>l?r.y:l,s[0].y),a=0;for(let l of s)l.x+=i,l.y/=o,a+=l.x;return{peaks:s,delta:a/s.length}}function qm(t,e){let n=ei(t,e),{rowAssignments:s,gain:i}=ti(n,{maximaze:!1});if(i===-1)return[];let o=[],a=Number.MIN_SAFE_INTEGER;for(let l of s)a<e[l].y&&(a=e[l].y),o.push({...e[l]});return o.forEach((l,r,m)=>m[r].y/=a),o}function ei(t,e){let n=e.length,s=t.length,i=new km(s,n);for(let o=0;o<s;o++)for(let a=0;a<n;a++)i.set(o,a,Math.abs(t[o].x-e[a].x));return i}import{v4 as Xm}from"@lukeed/uuid";function Y5(t,e,n={}){let{frequency:s=400}=n,i=Ft(Vt(t)),o=[];for(let r of i){let m=r.id;for(let g of r.signals||[]){let 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q.find(e=>{let{label:n,value:s,names:i}=e;return[n,s,...i].includes(t.replace(/\./,""))})}function ii(t,e=[]){let n=Gt(t);return n&&!e.includes(n.label)&&!e.includes(n.value)&&!n.names.some(s=>e.includes(s))}function G5(t,e=[]){if(t===void 0||t.length===0)return!1;let n=zt(t);return n.join("").length===t.length&&n.every(i=>ii(i,e))}function Q5(t){let e=Gt(t);if(!e)throw new Error(`multiplet ${t} is not supported`);let{value:n,label:s}=e;return t===s?n:s}var bn={};A(bn,{DOMAIN_UPDATE_RULES:()=>Lm,apply:()=>Wm,id:()=>oi,isApplicable:()=>ai,name:()=>Ym,reduce:()=>_m});function xn(t,e){let{lineBroadening:n,gaussBroadening:s,lineBroadeningCenter:i}=e,o=t.filters?.find(c=>c.name==="digitalFilter"&&c.flag),a=o?Math.floor(o.value.digitalFilterValue):0,l=t.data.re,r=t.data.im,m=t.data.x,g=l.length,C=(m[g-1]-m[0])/(g-1);return G({re:l,im:r},{pointsToShift:a,compose:{length:g,shapes:[{start:0,shape:{kind:"lorentzToGauss",options:{length:g,dw:C,exponentialHz:s>0?n:-n,gaussianHz:s,center:i}}}]}})}var oi="apodization",Ym="Apodization",Lm={updateXDomain:!0,updateYDomain:!1};function Wm(t,e){if(!ai(t))throw new Error("apodization not applicable on this data");let{lineBroadening:n=1,gaussBroadening:s=0,lineBroadeningCenter:i=0}=e;if(Object.keys(e).length===0){let a=t.filters?.find(l=>l.name===oi);a&&(a.value={lineBroadening:n,gaussBroadening:s,lineBroadeningCenter:i})}let o=xn(t,{lineBroadening:n,gaussBroadening:s,lineBroadeningCenter:i});t.data={...t.data,re:o.re,im:o.im}}function ai(t){return!!(t.info.isComplex&&t.info.isFid)}function _m(t,e){return{once:!0,reduce:e}}var vn={};A(vn,{DOMAIN_UPDATE_RULES:()=>Um,apply:()=>Vm,id:()=>li,isApplicable:()=>ri,name:()=>Jm,reduce:()=>Gm});import{xSequentialFill as Zm}from"ml-spectra-processing";function ot(t,e){let{re:n,im:s}=t,{nbCoefficients:i,nbPoints:o,nbInputs:a=n.length/2}=e,l=Math.abs(o),r=o<0?l:0,m=2*Math.ceil((a+l+i)/2);if(n.length<m-r)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${n.length})`);let g=new Float64Array(2*m);for(let u=0;u<m-r;u++)g.set([n[u],s[u]],(u+r)*2);xs(g,{nbInputs:a*2,nbCoefficients:i,nbPoints:l*2,output:g});let C=new Float64Array(n.length),c=new Float64Array(s.length);for(let u=0;u<2*l;u+=2)C[u>>1]=g[u],c[u>>1]=g[u+1];return o<0?(C.set(n.slice(0,n.length-l),l),c.set(s.slice(0,n.length-l),l)):(C.set(n.slice(o),l),c.set(s.slice(o),l)),{re:C,im:c}}var li="backwardLinearPrediction",Jm="Backward Linear Prediction Filter",Um={updateXDomain:!0,updateYDomain:!0};function Vm(t,e={}){if(!ri(t))throw new Error("Digital Filter is not applicable on this data");let{info:n,data:{re:s,im:i}}=t,{lpNumberOfCoefficients:o=0,tdOff:a=0}=n,{nbCoefficients:l=o,nbPoints:r=a/2,nbInputs:m=Math.floor(s.length/2-l-r)}=e,{re:g,im:C}=ot({re:s,im:i},{nbCoefficients:l,nbInputs:m,nbPoints:r}),c=t.filters.find(p=>p.name===li);c&&(c.value={nbCoefficients:l,nbPoints:r,nbInputs:m});let u=t.data.x;Object.assign(t.data,{re:g,im:C,x:r<0?Zm({from:0,size:g.length,step:u[1]-u[0]}):u})}function ri(t){return!!(t.info.isComplex&&t.info.isFid)}function Gm(){return{once:!0,reduce:void 0}}var Sn={};A(Sn,{DOMAIN_UPDATE_RULES:()=>eg,apply:()=>sg,id:()=>tg,isApplicable:()=>mi,name:()=>ng,reduce:()=>ig});import $m from"ml-airpls";import Km from"ml-baseline-correction-regression";import{xyEquallySpaced as Qm}from"ml-spectra-processing";var tg="baselineCorrection",ng="Baseline correction",eg={updateXDomain:!1,updateYDomain:!1};function sg(t,e){if(!mi(t))throw new Error("baselineCorrection not applicable on this 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Float64Array(t.data.im),o=Math.floor(n),a=0;o+=0;let l=new Float64Array(s.length),r=new Float64Array(i.length);l.set(s.slice(o)),l.set(s.slice(a,o),s.length-o),r.set(i.slice(o)),r.set(i.slice(a,o),i.length-o),t.data.re=l,t.data.im=r}function ci(t){return!!(t.info.isComplex&&t.info.isFid)}function rg(){return{once:!0,reduce:void 0}}var Nn={};A(Nn,{DOMAIN_UPDATE_RULES:()=>cg,apply:()=>Cg,id:()=>mg,isApplicable:()=>ui,name:()=>gg,reduce:()=>ug});import{xEnsureFloat64 as jn,xyEquallySpaced as Ci}from"ml-spectra-processing";var mg="equallySpaced",gg="Equally spaced",cg={updateXDomain:!1,updateYDomain:!1};function Cg(t,e={}){if(!ui(t))throw new Error("Equally Spaced is not applicable on this data");let{from:n,to:s,numberOfPoints:i,exclusions:o}=e,{x:a,re:l,im:r}=t.data,m=Ci({x:a,y:l},{from:n,to:s,numberOfPoints:i,exclusions:o});if(t.data.x=jn(m.x),t.data.re=jn(m.y),r){let g=Ci({x:a,y:l},{from:n,to:s,numberOfPoints:i,exclusions:o});t.data.im=jn(g.y)}}function ui(t){return!!(t.info.isComplex&&!t.info.isFid)}function ug(){return{once:!1,reduce:null}}var Mn={};A(Mn,{DOMAIN_UPDATE_RULES:()=>yg,apply:()=>hg,id:()=>fg,isApplicable:()=>fi,name:()=>dg,reduce:()=>Hg});import{xySetYValue as pi,zonesNormalize as pg}from"ml-spectra-processing";var fg="exclusionZones",dg="Exclusion zones",yg={updateXDomain:!1,updateYDomain:!1};function hg(t,e=[]){if(!fi(t))throw new Error("Exclusion Zones filter not applicable on this data");let{x:n,re:s,im:i}=t.data;t.data.re=Float64Array.from(pi({x:n,y:s},{zones:e}).y),t.data.im=i&&Float64Array.from(pi({x:n,y:s},{zones:e}).y)}function fi(t){return!!t.info.isFt}function Hg(t,e){return{once:!0,reduce:pg(t.concat(e))}}var Rn={};A(Rn,{DOMAIN_UPDATE_RULES:()=>Pg,apply:()=>jg,id:()=>vg,isApplicable:()=>Di,name:()=>Sg,reduce:()=>Ng});import{reimFFT as Og,reimPhaseCorrection as xg,xMean as Hi,xMultiply as bg}from"ml-spectra-processing";function di(t){return t!==0&&(t&t-1)===0}import{xSequentialFill as Dg}from"ml-spectra-processing";function yi(t){return t===0?1:(t--,t|=t>>1,t|=t>>2,t|=t>>4,t|=t>>8,t|=t>>16,t+1)}function hi(t,e){let{x:n,re:s,im:i}=t.data,o=yi(n.length),a=new Float64Array(o),l=new Float64Array(o),r=t.info?.digitalFilter||0,m=r>0?Math.floor(r):0;a.set(s.slice(0,o-m)),l.set(i.slice(0,o-m)),m>0&&e&&(a.set(s.slice(s.length-m),o-m),l.set(i.slice(s.length-m),o-m));let g=Dg({from:n[0],size:o,step:n[1]-n[0]});t.data={...t.data,re:a,im:l,x:g}}var vg="fft",Sg="FFT",Pg={updateXDomain:!0,updateYDomain:!0};function jg(t){if(!Di(t))throw new Error("fft not applicable on this data");Fg(t);let e=t.filters.some(o=>o.name==="digitalFilter"&&o.flag),{info:{aqMod:n}}=t;n===1&&Rg(t,e),di(t.data.x.length)||hi(t,e);let{data:s,info:i}=t;if(Object.assign(s,Og({re:s.re,im:i.reverse?bg(s.im,-1):s.im},{applyZeroShift:!0})),e){let{digitalFilter:o=0}=i,a=(o-Math.floor(o))*Math.PI*2,l=Math.floor(o)%2?180*$:0;Object.assign(s,xg(s,l,-a,{reverse:!0}))}t.data.x=Mg(t),t.info={...t.info,isFid:!1,isFt:!0}}function Di(t){return!!(t.info.isComplex&&t.info.isFid)}function Ng(){return{once:!0,reduce:void 0}}function Mg(t){let e=t.info,n=Number(e.baseFrequency),s=Number(e.frequencyOffset),i=Number(e.spectralWidth),o=s/n,a=.5*i,l=t.data.x.length,r=o-a,m=i/(l-1),g=new Float64Array(l);for(let C=0;C<l;C++)g[C]=r,r+=m;return g}function Rg(t,e){let{digitalFilter:n=0}=e&&t.info?t.info:{},s=t.data,i=s.re.length,o=new Float64Array(s.re),a=new Float64Array(s.im),l=Hi(s.re.slice(i*.75>>0,i-n)),r=Hi(s.im.slice(i*.75>>0,i-n));for(let m=e?0:n;m<i-n;m++)o[m]-=l,a[m]-=r;return Object.assign(t.data,{re:o,im:a}),t}function Fg(t){let{data:e}=t;if(e.x.length!==e.re.length||e.x.length!==e.im.length)throw new Error("The length of data should be equal")}var Fn={};A(Fn,{DOMAIN_UPDATE_RULES:()=>Ig,apply:()=>kg,id:()=>Oi,isApplicable:()=>xi,name:()=>wg,reduce:()=>Tg});import{xSequentialFill as Ag}from"ml-spectra-processing";function at(t,e){let{re:n,im:s}=t,{nbCoefficients:i,nbPoints:o,nbInputs:a=n.length}=e,l=Math.abs(o),r=o<0?l:0,m=2*Math.ceil((a+l+i)/2);if(n.length<m-r)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${n.length})`);let g=new Float64Array(2*m),C=n.length-m+r;for(let p=0;p<m-r;p++)g.set([n[C+p],s[C+p]],2*p);bs(g,{nbInputs:a*2,nbCoefficients:i,nbPoints:l*2,output:g});let c=new Float64Array(n.length+r),u=new Float64Array(r+s.length);o<0?(c.set(n),u.set(s)):(c.set(n.slice(0,n.length-o)),u.set(s.slice(0,s.length-o)));for(let 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Tg(){return{once:!0,reduce:void 0}}var An={};A(An,{DOMAIN_UPDATE_RULES:()=>Bg,apply:()=>Yg,id:()=>Si,isApplicable:()=>Pi,name:()=>Xg,reduce:()=>Wg});import{reimAbsolute as Eg,reimAutoPhaseCorrection as zg,reimPhaseCorrection as qg,xEnsureFloat64 as bi}from"ml-spectra-processing";var Si="phaseCorrection",Xg="Phase correction",Bg={updateXDomain:!1,updateYDomain:!1};function Yg(t,e={}){if(!Pi(t))throw new Error("phaseCorrection not applicable on this data");let{absolute:n=!1}=e,s=t.filters?.find(i=>i.name===Si);if(n){let{re:i,im:o}=t.data;t.data.re=Eg({re:i,im:o}),t.data.im=new Float64Array(0),s&&(s.value={...s.value,ph0:0,ph1:0,absolute:n})}else if("ph0"in e&&"ph1"in e){let{ph0:i,ph1:o}=e;vi(t,{ph0:i,ph1:o}),s&&(s.value={...s.value,absolute:n})}else{let{ph0:i,ph1:o}=Lg(t);vi(t,{ph0:i,ph1:o}),s&&(s.value={...s.value,absolute:n,ph0:i,ph1:o})}}function vi(t,e){let{ph0:n,ph1:s}=e,{re:i,im:o}=t.data,a=qg({re:i,im:o},n*Math.PI/180,s*Math.PI/180,{reverse:!0});t.data={...t.data,re:bi(a.re),im:bi(a.im)}}function Lg(t,e={}){let{minRegSize:n=5,maxDistanceToJoin:s=128,magnitudeMode:i=!0,factorNoise:o=5,reverse:a=!0}=e;return zg(t.data,{minRegSize:n,maxDistanceToJoin:s,magnitudeMode:i,factorNoise:o,reverse:a})}function Pi(t){return!!(t.info.isComplex&&!t.info.isFid)}function Wg(t,e){return{once:!0,reduce:e}}var wn={};A(wn,{DOMAIN_UPDATE_RULES:()=>Jg,apply:()=>Ug,id:()=>_g,isApplicable:()=>Vg,name:()=>Zg,reduce:()=>Gg});var _g="shiftX",Zg="Shift X",Jg={updateXDomain:!0,updateYDomain:!1};function Ug(t,e={}){let{shift:n=0}=e;t.data.x=t.data.x.map(s=>s+n)}function Vg(){return!0}function Gg(t,e){let{shift:n=0}=t,{shift:s=0}=e;return{once:!0,reduce:{shift:n+s}}}var In={};A(In,{DOMAIN_UPDATE_RULES:()=>tc,apply:()=>nc,filterXY:()=>Ni,id:()=>Kg,isApplicable:()=>ji,name:()=>Qg,reduce:()=>ec});import*as $g from"ml-signal-processing";var 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1",hc={updateXDomain:!0,updateYDomain:!0};function Hc(t,e={}){if(!zi(t))throw new Error("Backward Linear Prediction on dimension 1 is not applicable on this data");let{data:{re:n,im:s},info:i}=t,o=n.z,a=s.z,l=o.length,r=o[0].length,m=[],g=[],{lpNumberOfCoefficients:C=[15,15],tdOff:c=[0,0]}=i,{nbCoefficients:u=C[0],nbPoints:p=c[0]/2,nbInputs:d=Math.floor(r-(p<0?0:p)-u)}=e;if(p===0||u===0)return;let f=t.filters.find(h=>h.name===Ei);f&&(f.value={nbCoefficients:u,nbPoints:p,nbInputs:d});for(let h=0;h<l;h++){let{re:D,im:v}=ot({re:o[h],im:a[h]},{nbInputs:d,nbPoints:p,nbCoefficients:u});m.push(D),g.push(v)}let y=Ti(m),O=Ti(g),b={re:{...n,z:m,minZ:y.min,maxZ:y.max},im:{...s,z:g,minZ:O.min,maxZ:O.max}};if(p<0){let h=o[0].length,{minX:D,maxX:v}=n,H=(v-D)/(h-1);b.re.maxX=v+H*Math.abs(p)}Object.assign(t.data,b)}function zi(t){return!!(t.info.isComplex&&t.info.isFid)}function Dc(){return{once:!0,reduce:void 0}}var qn={};A(qn,{DOMAIN_UPDATE_RULES:()=>xc,apply:()=>bc,id:()=>Bi,isApplicable:()=>Yi,name:()=>Oc,reduce:()=>vc});import{matrixCreateEmpty as qi,matrixMinMaxZ as Xi}from"ml-spectra-processing";var Bi="blpDimension2",Oc="Backward-LP Dimension 2",xc={updateXDomain:!0,updateYDomain:!0};function bc(t,e={}){if(!Yi(t))throw new Error("Backward Linear Prediction on dimension 2 is not applicable on this data");let{info:n,data:{re:s,im:i}}=t,o=s.z,a=i.z,l=o.length,r=o[0].length,{lpNumberOfCoefficients:m=[15,15],tdOff:g=[0,0]}=n,{nbCoefficients:C=m[1],nbPoints:c=g[1]/2,nbInputs:u=Math.floor(l-C-(c<0?0:c))}=e;if(c===0||C===0)return;let p=t.filters.find(D=>D.name===Bi);p&&(p.value={nbCoefficients:C,nbPoints:c,nbInputs:u});let d=c<0?-1*c:0,f=qi({nbRows:l+d,nbColumns:r}),y=qi({nbRows:l+d,nbColumns:r});for(let D=0;D<r;D++){let{re:v,im:H}=ot({re:T(o,D),im:T(a,D)},{nbInputs:u,nbPoints:c,nbCoefficients:C});E(f,v,D),E(y,H,D)}let O=Xi(f),b=Xi(y),h={re:{...s,z:f,minZ:O.min,maxZ:O.max},im:{...i,z:y,minZ:b.min,maxZ:b.max}};if(c<0){let{minY:D,maxY:v}=s,H=(v-D)/(l-1),x=v+H*d;h.re.maxY=x,h.im.maxY=x}Object.assign(t.data,h)}function Yi(t){return!!(t.info.isComplex&&t.info.isFid)}function vc(){return{once:!0,reduce:void 0}}var Xn={};A(Xn,{DOMAIN_UPDATE_RULES:()=>Pc,apply:()=>jc,id:()=>Wi,isApplicable:()=>_i,name:()=>Sc,reduce:()=>Nc});function Li(t,e){let{digitalFilterValue:n=0}=e,s=new Float64Array(t.re),i=new Float64Array(t.im),o=Math.floor(n),a=0;o+=0;let l=new Float64Array(s.length),r=new Float64Array(i.length);return l.set(s.slice(o)),l.set(s.slice(a,o),s.length-o),r.set(i.slice(o)),r.set(i.slice(a,o),i.length-o),{re:l,im:r}}var Wi="digitalFilter2D",Sc="Digital filter on Dimension 1",Pc={updateXDomain:!1,updateYDomain:!1};function jc(t,e={}){if(!_i(t))throw new Error("Digital filter on dimension 1 is not applicable on this data");let{data:{re:n,im:s}}=t,i=n.z,o=s.z,a=i.length,l=[],r=[],{digitalFilterValue:m}=e;if(!m||m===0)return;let g=t.filters.find(C=>C.name===Wi);g&&(g.value={digitalFilterValue:m});for(let C=0;C<a;C++){let{re:c,im:u}=Li({re:i[C],im:o[C]},{digitalFilterValue:m});l.push(c),r.push(u)}Object.assign(t.data.re,{z:l}),Object.assign(t.data.im,{z:r})}function _i(t){return!!(t.info.isComplex&&t.info.isFid)}function Nc(){return{once:!0,reduce:void 0}}var Yn={};A(Yn,{DOMAIN_UPDATE_RULES:()=>kc,apply:()=>Tc,id:()=>wc,isApplicable:()=>Qi,name:()=>Ic,reduce:()=>Ec});import{xEnsureFloat64 as Ki}from"ml-spectra-processing";import{Matrix as Ui}from"ml-matrix";import{reimFFT as Mc,reimPhaseCorrection as Vi,xMultiply as Rc}from"ml-spectra-processing";import{xMean as Zi}from"ml-spectra-processing";function Ji(t,e={}){let{digitalFilterValue:n=0}=e,s=t.re.length,i=new Float64Array(t.re),o=new Float64Array(t.im),a=Zi(t.re.slice(s*.75>>0,s-n)),l=Zi(t.im.slice(s*.75>>0,s-n));for(let r=n;r<s-n;r++)i[r]-=a,o[r]-=l;return{re:i,im:o}}function Gi(t,e={}){let{re:n,im:s}=t,i=n.length,o=n[0].length,{reverse:a,digitalFilterValue:l=0}=e,r=new Ui(i,o),m=new Ui(i,o),{phaseCorrection:g={}}=e,{ph0:C,ph1:c,mode:u="no"}=g;for(let p=0;p<i;p++){let d={re:n[p],im:a?Rc(s[p],-1):s[p]};Object.assign(d,Ji(d,{digitalFilterValue:l})),Object.assign(d,Mc(d,{applyZeroShift:!0}));let f=l*Math.PI*2;f>0&&Object.assign(d,Vi(d,0,-f,{reverse:!0})),u==="pk"&&C!==void 0&&c!==void 0&&Object.assign(d,Vi(d,C*Math.PI/180,c*Math.PI/180,{reverse:!0})),r.setRow(p,d.re),m.setRow(p,d.im)}return{re:r,im:m}}import{xAdd as Fc,xMultiply as Ac,xSubtract as Bn}from"ml-spectra-processing";function $i(t){let{re:{z:e},im:{z:n}}=t,s=[],i=[];for(let o=0;o<e.length;o+=2){let a=e[o],l=n[o],r=e[o+1],m=n[o+1];s.push(Bn(Ac(m,-1),l)),s.push(Bn(r,a)),i.push(Fc(r,a)),i.push(Bn(m,l))}return{re:s,im:i}}var wc="fftDimension1",Ic="FFT Dimension 1",kc={updateXDomain:!0,updateYDomain:!0};function Tc(t,e){if(!Qi(t))throw new Error("fft dimension 1 not applicable on this data");let{data:n,info:s}=t,{digitalFilter:i=0,reverse:o=[!1,!1]}=s,a=s.acquisitionScheme.toLowerCase();if(n.re.z.length!==n.im.z.length||n.re.z[0].length!==n.im.z[0].length)throw new RangeError("real and imaginary data must have the same dimensionality");let l=a==="echo-antiecho"?$i(n):{re:n.re.z,im:n.im.z},r=Gi(l,{acquisitionScheme:a,...e,reverse:o[0],digitalFilterValue:i});t.data.re.z=r.re.to2DArray().map(Ki),t.data.im.z=r.im.to2DArray().map(Ki)}function Qi(t){return!!(t.info.isComplex&&t.info.isFid)}function Ec(){return{once:!0,reduce:void 0}}var Ln={};A(Ln,{DOMAIN_UPDATE_RULES:()=>Zc,apply:()=>Jc,id:()=>Wc,isApplicable:()=>so,name:()=>_c,reduce:()=>Vc});import{matrixMinMaxZ as Lc}from"ml-spectra-processing";import{Matrix as mt}from"ml-matrix";import{reimAbsolute as zc,reimFFT as qc,reimPhaseCorrection as Xc,xMultiply as Bc}from"ml-spectra-processing";function no(t,e){let n={re:mt.checkMatrix(t.re),im:mt.checkMatrix(t.im)},s=n.re.rows,i=n.re.columns,{acquisitionScheme:o,reverse:a}=e,l={...e},r={};if(o==="notPhaseSensitive"){let m=new mt(s,i),g=new mt(s,i);for(let C=0;C<i;C++){let c={re:n.re.getColumn(C),im:a||o==="notPhaseSensitive"?Bc(n.im.getColumn(C),-1):n.im.getColumn(C)};c.re[0]*=.5,c.im[0]*=.5;let{re:u,im:p}=to(c,l);m.setColumn(C,u),g.setColumn(C,p)}r.rr=m,r.ir=g}else for(let m in n){let g=o==="SEQ"?s:s/2,C=new mt(g,i),c=new mt(g,i);for(let u=0;u<i;u++){let p=Yc(n[m],{acquisitionScheme:o,index:u,reverse:a});p.re[0]*=.5,p.im[0]*=.5;let{re:d,im:f}=to(p,l);C.setColumn(u,d),c.setColumn(u,f)}m==="re"?(r.rr=C,r.ri=c):(r.ir=C,r.ii=c)}return r}function to(t,e){let{acquisitionScheme:n,phaseCorrection:s={}}=e;t.re[0]*=.5,t.im[0]*=.5;let i=qc(t,{applyZeroShift:n!=="SEQ"}),{mode:o,ph0:a,ph1:l}=s;return(o&&o==="mc"||n==="notPhaseSensitive")&&Object.assign(i,{re:zc(i),im:new Float64Array(t.re.length)}),o==="pk"&&a!==void 0&&l!==void 0&&Object.assign(i,Xc(i,a*Math.PI/180,l*Math.PI/180)),i}function Yc(t,e){let{index:n}=e,s=(e.acquisitionScheme||"").toLocaleLowerCase();if(s==="seq")return{re:t.getColumn(n),im:new Float64Array(t.rows)};let i=t.rows/2,o=new Float64Array(i),a=new Float64Array(i);if(e.reverse||s==="notphasesensitive")for(let r=0;r<i;r++)o[r]=t.get(2*r,n),a[r]=-t.get(2*r+1,n);else for(let r=0;r<i;r++)o[r]=t.get(2*r,n),a[r]=t.get(2*r+1,n);if(["states-tppi","tppi"].some(r=>s===r))for(let r=0;r<i;r+=2)o[r]*=-1,a[r]*=-1;return{re:o,im:a}}function eo(t){let e=[],n=[];for(let s=0;s<t.baseFrequency.length;s++){let i=t.baseFrequency[s],o=t.frequencyOffset[s],a=t.spectralWidth[s],l=o/i;e.push(l-a*.5),n.push(l+a*.5)}return{minX:e[0],maxX:n[0],minY:e[1],maxY:n[1]}}var Wc="fftDimension2",_c="FFT Dimension 2",Zc={updateXDomain:!0,updateYDomain:!0};function Jc(t,e){if(!so(t))throw new Error("fft dimension 2 not applicable on this data");let{data:n,info:s}=t,i=s.acquisitionScheme;if(n.re.z.length!==n.im.z.length||n.re.z[0].length!==n.im.z[0].length)throw new RangeError("real and imaginary data must have the same dimensionality");let o={re:n.re.z,im:n.im.z},{reverse:a=[!1,!1]}=s,l=no({re:o.re,im:o.im},{reverse:a[1],acquisitionScheme:i,...e});t.data={...Uc(l,s)};let{isFid:r,isComplex:m,...g}=s;t.info={...g,isFt:!0}}function Uc(t,e){let n={},{acquisitionScheme:s}=e,i=eo(e),o=a=>{for(let l of a){let r=Object.values(t[l])[0],{min:m,max:g}=Lc(r);n[l]={z:r,maxZ:g,minZ:m,...i}}return n};return o(s==="notPhaseSensitive"?["rr","ir"]:["rr","ir","ri","ii"])}function so(t){return!!(t.info.isComplex&&t.info.isFid)}function Vc(){return{once:!0,reduce:void 0}}var Wn={};A(Wn,{DOMAIN_UPDATE_RULES:()=>$c,apply:()=>Kc,id:()=>oo,isApplicable:()=>ao,name:()=>Gc,reduce:()=>Qc});import{matrixMinMaxZ as io}from"ml-spectra-processing";var oo="flpDimension1",Gc="Fordward-LP Dimension 1",$c={updateXDomain:!0,updateYDomain:!0};function Kc(t,e={}){if(!ao(t))throw new Error("Forward Linear Prediction on dimension 1 is not applicable on this data");let{info:n,data:{re:s,im:i}}=t,o=s.z,a=i.z,l=o.length,r=o[0].length,m=[],g=[],{lpNumberOfCoefficients:C=[0,0],linearPredictionBin:c=[0,0],spectrumSize:u=[r,l],numberOfPoints:p=[r,l]}=n,{nbPoints:d=lt(u[0],p[0],c[0])/-2,nbCoefficients:f=C[0],nbInputs:y=Math.floor(r-f-(d<0?0:d))}=e,O=t.filters.find(v=>v.name===oo);if(O&&(O.value={nbCoefficients:f,nbPoints:d,nbInputs:y}),Math.abs(d)===0||f===0)return;for(let v=0;v<l;v++){let{re:H,im:x}=at({re:o[v].slice(),im:a[v].slice()},{nbCoefficients:f,nbInputs:y,nbPoints:d});m.push(H),g.push(x)}let b=io(m),h=io(g),D={re:{...s,z:m,minZ:b.min,maxZ:b.max},im:{...i,z:g,minZ:h.min,maxZ:h.max}};if(d<0){let{minX:v,maxX:H}=s,x=(H-v)/(r-1);D.re.maxX=H+x*Math.abs(d)}Object.assign(t.data,D)}function ao(t){return!!(t.info.isComplex&&t.info.isFid)}function Qc(){return{once:!0,reduce:void 0}}var _n={};A(_n,{DOMAIN_UPDATE_RULES:()=>nC,apply:()=>eC,id:()=>mo,isApplicable:()=>go,name:()=>tC,reduce:()=>sC});import{matrixCreateEmpty as lo,matrixMinMaxZ as ro}from"ml-spectra-processing";var mo="flpDimension2",tC="Fordward-LP Dimension 2",nC={updateXDomain:!0,updateYDomain:!0};function eC(t,e={}){if(!go(t))throw new Error("Forward Linear Prediction on dimension 2 is not applicable on this data");let{info:n,data:{re:s,im:i}}=t,o=s.z,a=i.z,l=o.length,r=o[0].length,{lpNumberOfCoefficients:m=[0,0],linearPredictionBin:g=[0,0],spectrumSize:C=[r,l],numberOfPoints:c=[r,l]}=n,{nbPoints:u=lt(C[1],c[1],g[1])/-2,nbCoefficients:p=m[1],nbInputs:d=Math.floor(l-p-(u<0?0:u))}=e,f=t.filters.find(H=>H.name===mo);if(f&&(f.value={nbCoefficients:p,nbPoints:u,nbInputs:d}),Math.abs(u)===0||p===0)return;let y=u<0?-1*u:0,O=lo({nbRows:l+y,nbColumns:r}),b=lo({nbRows:l+y,nbColumns:r});for(let H=0;H<r;H++){let{re:x,im:S}=at({re:T(o,H),im:T(a,H)},{nbPoints:u,nbCoefficients:p,nbInputs:d});E(O,x,H),E(b,S,H)}let h=ro(O),D=ro(b),v={re:{...s,z:O,minZ:h.min,maxZ:h.max},im:{...i,z:b,minZ:D.min,maxZ:D.max}};Object.assign(t.data,v)}function go(t){return!!(t.info.isComplex&&t.info.isFid)}function sC(){return{once:!0,reduce:void 0}}var Zn={};A(Zn,{DOMAIN_UPDATE_RULES:()=>aC,apply:()=>lC,id:()=>iC,isApplicable:()=>co,name:()=>oC,reduce:()=>rC});var iC="phaseCorrectionTwoDimensions",oC="Phase correction",aC={updateXDomain:!1,updateYDomain:!1};function lC(t,e){if(!co(t,e))throw new Error("phase correction is not applicable to raw data");let{data:n}=t;t.data={...n,...$s(n,e)}}function co(t,e){let{horizontal:n,vertical:s}=e;if(n&&s)return["rr","ir","ri","ii"].some(i=>!(i in t.data));if(n)return["rr","ri"].some(i=>!(i in t.data));if(s){let{quad:i}=s;return i==="imag"?["ir","ii"].some(o=>!(o in t.data)):["rr","ir"].some(o=>!(o in t.data))}return!1}function rC(t,e){return{once:!0,reduce:e}}var Jn={};A(Jn,{DOMAIN_UPDATE_RULES:()=>cC,apply:()=>CC,id:()=>mC,isApplicable:()=>uC,name:()=>gC,reduce:()=>pC});var mC="shift2DX",gC="Shift 2D X",cC={updateXDomain:!0,updateYDomain:!1};function CC(t,e){let{shift:n}=e,s={...t.data};for(let i in s)s[i].minX+=n,s[i].maxX+=n}function uC(){return!0}function pC(t,e){let{shift:n=0}=t,{shift:s}=e;return{once:!0,reduce:{shift:n+s}}}var Un={};A(Un,{DOMAIN_UPDATE_RULES:()=>yC,apply:()=>hC,id:()=>fC,isApplicable:()=>HC,name:()=>dC,reduce:()=>DC});var fC="shift2DY",dC="Shift 2D Y",yC={updateXDomain:!1,updateYDomain:!0};function hC(t,e){let{shift:n}=e,s={...t.data};for(let i in s)s[i].minY+=n,s[i].maxY+=n}function HC(){return!0}function DC(t,e){let{shift:n=0}=t,{shift:s}=e;return{once:!0,reduce:{shift:n+s}}}var Vn={};A(Vn,{DOMAIN_UPDATE_RULES:()=>vC,apply:()=>SC,id:()=>xC,isApplicable:()=>uo,name:()=>bC,reduce:()=>PC});import{matrixMinMaxZ as OC}from"ml-spectra-processing";var xC="symmetrizeCosyLike",bC="symmetrize COSY-like",vC={updateXDomain:!0,updateYDomain:!0};function SC(t){if(!uo(t))throw new Error("symmetrization is only applicable to square matrices and FT data");let e={...t.data},n=jC(e.rr.z),s=OC(n);t.data={rr:{...e.rr,z:n,minZ:s.min,maxZ:s.max}},t.info.isComplex=!1}function uo(t){if(t.info.isFt&&"rr"in t.data){let e=t.data.rr.z;return e[0].length===e.length}return!1}function PC(){return{once:!0,reduce:void 0}}var Co=Math.abs;function jC(t){let e=t.length,n=t[0].length;for(let s=0;s<e;s++)for(let i=s;i<n;i++){let o=Math.min(Co(t[s][i]),Co(t[i][s]));t[s][i]=o,t[i][s]=o}return t}var Gn={};A(Gn,{DOMAIN_UPDATE_RULES:()=>MC,apply:()=>RC,id:()=>fo,isApplicable:()=>yo,name:()=>NC,reduce:()=>FC});import{matrixMinMaxZ as po}from"ml-spectra-processing";var fo="zeroFillingDimension1",NC="Zero filling on Dimension 1",MC={updateXDomain:!0,updateYDomain:!0};function RC(t,e={}){if(!yo(t))throw new Error("Zero filling on dimension 1 is not applicable on this data");let{data:{re:n,im:s}}=t,{z:i}=n,o=s.z,a=i.length,l=i[0].length,r=[],m=[],{factor:g=2,nbPoints:C=2**Math.round(Math.log2(l*g))}=e,c=t.filters.find(v=>v.name===fo);c&&(c.value={nbPoints:C});let u=t.filters.find(v=>v.name==="digitalFilter"&&v.flag),p=u?Math.floor(u.value.digitalFilterValue):0;for(let v=0;v<a;v++){let{re:H,im:x}=rt({re:i[v].slice(),im:o[v].slice()},{...e,pointsToShift:p});r.push(H),m.push(x)}let d=po(r),f=po(m),y={re:{...n,z:r,minZ:d.min,maxZ:d.max},im:{...s,z:m,minZ:f.min,maxZ:f.max}},{minX:O,maxX:b}=n,h=(b-O)/(l-1),D=O+h*C;y.re.maxX=D,y.im.maxX=D,Object.assign(t.data,y)}function yo(t){return!!(t.info.isComplex&&t.info.isFid)}function FC(){return{once:!0,reduce:void 0}}var $n={};A($n,{DOMAIN_UPDATE_RULES:()=>wC,apply:()=>IC,id:()=>Do,isApplicable:()=>Oo,name:()=>AC,reduce:()=>kC});import{matrixCreateEmpty as ho,matrixMinMaxZ as Ho}from"ml-spectra-processing";var Do="zeroFillingDimension2",AC="Zero filling on Dimension 2",wC={updateXDomain:!0,updateYDomain:!0};function IC(t,e={}){if(!Oo(t))throw new Error("Zero filling on dimension 2 is not applicable on this data");let{data:{re:n,im:s}}=t,i=n.z,o=s.z,a=i.length,l=i[0].length,{factor:r=2,nbPoints:m=2**Math.round(Math.log2(a*r))}=e,g=t.filters.find(v=>v.name===Do);g&&(g.value={nbPoints:m});let C=t.filters.find(v=>v.name==="digitalFilter"&&v.flag),c=C?Math.floor(C.value.digitalFilterValue):0,u=ho({nbRows:m,nbColumns:l}),p=ho({nbRows:m,nbColumns:l});for(let v=0;v<l;v++){let{re:H,im:x}=rt({re:T(i,v),im:T(o,v)},{nbPoints:m,pointsToShift:c});E(u,H,v),E(p,x,v)}let d=Ho(u),f=Ho(p),y={re:{...n,z:u,minZ:d.min,maxZ:d.max},im:{...s,z:p,minZ:f.min,maxZ:f.max}},{minY:O,maxY:b}=n,h=(b-O)/(a-1),D=O+h*(m-1);y.re.maxY=D,y.im.maxY=D,Object.assign(t.data,y)}function Oo(t){return!!(t.info.isComplex&&t.info.isFid)}function kC(){return{once:!0,reduce:void 0}}var xo={zeroFillingDimension1:Gn,zeroFillingDimension2:$n,apodizationDimension1:Tn,apodizationDimension2:En,phaseCorrectionTwoDimensions:Zn,digitalFilter2D:Xn,fftDimension1:Yn,fftDimension2:Ln,blpDimension1:zn,blpDimension2:qn,flpDimension1:Wn,flpDimension2:_n,symmetrizeCosyLike:Vn,shift2DX:Jn,shift2DY:Un};var B={...$t,...xo};var Zo={};A(Zo,{addFilter:()=>ee,applyFilter:()=>eu,deleteFilter:()=>iu,enableFilter:()=>_o,lookupForFilter:()=>Wo,reapplyFilters:()=>ne});import{v4 as nu}from"@lukeed/uuid";function bo(t){let{x:e,re:n,im:s}=t||{x:[],re:[],im:[]};return{x:e.slice(),re:n.slice(),im:s?.slice()||null}}function So(t){let e={};if(TC(t))for(let n in t)vo(e,n,t[n]);else for(let n in t)vo(e,n,t[n]);return e}function TC(t){return"re"in t}function vo(t,e,n){if(n){let{z:s,...i}=n;t[e]={z:s.slice(),...i}}}import{v4 as EC}from"@lukeed/uuid";import{xyIntegration as zC}from"ml-spectra-processing";function gt(t){let e=t?.filters?.find(n=>n.name===$t.shiftX.id);return e?.flag?e.value.shift:0}function 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i.error,i.flag){let{name:o,value:a}=i;try{B[o].apply(t,a)}catch(l){t.filters[s]={...i,error:l.message}}}}se(t)}}function ee(t,e,n={}){let{filterIndex:s,isDeleteAllow:i=!0}=n,o=nu(),a={...e,id:o,flag:!0,isDeleteAllow:i};typeof s=="number"&&s!==-1?t.filters=[...t.filters.slice(0,s+1),a,...t.filters.slice(s+1)]:t.filters.push(a)}function ou(t,e,n){let s=t.filters.findIndex(i=>i.id===e);t.filters[s]={...t.filters[s],value:n}}export{K as DatumKind,B as Filters,$t as Filters1D,xo as Filters2D,Zo as FiltersManager,q as MultiplicityPatterns,ko as RangeUtilities,ru as SignalKinds,Ot as SignalKindsToInclude,yn as XYAutoPeaksPickingWindowSizeError,G as apodization,xn as apodizationFilter,x5 as carbonImpurities,Kt as checkIntegralKind,ii as checkMultiplet,G5 as checkMultiplicity,xt as couplingACSPatterns,pt as couplingPatterns,Gt as findMultiplet,$u as get13CAssignments,tn as get1DErrorFactor,Lu as get1HAssignments,zo as get2DErrorFactor,t9 as getAssignments,D5 as getDatabase,pn as getFrequency,Kn as getPeakDelta,gt as getShiftX,ae as impurities,he as isEmptyMolecule,He as isMolfileNotEmpty,Fo as isRangeExists,Xo as isZoneExists,Po as mapIntegrals,Mo as mapPeaks,Ao as mapRanges,Bo as mapZones,Y5 as markSolventPeaks,Tf as normalizeNucleus,M1 as optimizeSignals,Nu as peakToXY,le as peaksFilterImpurities,me as peaksToXY,L as predict,Of as predictSpectra,v5 as protonImpurities,jt as rangeFromSignal,c9 as rangesToACS,V9 as rangesToXY,Af as resurrect,Rt as signalJoinCouplings,At as signalMultiplicityPattern,es as signals2DToZ,gf as signalsToFID,Nt as signalsToRanges,kt as signalsToXY,Ke as simulate1D,ni as solventSuppression,zt as splitPatterns,Q5 as translateMultiplet,jo as updateIntegralsRelativeValues,Eo as updateRanges,To as updateRangesRelativeValues,xs as xBackwardLinearPrediction,bs as xForwardLinearPrediction,Ss as xyAutoPeaksPicking,Cd as xyAutoRangesPicking,hd as xyPeaksOptimization,Is as xyzAutoSignalsPicking,vd as xyzAutoZonesPicking,Zd as xyzJResAnalyzer,$s as xyzPhaseCorrection};
+`).filter(a=>a),o=[];for(let a of i){let l=a.split("	"),r=l.slice(4),m=Number(l[0])-1,g={id:Wa(),atoms:[m],diaIDs:[n[m]],nbAtoms:1,delta:Number(l[2]),js:[]};if(!g.js)throw new Error("For atom js property was not added");for(let C=0;C<r.length;C+=3){let c=Number(r[C])-1;g.js.push({coupling:Number(r[C+2]),atoms:[c],diaIDs:[n[c]],multiplicity:"d",pathLength:s[m][c]}),g.js.sort((u,p)=>p.coupling-u.coupling)}o.push(g)}return o}function mn(t,e){if(t in e)return!0;let n="hsqc"in e||"hmbc"in e;return t==="C"?n:t==="H"?n||"cosy"in e:!1}var Va={cosy:{predictor:ye,required:["H"],message:"Proton prediction is missing so COSY could not be generated."},hsqc:{predictor:ve,required:["H","C"],message:"Carbon and / or proton prediction is missing so HSQC could not be generated."},hmbc:{predictor:be,required:["H","C"],message:"Carbon and / or proton prediction is missing so HMBC could not be generated."}};async function L(t,e={}){let{logger:n,joinDistance:s={H:.05,C:.5},predictOptions:i={H:{},C:{},hsqc:{},hmbc:{},cosy:{}}}=e,o=new Ua(t),a=mn("H",i)?await Fe(o,{...i?.H}):void 0,l=mn("C",i)?await xe(o,i?.C):void 0,r={},m=o.diaIDs,g={};Ae(a,m)&&(g.H=a,"H"in i&&(r.proton=a)),Ae(l,m)&&(g.C=l,"C"in i&&(r.carbon=l));for(let C in i){if(C==="H"||C==="C")continue;let{predictor:c,required:u,message:p}=Va[C];u.every(d=>d in g)?r[C]=await c(o,{predictions:g,joinDistance:s,...i[C]}):n&&n.warn(p)}return{diaIDs:o.diaIDs,hoses:o.hoseCodes,distanceMatrix:o.distanceMatrix,moleculeWithHydrogens:o.moleculeWithH,groupedDiaIDs:o.getGroupedDiastereotopicAtomIDs(),molfile:o.toMolfile(),molfileWithH:o.toMolfileWithH(),spectra:r}}function Ae(t,e=[]){if(!t||t.ranges.length===0)return!1;let{signals:n}=t;for(let s of n)if(!s.diaIDs?.every(o=>e.includes(o)))return!1;return!0}import{getCorrelationDelta as Ga}from"nmr-correlation";function we(t,e){let{restrictionByCS:n,predictions:s,targets:i}=e,{tolerance:o,chemicalShiftRestriction:a}=n,l=Object.keys(s);for(let r of l){let m=o[r],g=s[r],C=i[r];t[r]||(t[r]={});for(let c in g){let u=g[c];if(t[r][c]=[],C)for(let p in C){let d=C[p],{nbAtoms:f,protonsCount:y}=u,{integration:O,protonsCount:b}=d;if(O?r==="H"?f-O<1:b.length>0?b.some(D=>y===D):!0:!0)if(!a||typeof u.delta>"u")t[r][c].push(p);else{let D=Ga(d);if(D===void 0)throw new Error("Correlation has not delta");Math.abs(u.delta-D-m)<4*m&&t[r][c].push(p)}}t[r][c].push("*")}}return t}import{getCorrelationDelta as Ka}from"nmr-correlation";function $a(t,e,n){let s=t[0],{H:i=[]}=e[s].attachment,o=[{targetIDs:[s],attachments:new Set(i)}];for(let a=1;a<t.length;a++){let l=t[a],r=e[l],{H:m=[]}=r.attachment,g=!0;for(let C of o)if(m.some(u=>C.attachments.has(u))){g=!1,C.targetIDs.push(l);for(let u of m)C.attachments.add(u);break}g&&o.push({targetIDs:[l],attachments:new Set(m)})}return o.map(a=>({atomType:"C",targetIDs:a.targetIDs,integration:n?Array.from(a.attachments).reduce((l,r)=>n[r].integration+l,0):0}))}var Ie=$a;function ke(t,e){let{diaIDPeerPossibleAssignment:n,infoByAtomTypes:s,restrictionByCS:i,predictions:o,targets:a,correlations:l}=e,{tolerance:r,useChemicalShiftScore:m}=i,g=0,C=0,c={},u={},p=Object.keys(t);for(let H of p){let x=0,{nbAllowedUnAssigned:S}=s[H],P={},N=t[H]||[];c[H]=P,u[H]=[],C+=N.length;for(let j=0;j<N.length;j++){let R=N[j];R&&R!=="*"&&(u[H].push(j),P[R]||(P[R]=[]),P[R].push(n[H][j])),R==="*"&&x++}if(x>S)return 0;g+=x}let d={};for(let H in c)d[H]=Object.keys(c[H]);let f=Object.values(d);if(f.reduce((H,x)=>x.length===0?H+1:H,0)===f.length)return 0;let y=tl.bind({},o),O=[];for(let H in t)if(H==="C"&&d[H].length>0)O.push(...Ie(d[H],a[H],l));else for(let x of d[H])O.push({atomType:H,targetIDs:[x],integration:a.H[x].integration});for(let H of O){let{integration:x,atomType:S}=H;if(x===void 0||isNaN(x))continue;let P=0;for(let N of 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Z({couplingConstants:s,chemicalShifts:n})}import{generateSpectrum as Ll}from"spectrum-generator";import ql from"binary-search";import{Matrix as Xl,EVD as Bl}from"ml-matrix";import{SparseMatrix as X}from"ml-sparse-matrix";import{SparseMatrix as El}from"ml-sparse-matrix";function Ge(t){let e=(t-1)/2,n=new Array(t),s=new Array(t);for(let m=0;m<t;m++)n[m]=t-1-m-e,s[m]=Math.sqrt(e*(e+1)-n[m]*(n[m]+1));let i=Cn(s,1,t,t);for(let m=0;m<t;m++)s[m]=Math.sqrt(e*(e+1)-n[m]*(n[m]-1));let o=Cn(s,-1,t,t),a=i.clone().add(o).mul(.5),l=o.clone().mul(-1).add(i).mul(-.5),r=Cn(n,0,t,t);return{x:a,y:l,z:r,m:o,p:i}}function Cn(t,e,n,s){let i=new El(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 zl=Ge(2);function ft(t){return t===2?zl:Ge(t)}var It=.01;function U(t,e={}){let{lineWidth:n=1,maxClusterSize:s=8,frequency:i=400}=e,o=Z(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(f=>f<0?-f-1:f),C=1,c=0,u=[],p=[];if(m.length>s){let f=0;for(;m[f++]<0;);f=m[f-1],u.push(-a[f]);for(let y=0;y<m.length;y++)if(m[y]<0){let O=o.couplingConstants.get(f,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 f=Yl(a,o.couplingConstants,l,o.connectivity,g),y=f.rows,O=new Bl(f),b=O.eigenvectorMatrix,h=O.realEigenvalues,D=new X(y,y),v=m.length;C=0;for(let j=0;j<v;j++){let R=ft(l[g[j]]),F=1;for(let k=0;k<j;k++)F*=l[g[k]];let M=X.eye(F);F=1;for(let k=j+1;k<v;k++)F*=l[g[k]];let w=X.eye(F),I=M.kroneckerProduct(R.m).kroneckerProduct(w);m[j]>=0?(D.add(I.mul(m[j]+1)),C++):D.add(I.mul(m[j]))}let H=Xl.zeros(y,y);D.forEachNonZero((j,R,F)=>{if(F>0)for(let M=0;M<b.columns;M++){let w=b.get(R,M);w!==0&&H.set(j,M,H.get(j,M)+w)}return F});let x=H.clone();D.forEachNonZero((j,R,F)=>{if(F<0)for(let M=0;M<b.columns;M++){let w=b.get(R,M);w!==0&&x.set(j,M,x.get(j,M)+w)}return F});let S=b.transpose();H=S.mmul(H);let P=new X(H.to2DArray(),{threshold:It});$e(P,It),x=S.mmul(x);let N=new X(x.to2DArray(),{threshold:It});N.forEachNonZero((j,R,F)=>F),$e(N,It),N.forEachNonZero((j,R,F)=>{let M=H.get(j,R);M=Math.min(Math.abs(M),Math.abs(F)),M*=M,c+=M;let w=h[j]-h[R],I=ql(u,w,(k,Y)=>k-Y);I<0?(u.splice(-1-I,0,w),p.splice(-1-I,0,M)):p[I]+=M})}let d=u.length;if(d>0){C/=c;let f=n/64,y=u[0],O=p[0],b=1;for(let h=1;h<d;h++)Math.abs(u[h]-y/b)<f?(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 $e(t,e){t.forEachNonZero((n,s,i)=>Math.abs(i)<=e?0:i)}function Yl(t,e,n,s,i){let o=1;for(let l of i)o*=n[l];let a=new X(o,o);for(let l=0;l<i.length;l++){let r=i[l],m=ft(n[r]),g=1;for(let d=0;d<l;d++)g*=n[i[d]];let C=X.eye(g);g=1;for(let d=l+1;d<i.length;d++)g*=n[i[d]];let c=X.eye(g),u=t[r],p=C.kroneckerProduct(m.z).kroneckerProduct(c);a.add(p.mul(u));for(let d=0;d<i.length;d++){let f=i[d];if(s.get(r,f)===1){let y=ft(n[f]),O=1;for(let v=0;v<d;v++)O*=n[i[v]];let b=X.eye(O);O=1;for(let v=d+1;v<i.length;v++)O*=n[i[v]];let h=X.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,f)/2))}}}return a}function Ke(t,e={}){let{lineWidth:n=1,frequency:s=400,from:i=0,to:o=10,nbPoints:a=1024,shape:l={kind:"gaussian"}}=e,r=Z(t),m=n/s,g=U(r,e);return Ll(g,{generator:{from:i,to:o,nbPoints:a},peakOptions:{shape:l,width:m}})}import{agnes as Wl}from"ml-hclust";import{Matrix as _l}from"ml-matrix";function V(t,e={}){let n=Z(t),{chemicalShifts:s,couplingConstants:i,connectivity:o}=n,{frequency:a=400,maxClusterSize:l=8}=e,r=Zl(s,i,a),m=Wl(r,{method:"single",isDistanceMatrix:!0}),g=[],C=s.length;un(m,g,{maxClusterSize:l,force:!1,nSpins:C,connectivity:o});let c=Jl(g,l),u=c.length,p=new Array(u);for(let d=0;d<u;d++){p[d]=[];for(let f=0;f<C;f++){let y=c[d][f];y!==0&&p[d].push(y<0?-(f+1):f)}}return p}function un(t,e,n){let{maxClusterSize:s,force:i,nSpins:o,connectivity:a}=n;if(!i&&t.size<=s)e.push(Qe(t.indices(),o));else for(let l of t.children)if(l.size<=s){let r=Qe(l.indices(),o),m=0;for(let g=0;g<o;g++)if(r[g]===1){for(let C=0;C<o;C++)a.get(g,C)===1&&r[C]===0&&(r[C]=-1,m++);m++}m<=s?e.push(r):l.index<0?un(l,e,{maxClusterSize:s,force:!0,nSpins:o,connectivity:a}):(r[l.index]=2,e.push(r))}else un(l,e,{maxClusterSize:s,force:!1,nSpins:o,connectivity:a})}function Zl(t,e,n){let s=e.rows,i=e.columns,o=_l.zeros(s,s);for(let a=0;a<s;a++)for(let l=a;l<i;l++){let r=e.get(a,l);if(t[a]-t[l]!==0){let m=1-Math.abs(r/((t[a]-t[l])*n));o.set(a,l,m),o.set(l,a,m)}else a===l||r!==0||(o.set(a,l,1),o.set(l,a,1))}return o.to2DArray()}function Jl(t,e){for(let n=t.length-1;n>=0;n--){let s=t[n],i=s.length,o=0;for(;o<i&&s[o++]!==-1;);if(!(o>=i))for(let a=t.length-1;a>=n+1;a--){let l=t[a],r=0,m=0;for(let g=0;g<i;g++)s[g]*l[g]===-1&&m++,(s[g]!==0||l[g]!==0)&&r++;if(m>0&&r<=e){for(let g=0;g<i;g++)l[g]===1?s[g]=1:l[g]===-1&&s[g]!==1&&(s[g]=-1);t.splice(a,1)}}}return t}function Qe(t,e){let n=new Int16Array(e);for(let s of t)n[s]=1;return n}function $l(t){for(let e of t){if(!e.js)throw new Error("There is not js");if(!e.atoms)throw new Error("There is not atoms");for(let n of e.js)if(!n.atoms)throw new Error("There is not atoms")}}function kt(t,e={}){$l(t);let{frequency:n=400,shape:s={kind:"gaussian"},from:i=0,to:o=10,lineWidth:a=1,nbPoints:l=16*1024,maxValue:r=1e8,maxClusterSize:m=8}=e;if(t.length===0)return{x:Ul({from:i,to:o,size:l}),y:Array.from(new Float64Array(l))};let g=J(t);g.clusters=V(g,{frequency:n,maxClusterSize:m});let C=Ke(g,{frequency:n,from:i,to:o,nbPoints:l,lineWidth:a,maxClusterSize:m,shape:s});return r&&Gl(C.y)===0&&(C.y=Vl(C.y,{max:r})),C}function ts(t,e={}){let n=tt(t);return kt(n,e)}function tr(t){for(let e of t)if(!e.signals)throw new Error("range has not signals")}var nr=(t="")=>{switch(t.toUpperCase()){case"13C":return{from:-5,to:206};default:return{from:-.5,to:10.5}}};function V9(t,e={}){tr(t);let{frequency:n=400,lineWidth:s=1,nbPoints:i=16*1024,shape:o={kind:"gaussian"}}=e,a=(C,c)=>{for(let u=0;u<i;u++)C[u]+=c[u]},{from:l,to:r}=ir(t,e),m={to:r,from:l,nbPoints:i,shape:o,lineWidth:s,frequency:n},g=new Float64Array(i);for(let C of t){let{integration:c,signals:u=[]}=C,{multiplicity:p=""}=C;if(p==="m"&&u.length<1){let{from:f,to:y}=C;u.push({delta:(f+y)/2,multiplicity:"m"})}let d=new Float64Array(i);for(let f of u){let{multiplicity:y}=f,O=y==="m"||y==="b"||y==="br s"?er([f],m).y:ts([f],m).y;ns(O,[f]),a(d,O)}C.integration&&ns(d,u,{integration:c}),a(g,d)}return{x:Kl({from:l,to:r,size:i}),y:g}}function er(t,e={}){let{lineWidth:n,frequency:s}=e,i=new Ql(e),o=n*3/s;for(let a of t){let{multiplicity:l,delta:r,integration:m=1}=a;if(l==="b"||l==="br s")i.addPeak({x:r,y:m,width:o});else{let g=sr(r,{lineWidth:n,frequency:s});i.addPeaks(g)}}return i.getSpectrum()}function sr(t,e){let{frequency:n,lineWidth:s,intensities:i=[1,2,5,4,5,7,5,4,5,2,1]}=e,o=s/n,a=o*1.5,l=[],r=t-a*i.length/2;for(let m=0;m<i.length;m++)l.push({x:r+a*m,y:i[m],width:o});return l}function ns(t,e,n={}){let{integration:s=e.reduce((o,a)=>{let{integration:l=1}=a;return o+l},0)}=n,i=t.reduce((o,a)=>o+a,0);if(i!==0){let o=s/i*1e6;for(let a=0;a<t.length;a++)t[a]*=o}}function ir(t,e){let{from:n,to:s}=nr(e.nucleus),i=Number.MAX_SAFE_INTEGER,o=Number.MIN_SAFE_INTEGER;for(let r of t)for(let m of r.signals||[])i>m.delta&&(i=m.delta),o<m.delta&&(o=m.delta);let{from:a=Math.min(i-.5,n),to:l=Math.max(o+.5,s)}=e;return{from:a,to:l}}import{generateSpectrum2D as or}from"spectrum-generator";function es(t,e={}){let{from:n=-1,to:s=12,nbPoints:i=512,factor:o=3}=e,{width:a=.02}=e,l=t.reduce((r,{x:m,y:g})=>(r.x.push(m.delta),r.y.push(g.delta),r.z.push(1e6),r),{x:[],y:[],z:[]});return a=Tt(a),or(ar(l),{generator:{from:Tt(n),to:Tt(s),nbPoints:Tt(i)},peaks:{width:a,factor:o}})}function Tt(t){return typeof t!="object"?{x:t,y:t}:{...t}}function ar(t){let e=JSON.parse(JSON.stringify(t));for(let n=0;n<e.x.length;n++)for(let s=n+1;s<e.x.length;s++)e.x[n]===e.x[s]&&e.y[n]===e.y[s]&&(e.z[n]+=e.z[s],e.x.splice(s,1),e.y.splice(s,1),e.z.splice(s,1),s--);return e}import{v4 as pr}from"@lukeed/uuid";import{levenbergMarquardt as fr}from"ml-levenberg-marquardt";import{getShape1D as dr}from"ml-peak-shape-generator";import{xMinMaxValues as yr}from"ml-spectra-processing";import lr from"ml-direct";function ss(t,e,n){let{minValues:s,maxValues:i,directOptions:o={}}=n,a=rr(t,e),l=lr(a,s,i,o),{optima:r}=l;return{error:l.minFunctionValue,iterations:l.iterations,parameterValues:r[0]}}function rr(t,e){let{x:n,y:s}=t,i=n.length;return o=>{let a=e(o),l=0;for(let r=0;r<i;r++)l+=(s[r]-a(n[r]))**2;return l}}import{getShape1D as mr}from"ml-peak-shape-generator";import{xyFindClosestPoint as gr}from"ml-spectra-processing";var dt={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 nt(t,e){let{frequency:n,maxClusterSize:s=1}=e,i=tt(t),o=J(i);o.clusters=V(o,{frequency:n,maxClusterSize:s});let a=U(o,e).filter(r=>r.x<1e3),l=a.reduce((r,m)=>m.y>r?m.y:r,Number.MIN_SAFE_INTEGER);for(let r of a)r.y/=l;return a}var is=["init","min","max","gradientDifference"];function os(t,e,n,s){let i=0,o=[],{shape:a={kind:"gaussian"},baseline:l=n.min,lineWidth:r=1,frequency:m}=s,g=cr({signals:e,data:t,shiftValue:l,frequency:m,range:n.range});for(let C of g){let{shape:c={...a}}=C;c.fwhm||(c.fwhm=r),c.fwhm/=m;let u=mr(c),p=["delta","intensity",...u.getParameters()],d={min:[],max:[],init:[],gradientDifference:[]};for(let h of p)for(let D of is)d[D].push(Cr({signal:C,frequency:m,parameter:h,property:D,minMaxY:n,shapeFct:u}));for(let h of C.js||[])for(let D of is){let v="coupling",H=s?.parameters?.[v]?.[D];if(H)if(typeof H=="number")d[D].push(yt(H,v,D,n,m,s.baseline));else{let S=H({jCoupling:h});d[D].push(yt(S,v,D,n,m,s.baseline))}if(!dt[v])throw new Error(`No default parameter for 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0?(t-o)/s.range:(t-s.min)/s.range:e==="fwhm"?t/i:t}var ur={maxClusterSize:1};function as(t,e){let n={...ur,...e};return function(i){let o=[];for(let a of t){let l=i[a.fromIndex],r=i[a.fromIndex+1];for(let C=2;C<a.parameters.length;C++)a.shapeFct[a.parameters[C]]=i[a.fromIndex+C];let m=a.signal.js;for(let C=0;C<m.length;C++)m[C].coupling=i[a.fromIndexCoupling+C];let g=nt([{delta:l,js:m}],n);o.push(...g.map(C=>({intensity:r,shape:a.shapeFct,...C})))}return a=>{let l=0;for(let r of o){let{x:m,y:g,intensity:C,shape:c}=r;l+=g*C*c.fct(a-m)}return l}}}var hr={damping:1.5,maxIterations:100,errorTolerance:1e-8},Hr={iterations:25};function M1(t,e,n){let{optimization:s={},simulation:i,...o}=n,a=yr(t.y),l={...a,range:a.max-a.min},r=os(t,e,l,{frequency:i.frequency,...o}),{baseline:m=l.min}=n,g=new Float64Array(t.y.length);for(let S=0;S<t.y.length;S++)g[S]=(t.y[S]-m)/l.range;let C=r[r.length-1].toIndexCoupling+1,c=new Float64Array(C),u=new Float64Array(C),p=new Float64Array(C),d=new Float64Array(C),f=0;for(let S of r){for(let P=0;P<S.parameters.length;P++)c[f]=S.propertiesValues.min[P],u[f]=S.propertiesValues.max[P],p[f]=S.propertiesValues.init[P],d[f++]=S.propertiesValues.gradientDifference[P];for(let P=S.parameters.length;P<S.parameters.length+S.signal.js.length;P++)c[f]=S.propertiesValues.min[P],u[f]=S.propertiesValues.max[P],p[f]=S.propertiesValues.init[P],d[f++]=S.propertiesValues.gradientDifference[P]}let y=as(r,i),{kind:O,options:b}=s,[h,D]=O==="direct"?[ss,Hr]:[fr,hr],H=h({x:t.x,y:g},y,{minValues:c,maxValues:u,initialValues:p,gradientDifference:d,...D,...b}).parameterValues,x=[];for(let S of r){let{fromIndexCoupling:P}=S,N=S.signal.js.map((w,I)=>(w.coupling=H[P+I],w)),j=H[S.fromIndex],R=nt([{delta:j,js:N}],i),F=H[S.fromIndex+1]*l.range+m,M=[];for(let{x:w,y:I}of R){let k={id:pr(),x:w,y:F*I,width:0,shape:{...S.shape}};for(let Y=2;Y<S.parameters.length;Y++)k.shape[S.parameters[Y]]=H[S.fromIndex+Y];k.shape.fwhm*=i.frequency,k.width=dr(k.shape).fwhmToWidth(k.shape.fwhm),M.push(k)}x.push({delta:j,js:N,shape:{...M[0].shape},intensity:F,peaks:M})}return x}import{xSequentialFill as Dr}from"ml-spectra-processing";function ht(t,e){let n=t.length,{windowData:s,start:i=0,length:o=n,pointsToShift:a=0,output:l=new Float64Array(t)}=e,r=Math.min(i+o,n-a);for(let m=i,g=0;m<r;m++)l[m]*=s[g++];for(let m=n-1,g=0;m>n-a-1;m--)l[m]*=s[g++];return l}function ls(t){let{lb:e=.3,dw:n}=t,s=-e*Math.PI*n;return i=>Math.exp(s*i)}function rs(t,e){let{dw:n}=e;if(n===void 0){if(!("x"in t))throw new Error("dw should be defined");let{x:s}=t;n=s[1]-s[0]}return{kind:"exponential",options:{dw:n,...e}}}function ms(t){let{dw:e,length:n,gaussianHz:s=0,exponentialHz:i=0,center:o=0}=t;if(o>1||o<0)throw new Error("The center of gaussian shape should be inside of the window function: 0 - 1");let a=.6*Math.PI*s*e,l=o*(n-1),r=Math.PI*e*i;return m=>Math.exp(m*r-((l-m)*a)**2)}function gs(t,e){let{length:n=t.re.length}=e,{dw:s}=e;if(s===void 0)if("x"in t){let{x:i}=t;s=i[1]-i[0]}else throw new Error("dw should be defined");return{kind:"lorentzToGauss",options:{dw:s,length:n,...e}}}function cs(t){let{exponent:e=1,offset:n=0,end:s=1,length:i}=t;if(i===void 0)throw new Error("length options should exists for sineBell shape");if(s<0||s>1)throw new Error("the end parameter should be [0-1]");let o=Math.PI*n,a=Math.PI*(s-n)/(i-1);return l=>Math.sin(o+a*l)**e}function Cs(t,e){let{length:n=t.re.length}=e;return{kind:"sineBell",options:{length:n,...e}}}function us(t){let{length:e,lb:n=1,dw:s}=t,i=-s/n;return o=>{let a=Math.exp(i*o);return a/(a**2+Math.exp(-i*(o-e))**2)}}function ps(t,e){let{dw:n}=e,{length:s=t.re.length}=e;if(n===void 0)if("x"in t){let{x:i}=t;n=i[1]-i[0]}else throw new Error("dw should be defined");return{kind:"traf",options:{dw:n,length:s,...e}}}function fs(t){let{kind:e,options:n}=t;switch(e){case"exponential":return ls(n);case"lorentzToGauss":return ms(n);case"sineBell":return cs(n);case"traf":return us(n);default:throw Error(`Unknown distribution ${e}`)}}function ds(t,e){let n=new Float64Array(e),s=Number.MIN_SAFE_INTEGER;for(let i=0;i<e;i++){let o=t(i);n[i]=o,o>s&&(s=o)}for(let i=0;i<e;i++)n[i]/=s;return n}function et(t){let{length:e,shapes:n=[]}=t,s=new Float64Array(e).fill(1);return n.forEach(i=>{let{shape:o,start:a=0}=i,{options:l}=o,r="length"in l?l.length:e-a,m=ds(fs(o),r);ht(s,{windowData:m,length:r,start:a,output:s})}),s}var ys={exponential:rs,lorentzToGauss:gs,sineBell:Cs,traf:ps};function hs(t,e){let{kind:n,options:s}=e;if(!(n in ys))throw new Error(`shape ${n} is not supported`);return ys[n](t,s)}function st(t,e){let{shapes:n=[],length:s=t.re.length,...i}=e,o=[];for(let a of n){let{shape:l,...r}=a;o.push({...r,shape:hs(t,l)})}return{...i,shapes:o,length:s}}function G(t,e={}){let{apply:n=!0,pointsToShift:s,compose:i,windowData:o=i&&et(st(t,i))}=e;if(!o)return{...t,windowData:new Float64Array(t.re.length).fill(1)};let a={windowData:o,pointsToShift:s},l=n?ht(t.re,a):t.re,r=n?ht(t.im,a):t.im;return{...t,re:l,im:r,windowData:o}}var Or=Math.PI*2;function gf(t,e){let{lb:n=1,from:s=0,to:i=10,nbPoints:o=1024,frequency:a=400,maxClusterSize:l=8}=e,r=J(t);r.clusters=V(r,{frequency:a,maxClusterSize:l});let m=U(r,{frequency:a}),g=new Float64Array(o),C=new Float64Array(o),c=Math.abs(i-s),u=o/(c*a),p=Dr({size:o,from:0,to:u});for(let y of m){let{x:O,y:b}=y,h=O*a*Or;for(let D=0;D<o;D++)g[D]+=b*Math.cos(h*p[D]),C[D]+=b*Math.sin(h*p[D])}let{windowData:d,...f}=G({re:g,im:C},{pointsToShift:0,compose:{length:o,shapes:[{start:0,shape:{kind:"exponential",options:{dw:u/(o-1),lb:n}}}]}});return f}import{getGyromagneticRatio as Hs}from"gyromagnetic-ratio";function pn(t,e){let{nucleus:n,frequency:s}=e,i=Hs(t),o=Hs(n);if(!o||!i)throw new Error(`${t} or ${n} is not supported`);return s*i/o}async function Of(t,e={}){let{logger:n,simulation:s={oneD:{},twoD:{}},prediction:i={}}=e,{spectra:o}=await L(t,{logger:n,...i}),a={proton:{from:0,to:14},carbon:{from:0,to:200},nbPoints:65536,frequency:400,lineWidth:1,...s.oneD||{}},l={from:{x:a.proton.from,y:a.carbon.from},to:{x:a.proton.to,y:a.carbon.to},nbPoints:{x:1024,y:1024},...s.twoD||{}};!("frequency"in s)&&n&&n.warn("Frequency is settled to 400 MHz");let{frequency:r=400}=s,m=[];for(let g in o)switch(g){case"carbon":case"proton":{m.push(vr(o[g],{nbPoints:a.nbPoints,lineWidth:a.lineWidth,...a[g],experiment:g,frequency:r}));break}case"cosy":case"hsqc":case"hmbc":{m.push(xr(o[g],{...l,experiment:g,frequency:r}));break}default:break}return{spectra:m,molecules:[{molfile:t.toMolfile()}]}}function xr(t,e){let{signals:n,zones:s,nuclei:i}=t,{frequency:o,experiment:a}=e,l=br(i),r=Ds(i,o);return{data:{rr:{...es(n,{...e,width:l,factor:3}),noise:.01}},info:{nucleus:i,originFrequency:r,baseFrequency:r,pulseSequence:a,experiment:"2d"},zones:{values:s}}}function br(t){return t[0]===t[1]?.02:{x:.02,y:.2133}}function vr(t,e){let{frequency:n=400,experiment:s}=e,{signals:i,nucleus:o}=t,a=Ds(o,n),{x:l,y:r}=kt(i,{...e,frequency:a});return{data:{x:Array.from(l),re:Array.from(r),im:null},info:{nucleus:t.nucleus,dimension:1,isComplex:!1,originFrequency:a,baseFrequency:a,pulseSequence:"prediction",experiment:s,isFt:!0},ranges:{values:t.ranges}}}function Ds(t,e){return typeof t=="string"?pn(t,{nucleus:"1H",frequency:e}):t[0]===t[1]?`${e},${e}`:`${e},${pn(t[1],{nucleus:t[0],frequency:e})}`}var Et=[];for(let{label:t,value:e,names:n}of q)Et.push(t,e,...n);Et=Et.sort((t,e)=>e.length-t.length);function zt(t){if(t=t.replace(/broad/g,""),t=t.replace(/br\.?/g,""),/^\s*$/.exec(t))return[];let e=new RegExp(Et.join("|"),"g"),n=t.match(e);return n?n.map(s=>s.trim()):[t]}function qt(t){let e=/ *(?<before>[^(]*?) *\( *(?<inside>.*?) *\) *(?<after>.*?) */.exec(t);return e?e.groups:{before:t,inside:"",after:""}}function Xt(t,e={}){let{nucleus:n="1h",frequency:s=400}=e,i=qt(t);if(!i.before)return;let o=/.*?(?<from>-?[0-9.]+)-?(?<to>-?[0-9.]*).*/.exec(i.before);if(!o?.groups)return;let a=o.groups.to!=="",l=Number(o.groups.from),r=a?Number(o.groups.to):l,m=i.inside.split(/ *, */),g={delta:NaN,js:[]},C={from:l,to:r,signals:[g]},c=m.filter(f=>f.match(/^[0-9]+\s*H$/));c.length===1&&(C.integration=Number(c[0].replace("H","")));let u=m.filter(f=>f.match(/^([br ]*)\.*\s*[a-zA-Z]+\.*$/));if(u.length===1){let f=u[0];f==="m"?a?(g.delta=(l+r)/2,g.multiplicity=f):(g.delta=l,g.multiplicity=f):a||(g.delta=l,g.multiplicity=f)}let p=m.filter(f=>f.match(/(Hz|J|^[0-9.]+$)/)).map(f=>Number(f.replace(/J[0-9.]*\s*=/,"J =").replace(/[^0-9.]/g,""))),d=zt(g.multiplicity||"");if(d.length===p.length)for(let f=0;f<d.length;f++){if(!g.js)throw new Error("signal has not js");g.js.push({coupling:p[f],multiplicity:d[f]})}return C.from===C.to&&(C={...C,...jt(g,{nucleus:n,frequency:s})}),C}function Af(t){let e={experiment:{},ranges:[],acsString:t,normalized:t.replace(/\.\s*$/,"").replace(/[\r\n\t]/g," ").replace(/[;:]/g,",").replace(/\}/g,")").replace(/\{/g,"(").replace(/[\u2011\u2012\u2013\u2014\u2015\u2212]/g,"-")};return jr(e),Sr(e),e}function Sr(t){for(let e of t.parts)if(e.toLowerCase().includes("nmr"))Pr(t,e);else{let{frequency:n,nucleus:s}=t.experiment,i=Xt(e,{frequency:n,nucleus:s});i&&t.ranges.push(i)}}function Pr(t,e){let n=qt(e),s=n.before.replace(/[ -]*nmr[ -]*/i,"").replace(/[ -]/g,"");if(/^[0-9]+[A-Z][a-z]?$/.exec(s)&&(t.experiment.nucleus=s),/^[A-Z][a-z]?[0-9]+$/.exec(s)&&(t.experiment.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.experiment.frequency=Number(l))}let a=i.filter(l=>!l.match(/[0-9]{2}/));a.length&&(t.experiment.solvent=a[0])}}function jr(t){let e=t.normalized.split(/\)(?![^()]*\))/).map(n=>n.replace(/^\s*(.*?)\s*$/,"$1")).filter(n=>n).map(n=>`${n})`).map(n=>n.replace(/\(([^()]+)\)(?!$)/g,"[$1]")).map(n=>n.split(/[,;](?![^()]*\))/)).flat().map(n=>n.replace(/^\s*(.*?)\s*$/,"$1")).filter(n=>n);t.parts=e}import{gyromagneticRatio as Os}from"gyromagnetic-ratio";function Tf(t){if(Os[t])return t;if(t.toLowerCase()==="proton")return"1H";let e=t.replace(/[^0-9]/g,"");if(!e)return t;for(let n in Os)if(n.includes(e))return n;return t}import{SVD as Nr,Matrix as Mr}from"ml-matrix";function xs(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 Nr(o),l=new Float64Array(s);for(let g=0;g<s;g++)l[g]=t[g+i];let r=a.solve(Mr.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)}}import{SVD as Rr,Matrix as Fr}from"ml-matrix";function bs(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 Rr(a),r=new Float64Array(s);for(let C=0;C<s;C++)r[C]=t[o-C+1];let m=l.solve(Fr.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)}}import{gsd as Ar,optimizePeaks as wr,joinBroadPeaks as Ir,setShape as kr}from"ml-gsd";import{xyExtract as Tr,xNoiseSanPlot as Er,xAbsoluteMedian as zr}from"ml-spectra-processing";function Bt(t,e){return bt(t,{...e,convertTo:"hz"})}function Ss(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:d={kind:"lm"},broadWidth:f=.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 yn({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=Tr(t,{zones:[{from:n,to:s}]}));let H=qr(t.y,{noiseLevel:o,useSanPlot:m,thresholdFactor:a}),x={shape:p,frequency:i,broadWidth:f,optimize:C,factorLimits:c,maxCriteria:!0,sgOptions:{windowSize:D,polynomial:v},minMaxRatio:l,broadRatio:r,noiseLevel:H.positive,smoothY:g,optimization:d,realTopDetection:u};switch(O){case"positive":return dn(t,x);case"negative":return vs(t,H,x);case"both":return[...dn(t,x),...vs(t,H,x)];default:throw Error(`Unknown distribution ${O}`)}}function vs(t,e,n){return n.noiseLevel=e.negative,n.maxCriteria=!1,dn(t,n)}function dn(t,e){let{shape:n,frequency:s,broadWidth:i,optimize:o,maxCriteria:a,factorLimits:l,sgOptions:r,minMaxRatio:m,broadRatio:g,noiseLevel:C,smoothY:c,optimization:u,realTopDetection:p}=e,d=Ar(t,{sgOptions:r,maxCriteria:a,minMaxRatio:m,noiseLevel:C,smoothY:c,realTopDetection:p}),f=kr(d,{output:d,shape:n}),y=i?Ir(f,{broadRatio:g,broadWidth:i,shape:n,optimization:u}).map(fn):f.map(fn);return Bt(o?wr(t,y,{shape:n,factorLimits:l,optimization:u}).map(fn):y,{frequency:s})}function qr(t,e){let{noiseLevel:n,useSanPlot:s,thresholdFactor:i}=e,o=a=>typeof a=="number"?{positive:a,negative:-a}:a;return n?o(n):s?Er(t,{factorStd:i}):o(zr(t)*i)}function fn(t){let{id:e,shape:n,x:s,y:i,width:o}=t;return{id:e,x:s,y:i,width:o,shape:n}}var yn=class extends Error{constructor(e){super("windowSize must be an odd integer >= 5, check data property of this error for contextual information"),this.data=e}};import{v4 as Fs}from"@lukeed/uuid";import{xyIntegration as Kr}from"ml-spectra-processing";import{v4 as Xr}from"@lukeed/uuid";function Ps(t){t.sort((e,n)=>e.from-n.from);for(let e=0;e<t.length-1;e++){let n=t[e],s=t[e+1];n.to>s.from&&(n.id=Xr(),n.to=Math.max(s.to,n.to),n.signals&&s.signals&&(n.signals=n.signals.concat(s.signals)),n.integration!==void 0&&(n.integration+=s.integration||0),t.splice(e+1,1),e--)}return t}var Yt=["s","d","t","q","quint","h","sept","o","n"],Br=2.5,Yr=1,Lr={jAxis:"x",intensity:"intensity"};function Wr(t){if(!("symRank"in t))throw new Error("Internal error, symRank was not calculated");if(!("mask"in t))throw new Error("Internal Error, mask was not added")}var Lt={compilePattern:(t,e={})=>{let{jAxisKey:n=Lr,symRatio:s=2.5}=e,i=Gr(t,{...e,symRatio:s,maxError:Br,iteration:1,jAxisKey:n});if(i.multiplicity="m",i.asymmetric=!0,Wr(i),i.symRank>=.95&&i.peaksComp.length<32){i.asymmetric=!1;let o,a,l,r=1,m=[];for(let g=0;g<9;g++){let C=$r(i,g),c=!1;if(C.length===1&&g===0)c=!0;else if(C.length<=1)continue;let u=Vr(C);a=2**g;let p=null,d=1;for(;!c&&(p=Ur(u,a))!==null&&d<400;){let f=new Array(p.length);r=1;for(let h=0;h<p.length;h++){f[h]=new Array(p[h]);for(let D=0;D<p[h];D++)f[h][D]=r++}m=[];let y=1;m.push(C[1].x-C[0].x),o=C[0].x,f[0].splice(0,1),f[1].splice(0,1),r=1;let O=2;for(l=2**g-1;m.length<g&&O<l&&r<C.length;){for(d+=1,y++;r<C.length&&f[r].length===0;)r++;if(r<C.length){m.push(C[r].x-C[0].x),f[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<f.length;v++)if(Math.abs(C[v].x-(o+D))<.25){f[v].splice(0,1),O++;break}}}}let b=Jr(m);c=!0;for(let h=0;h<b.length;h++)b[h].intensity!==p[h]&&(c=!1)}c&&_r(i,m)}}for(let o of i.peaksComp)o.x/=i.observe,o.width*=i.observe;return i}};function _r(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=Zr(t,e),t.pattern=t.multiplicity}function Zr(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:Yt[i]}),s+=Yt[i],i=1);let a=e.length-1;o.push({coupling:Math.abs(e[a]),multiplicity:Yt[i]}),s+=Yt[i],t.nmrJs=o}else s="s",Math.abs(t.startX-t.stopX)*t.observe>16&&(s="br s");return s}function Jr(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 Ur(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 Vr(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 Gr(t,e){let n=hn(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=hn(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 hn(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 d=0,f=c.length-1,y=a.delta*a.observe,O=[(c[0].x+c[u-1].x)/2,1],b=Math.min(js(Math.abs(y-O[0])),e.maxError),h=0;for(let x=0;x<u;x++)p[x]=!0,h+=c[x].intensity;for(;d<=f;){if(p[d]=!0,p[f]=!0,d===f)u>2&&Math.abs(c[d].x-y)>b&&(p[d]=!1);else if(l=Math.max(c[d].intensity,c[f].intensity),r=Math.min(c[d].intensity,c[f].intensity),g=l/r,g>n)c[d].intensity===r?(p[d]=!1,f++):(p[f]=!1,d--);else{let x=Math.abs(c[d].x-y),S=Math.abs(c[f].x-y);Math.abs(x-S)<b?(m=Math.min(c[d].intensity,c[f].intensity),C=Math.min(c[d].width,c[f].width),c[d].intensity=m,c[f].intensity=m,c[d].width=C,c[f].width=C,O=[O[0]+(c[f].x+c[d].x)/2,O[1]+1]):Math.max(x,S)===S?(p[f]=!1,d--):(p[d]=!1,f++)}if(d++,f--,s===1&&(y=Ns(c,p),isNaN(y)))return a.symRank=0,a;b=js(Math.abs(y-O[0]/O[1]))}for(let x=u-1;x>=0;x--)p[x]===!1&&c.splice(x,1);if(y=Ns(c),isNaN(y))return a.symRank=0,a;a.delta=y/a.observe;let D=0,v=0;if(c.length>1){for(let x=Math.ceil(c.length/2)-1;x>=0;x--)D+=(3+Math.min(Math.abs(c[x].x-y),Math.abs(c[c.length-1-x].x-y)))/(3+Math.max(Math.abs(c[x].x-y),Math.abs(c[c.length-1-x].x-y)))*c[x].intensity,v+=c[x].intensity;D/=v}else c.length===1&&(D=1);let H=0;for(let x of c)H+=x.intensity;if(D-=(h-H)/h*.12,D>.8&&D<.97&&s<2)return hn(a,{...e,maxError:Yr,iteration:2});if(c.length>1){let x;for(let S=Math.ceil(c.length/2)-1;S>=0;S--)x=(c[S].x-c[c.length-1-S].x)/2,c[S].x=y+x,c[c.length-1-S].x=y-x}return a.symRank=D,a}function js(t){let e=t*2.5;return e<.75&&(e=.75),e>3&&(e=3),e}function $r(t,e){let n=JSON.parse(JSON.stringify(t.peaksComp)),s=0,i=0;for(let a of n)s+=a.intensity;s=2**e/s,t.mask2=t.mask.slice();let o=t.mask2.length-1;for(let a=n.length-1;a>=0;a--){for(n[a].intensity*=s;o>=0&&!t.mask2[o];)o--;n[a].intensity<.75?(n.splice(a,1),t.mask2[o]=!1):i+=n[a].intensity,o--}i=2**e/i;for(let a=n.length-1;a>=0;a--)n[a].intensity*=i;return n}function Ns(t,e=[]){let n=0,s=0,i;if(e.length>0)for(let o=0;o<t.length;o++)e[o]&&(i=Ms(t[o]),n+=i,s+=i*t[o].x);else for(let o of t)i=Ms(o),n+=i,s+=i*o.x;return s/n}function Ms(t){return Math.abs(t.intensity*t.width*1.57)}function Qr(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 Rs=(t,e,n)=>({id:Fs(),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 As(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=Ht(t,e,u);if(a)for(let f=0;f<p.length;f++)Math.abs(p[f].integralData.value)<a&&p.splice(f,1);if(l){let f,y;for(let O=0;O<p.length;O++){p[O]=Lt.compilePattern(p[O],{symRatio:s});let b=p[O];if(b.maskPattern&&b.multiplicity!=="m"&&b.multiplicity!==""){Qr(b),f=0,y=0;let h=[];for(let D=b.maskPattern.length-1;D>=0;D--)if(y+=Hn(b.peaks[D],m),!b.maskPattern[D]){let v=b.peaks.splice(D,1)[0];h.push({x:v.x,y:v.intensity,width:v.width}),b.mask.splice(D,1),b.mask2.splice(D,1),b.maskPattern.splice(D,1),b.nbPeaks--,f+=Hn(v,m)}if(h.length>0){f=f*b.integralData.value/y,b.integralData.value-=f;let D=[];for(let H=h.length-1;H>=0;H--)D.push(h[H]);u.integrationSum=Math.abs(f);let v=Ht(t,D,u);for(let H of v)p.push(H)}}}ws(p,i)}if(p.sort((f,y)=>y.delta-f.delta),a)for(let f=p.length-1;f>=0;f--)Math.abs(p[f].integralData.value)<a&&p.splice(f,1);let d=[];for(let f=0;f<p.length;f++){let y=p[f],O={id:Fs(),from:y.integralData.from,to:y.integralData.to,integration:y.integralData.value},b={delta:y.delta,kind:y.kind||"signal",multiplicity:y.multiplicity};C&&(b.peaks=y.peaks.map(h=>{let D={y:h.intensity,...h};return delete D.intensity,D})),y.nmrJs&&(b.js=y.nmrJs),O.signals=[b],d[f]=O}return o&&(d=Ps(d)),d}function Ht(t,e,n={}){let{frequencyCluster:s=16,integrationSum:i=100,integralType:o="sum",frequency:a=400,nucleus:l="1H"}=n,r=Rs(e[0],a,l),m,g=[],C={x:Number.MIN_SAFE_INTEGER},c=s/a;for(let u of e){if(Math.abs(u.x-C.x)>c)r=Rs(u,a,l),u.kind&&(r.kind=u.kind),g.push(r);else{let p=u.x+u.width/a;r.stopX=Math.max(r.stopX,p),r.startX=Math.min(r.startX,p),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/a),r.integralData.to=Math.max(r.integralData.to,u.x+u.width*3/a),u.kind&&(r.kind=u.kind)}C=u}for(let u of g){m=u.peaks;let p=u.integralData,d=0,f=0;for(let y of m){let O=Hn(y,a);d+=y.x*O,f+=O}u.delta=d/f,o==="sum"?p.value=Kr(t,{from:p.from,to:p.to}):p.value=f}return i>0&&ws(g,i),g}function Hn(t,e){return Math.abs(t.intensity*t.width/e*1.57)}function ws(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 Cd(t,e){let n=Ss(t,e.peakPicking);return n=le(n,e.impurities),As(t,n,e.ranges)}import{optimizePeaks as tm}from"ml-gsd";function hd(t,e,n){let{frequency:s}=n,i=vt(e,{frequency:s}),o=tm(t,i,n);return Bt(o,{frequency:s,output:o})}import{v4 as nm}from"@lukeed/uuid";function Wt(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:nm(),x:{from:s[0],to:s[1]},y:{from:i[0],to:i[1]},signals:[n]})}return e}function vd(t,e){let n=Is(t,e);return Wt(n)}import{v4 as dm}from"@lukeed/uuid";import{isAnyArray as ym}from"is-any-array";import*as Jt from"ml-matrix-convolution";import*as Ls from"ml-matrix-peaks-finder";import hm from"ml-simple-clustering";import{v4 as em}from"@lukeed/uuid";var{parse:sm,stringify:im}=JSON;function _t(t,e={}){let{output:n=sm(im(t))}=e;for(let s of n)"id"in s||(s.id=em());return n}import{levenbergMarquardt as 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mm(t,e){let{nCols:n,index:s,minY:i,maxY:o,minX:a,maxX:l}=e,r=t.length/n,m=(l-a)/(n-1),g=(o-i)/(r-1),C=s%n,c=(s-C)/n,u=1,p=1,d=Number.MIN_SAFE_INTEGER,f=new Array(Zt.length+1),y=new Array(Zt.length+1);for(let x=-1,S=0;x<2;x++)for(let P=-1;P<2;P++,y[S]=S++){let N=t[C+P+(c+x)*n];d<N&&(d=N),f[u+P+(p+x)*3]=N}for(let x=0;x<f.length;x++)f[x]/=d;let O=[u+1,p+1,1.5,1,1],b=[u-1,p-1,-1.5,.001,.001],h=[u,p,f[u+p*3],.2,.2],D=[1e-4,1e-4,.001,.001,.001],v=gm(m,g,3),H=om({x:y,y:f},v,{damping:1.5,maxIterations:100,errorTolerance:1e-8,initialValues:h,gradientDifference:D,maxValues:O,minValues:b}).parameterValues;return{x:H[0]+C-1,y:H[1]+c-1,z:H[2]*d}}function gm(t,e,n){let s=new am;return i=>o=>{let a=i.length/5,l=0,r=o%n,m=(o-r)/n;for(let g=0;g<a;g++)s.fwhm={x:i[g+3*a],y:i[g+4*a]},l+=i[g+2*a]*s.fct((r-i[g])*t,(m-i[g+a])*e);return l}}function zs(t={}){let{sigma:e=1.4,xLength:n=9,yLength:s=9}=t,i=-40/Es(0,0,e),o=(n-1)/2,a=(s-1)/2,l=new Array(n);for(let r=0;r<n;r++){l[r]=new Array(s);for(let m=0;m<s;m++)l[r][m]=Es(r-o,m-a,e)*i}return l}var Es=(t,e,n)=>{let s=-(t**2+e**2)/2/n**2;return-(1/Math.PI/n**4)*(1+s)*Math.exp(s)};function qs(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 Xs(t){let e=um(t),n=t.slice(),s;for(let a=n.length-1;a>=0;a--){let l=n[a];if(l.peaks&&l.peaks.length>1&&e[a][1]++,e[a][0]===1){let r=Bs(n,e,l,-1,!0);r>=0&&(e[a][1]+=2,e[r][1]+=2)}}for(let a=n.length-1;a>=0;a--){let l=n[a];e[a][0]===0&&(s=Cm(n,e,l,!0),e[a][1]+=s)}let i=0;for(let a=n.length-1;a>=0;a--)e[a][0]!==0&&e[a][1]>2&&(i++,i+=cm(n,e,n[a],e[a])),e[a][1]>=2&&e[a][0]===0&&i++;let o=new Array(i);i--;for(let a=n.length-1;a>=0;a--)(e[a][0]!==0&&e[a][1]>2||e[a][0]===0&&e[a][1]>1)&&(o[i--]=n[a]);return o}function cm(t,e,n,s){let i=Bs(t,e,n,-s[0],!0),o=0,a,l=null;i<0&&(a={x:{nucleus:n.x.nucleus,resolution:n.x.resolution,delta:n.y.delta},y:{nucleus:n.y.nucleus,resolution:n.y.resolution,delta:n.x.delta},peaks:[{x:n.y.delta,y:n.x.delta,z:1}]},t.push(a),l=[-s[0],s[1]],e.push(l),o++);let r,m=!1,g=!1;for(let C=t.length-1;C>=0;C--)r=t[C],e[C][0]===0&&(Math.abs(r.x.delta-n.x.delta)<.05&&(m=!0),Math.abs(r.y.delta-n.y.delta)<.05&&(g=!0));return m||(a={x:{delta:n.y.delta,nucleus:n.x.nucleus,resolution:n.x.resolution},y:{delta:n.x.delta,nucleus:n.y.nucleus,resolution:n.y.resolution},peaks:[{x:n.x.delta,y:n.x.delta,z:1}]},a.peaks=[{x:n.x.delta,y:n.x.delta,z:1}],t.push(a),l=[0,s[1]],e.push(l),o++),g||(a={x:{delta:n.y.delta,nucleus:n.x.nucleus,resolution:n.x.resolution},y:{delta:n.y.delta,nucleus:n.y.nucleus,resolution:n.y.resolution},peaks:[{x:n.y.delta,y:n.y.delta,z:1}]},t.push(a),l=[0,s[1]],e.push(l),o++),o}function Cm(t,e,n,s){let i=0,o=n.x.delta*4,a=[],l=[],r;for(let 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]++,a.push(m),o+=r.x.delta):Math.abs(r.y.delta-n.y.delta)<.05&&(i++,s&&e[m][1]++,l.push(m),o+=r.y.delta));if(o/=a.length+l.length+4,a.length>0)for(let m=a.length-1;m>=0;m--)t[a[m]].x.delta=o;if(l.length>0)for(let m=l.length-1;m>=0;m--)t[l[m]].y.delta=o;return n.x.delta=o,n.y.delta=o,i}function Bs(t,e,n,s,i){for(let o=t.length-1;o>=0;o--)if(e[o][0]===s&&pm(n,t[o],i)<.05){if(i){let a=n.x.delta,l=t[o].x.delta;t[o].y.delta=a,n.y.delta=l}else{let a=(t[o].x.delta+n.x.delta)/2,l=(t[o].y.delta+n.y.delta)/2;t[o].x.delta=a,t[o].y.delta=l,n.x.delta=a,n.y.delta=l}return o}return-1}function um(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 pm(t,e,n){return Math.sqrt(n?(t.x.delta-e.y.delta)**2+(t.y.delta-e.x.delta)**2:(t.x.delta-e.x.delta)**2+(t.y.delta-e.y.delta)**2)}function Ys(t,e){let{minX:n,maxX:s,minY:i,maxY:o}=t,a=e.width,l=t.z[0].length,r=t.z.length,m=(o-i)/(r-1),g=(s-n)/(l-1),C=a-r,c=Math.max(a-l,0);c%2&&c++,C%2&&C++;let u=c/2,p=C/2,d=[];for(let f=0;f<r+C;f++)d.push(new Float64Array(l+c));for(let f=0;f<r;f++)for(let y=0;y<l;y++)d[f+p].set(t.z[f],u);return{...t,z:d,minX:n-u*g,maxX:s+u*g,minY:i-p*m,maxY:o+p*m}}var Hm=[[0,0,1,2,2,2,1,0,0],[0,1,4,7,7,7,4,1,0],[1,4,5,3,0,3,5,4,1],[2,7,3,-12,-23,-12,3,7,2],[2,7,0,-23,-40,-23,0,7,2],[2,7,3,-12,-23,-12,3,7,2],[1,4,5,3,0,3,5,4,1],[0,1,3,7,7,7,3,1,0],[0,0,1,2,2,2,1,0,0]];function Is(t,e){let{sizeToPad:n=14,realTopDetection:s=!0,nuclei:i=["1H","1H"],observedFrequencies:o,enhanceSymmetry:a=!1,clean:l=!0,maxPercentCutOff:r=.03,tolerances:m=[24,24],convolutionByFFT:g=!0,kernel:C}=e,{thresholdFactor:c=.5}=e;if(!ym(o))throw new Error("observedFrequencies is mandatory");c=c===0?1:Math.abs(c);let u=t.z[0].length,p=t.z.length;p<n&&(t=Ys(t,{width:n}),u=t.z[0].length,p=t.z.length);let d=new Float64Array(u*p),f=new Float64Array(u*p);for(let D=0;D<p;D++){let v=t.z[D];for(let H=0;H<u;H++){let x=D*u+H;d[x]=Math.abs(v[H]),f[x]=v[H]}}let y=C?zs(C):Hm,O=g?Jt.fft(d,y,{rows:p,cols:u}):Jt.direct(d,y,{rows:p,cols:u}),b=Ls.findPeaks2DRegion(d,{originalData:f,filteredData:O,rows:p,cols:u,nStdDev:c});l&&(b=qs(b,r));let h=Dm(_t(b),{nRows:p,nCols:u,minX:t.minX,maxX:t.maxX,minY:t.minY,maxY:t.maxY,absoluteData:d,originalData:f,tolerances:m,nuclei:i,observedFrequencies:o,realTopDetection:s});return a&&(h=Xs(h)),h}function Dm(t,e){let{nCols:n,nRows:s,absoluteData:i,originalData:o,observedFrequencies:a,tolerances:l,nuclei:r,realTopDetection:m,minY:g,maxY:C,minX:c,maxX:u}=e,[p,d]=r,[f,y]=l,[O,b]=a,h=(C-g)/(s-1),D=(u-c)/(n-1);m&&(t=Ts(t,{nCols:n,absoluteData:i,originalData:o,minX:c,maxX:u,minY:g,maxY:C}));for(let S=t.length-1;S>=0;S--){let{x:P,y:N}=t[S];t[S].x=c+D*P,t[S].y=g+h*N,t[S].minX=c+D*t[S].minX,t[S].minY=g+h*t[S].minY,t[S].maxX=c+D*t[S].maxX,t[S].maxY=g+h*t[S].maxY}let v=[];for(let S=0;S<t.length;S++)for(let P=S;P<t.length;P++)Math.abs(t[S].x-t[P].x)*O<f&&Math.abs(t[S].y-t[P].y)*b<y?v.push(1):v.push(0);let H=hm(v),x=[];if(H)for(let S of H){let P={id:dm(),x:{delta:0,nucleus:p,resolution:D},y:{delta:0,nucleus:d,resolution:h}},N=[],j=0;for(let R=0;R<S.length;R++)S[R]===1&&(N.push(t[R]),P.x.delta+=t[R].x*t[R].z,P.y.delta+=t[R].y*t[R].z,j+=t[R].z);P.x.delta/=j,P.y.delta/=j,P.peaks=N,x.push(P)}return x}import{v4 as Om}from"@lukeed/uuid";import xm from"ml-simple-clustering";var{parse:bm,stringify:vm}=JSON;function Zd(t,e={}){let{reference:n=0,getZones:s=!1,referenceMaxShiftError:i=.08,tolerances:o=[10,100],nuclei:a=["1H","1H"],observedFrequencies:l=[400,400],jAnalyzer:r={jAxisKey:{jAxis:"y",intensity:"z"}}}=e,m=Sm(t,{observedFrequencies:l,tolerances:o,nuclei:a,jAnalyzer:r}),g=[];for(let C of m){let c=C.y.delta;Math.abs(c-n)>i||g.push(C)}return g=_t(g),s?Wt(g):g}function Sm(t,e){let{observedFrequencies:n,tolerances:s,nuclei:i,jAnalyzer:o}=e,a={observedFrequencies:n,tolerances:s,nuclei:i,dx:t[0].x.resolution,dy:t[0].y.resolution},l=.02*n[0],r=[];for(let m of t){let g=[];for(let C of m.peaks||[])g.push({...C,width:l});g.sort((C,c)=>C.y-c.y),r.push({nbPeaks:g.length,multiplicity:"",pattern:"",startX:g[0].y-l,stopX:g[g.length-1].y+l,delta:m.y.delta,observe:n[1],integralData:{value:-1,from:Number.MAX_SAFE_INTEGER,to:Number.MIN_SAFE_INTEGER},peaks:g})}for(let m=0;m<t.length;m++){let g=Lt.compilePattern(r[m],o);if(g.maskPattern&&g.multiplicity!=="m"&&g.multiplicity!==""){let C=[];for(let c=g.maskPattern.length-1;c>=0;c--)if(!g.maskPattern[c]){let u=g.peaks.splice(c,1)[0];C.push(u),g.mask.splice(c,1),g.mask2?.splice(c,1),g.maskPattern.splice(c,1),g.nbPeaks--}if(C.length>0){C.reverse();let c=Pm(C,a);for(let u of c)r.push(u)}}}return t.sort((m,g)=>g.x.delta-m.x.delta),t}function Pm(t,e){let{observedFrequencies:n,tolerances:s,nuclei:i,dx:o,dy:a}=e,l=bm(vm(t)),[r,m]=i,[g,C]=s,[c,u]=n,p=[];for(let y=0;y<l.length;y++)for(let O=y;O<l.length;O++)Math.abs(l[y].x-l[O].x)*c<g&&Math.abs(l[y].y-l[O].y)*u<C?p.push(1):p.push(0);let d=xm(p),f=[];if(d)for(let y of d){let O={id:Om(),nucleusX:r,nucleusY:m,integralData:{from:Number.MAX_SAFE_INTEGER,to:Number.MIN_SAFE_INTEGER},nbPeaks:0,multiplicity:"",pattern:"",observe:u,resolutionX:o,resolutionY:a,shiftX:0,shiftY:0},b=[],h=[Number.MAX_VALUE,0],D=[Number.MAX_VALUE,0],v=0;for(let H=y.length-1;H>=0;H--)y[H]===1&&(O.nbPeaks++,l[H].width||(l[H].width=.02),b.push(l[H]),O.shiftX+=l[H].x*l[H].z,O.shiftY+=l[H].y*l[H].z,v+=l[H].z,l[H].minX<h[0]&&(h[0]=l[H].minX),l[H].maxX>h[1]&&(h[1]=l[H].maxX),l[H].minY<D[0]&&(D[0]=l[H].minY),l[H].maxY>D[1]&&(D[1]=l[H].maxY));O.fromTo=[{from:h[0],to:h[1]},{from:D[0],to:D[1]}],O.shiftX/=v,O.shiftY/=v,O.delta1=O.shiftY,O.peaks=b,f.push(O)}return f}import{reimPhaseCorrection as Nm}from"ml-spectra-processing";var $=Math.PI/180;function Ut(t){if(["rr","ir","ri","ii"].some(e=>!(e in t)))throw new Error("four quadrants should has ir, ri and ii quadrants")}function Ws(t){if(["rr","ri"].some(e=>!(e in t)))throw new Error("Two quadrants should has ri quadrant")}import _s from"ml-matrix";import{xEnsureFloat64 as jm}from"ml-spectra-processing";function On(t){return{z:t.to2DArray().map(jm),maxZ:t.max(),minZ:t.min()}}function it(t,e){let{applyPhaseCorrection:n,keys:{re:s,im:i}}=e,o=n({re:_s.checkMatrix(t[s]?.z||[[]]),im:_s.checkMatrix(t[i]?.z||[[]])},e),a={};return a[s]={...t[s],...On(o.re)},a[i]={...t[i],...On(o.im)},{...t,...a}}function Js(t,e){Ws(t);let n=it(t,{...e,applyPhaseCorrection:Zs,keys:{re:"rr",im:"ri"}});return"ir"in n&&"ii"in n?(Ut(n),it(n,{...e,applyPhaseCorrection:Zs,keys:{re:"ir",im:"ii"}})):n}function Zs(t,e){let n=e.ph0*$,s=e.ph1*$,i=t.re.rows;for(let o=0;o<i;o++){let{re:a,im:l}=Nm({re:t.re.getRow(o),im:t.im.getRow(o)},n,s);t.re.setRow(o,a),t.im.setRow(o,l)}return t}import{reimPhaseCorrection as Mm}from"ml-spectra-processing";function Vs(t,e){Ut(t);let{quad:n}=e;return n==="imag"?it(t,{...e,applyPhaseCorrection:Us,keys:{re:"ri",im:"ii"}}):it(t,{...e,applyPhaseCorrection:Us,keys:{re:"rr",im:"ir"}})}function Us(t,e){let n=e.ph0*$,s=e.ph1*$,i=t.re.columns;for(let o=0;o<i;o++){let{re:a,im:l}=Mm({re:t.re.getColumn(o),im:t.im.getColumn(o)},n,s);t.re.setColumn(o,a),t.im.setColumn(o,l)}return t}function $s(t,e){let n=t,{horizontal:s,vertical:i}=e;return Gs(s)&&(n=Js(n,s)),Gs(i)&&(n=Vs(n,i)),n}function Gs(t){return t?.ph0!==0&&t?.ph1!==0}import Rm from"cross-fetch";async function D5(t="https://docs.google.com/spreadsheets/d/1uwyq_L38PMRWCcT4If_EhPbHKyY3q_2tpjV8vr5_zh0/edit?usp=sharing",e={}){let{format:n="tsv"}=e;t.includes("google.com")&&(t=`https://googledocs.cheminfo.org/spreadsheets/d/${Fm(t)}/export?format=tsv`);let s,i=await Rm(t);switch(n){case"tsv":s=Am(await i.text());break;case"json":s=await i.json();break;default:throw new Error("unknown database format")}let o=[];for(let a of s.data){let l={smiles:"",solvent:"",nucleus:"",jcampURL:"",names:[],meta:{},ranges:[]};for(let r=0;r<a.length;r++)switch(s.kinds[r]){case"smiles":l.smiles=a[r];break;case"solvent":l.solvent=a[r];break;case"nucleus":l.nucleus=a[r];break;case"jcampURL":l.jcampURL=a[r];break;case"name":l.names&&l.names.push(a[r]);break;case"meta":l.meta&&(l.meta[s.labels[r]]=a[r]);break;case"signal":{let m=Xt(a[r]);m&&l.ranges.push(m);break}default:throw new Error(`Unknown column kind: ${s.kinds[r]}`)}o.push(l)}return o}function Fm(t){return t.replace(/.*\/(?<uuid>[^/]{20,50}).*/,"$<uuid>")}function Am(t){let e=t.split(/\r?\n/).filter(o=>!/^\s*$/.exec(o)).map(o=>o.split("	").map(a=>a.trim())),n=e[0],s=e[1],i=e.slice(2);return{labels:n,kinds:s,data:i}}var x5=[{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:171.69,assignment:"CO"}],from:171.685,to:171.695},{signals:[{delta:20.13,assignment:"CH\u2083"}],from:20.125,to:20.134999999999998}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:204.19,assignment:"CO"}],from:204.185,to:204.195},{signals:[{delta:30.17,assignment:"CH\u2083"}],from:30.165000000000003,to:30.175}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:116.79,assignment:"CN"}],from:116.78500000000001,to:116.795},{signals:[{delta:.45,assignment:"CH\u2083"}],from:.445,to:.455}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.84,assignment:"CH"}],from:128.835,to:128.845}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["tert -butyl 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grease"],smiles:"",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.74,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.7150000000000003,to:3.765},{signals:[{js:[],delta:1.88,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.855,to:1.9049999999999998}],nucleus:"1H",solvent:"D\u2082O"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:.99,assignment:"CH\u2083"}],integration:6,from:.9675,to:1.0125},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.57,assignment:"CH\u2082"}],integration:4,from:2.53875,to:2.60125}],nucleus:"1H",solvent:"D\u2082O"}];import{linearSumAssignment as ti}from"linear-sum-assignment";import{Matrix as km}from"ml-matrix";import{gaussianFct as Tm}from"ml-peak-shape-generator";import{xFindClosestIndex as Ks,xMaxValue as Em}from"ml-spectra-processing";var{stringify:wm,parse:Im}=JSON;function Vt(t){return Im(wm(t))}function ni(t,e,n={}){let s=Vt(t).sort((l,r)=>l.x-r.x),i=s.map(l=>l.x),{markSolventPeaks:o=!1,solventZoneExtension:a=1.2}=n;for(let l of e){let r=l.peaks?l.peaks:zm(l);r.sort((S,P)=>S.x-P.x);let m=Ks(i,r[r.length-1].x+a),g=Ks(i,r[0].x-a),C=s.filter((S,P)=>P>=g&&P<=m),c=[],u=[],p=[];for(let S of C){let{peaks:P,delta:N}=Qs(S,l,r),j=qm(P,C),R=0,F=0,M=0;for(let w=0;w<j.length;w++)F+=Math.abs(P[w].y-j[w].y),R+=Math.abs(P[w].x-j[w].x);j.length===0?(R=Number.MAX_SAFE_INTEGER,F=Number.MAX_SAFE_INTEGER,M=Number.MAX_SAFE_INTEGER):M=Tm(Math.abs(l.delta-N),.5),c.push(F),u.push(R),p.push(M)}let[d,f,y]=[c,u,p].map(S=>{let P=Em(S);return P===0?1:P}),O=-1,b=Number.MAX_SAFE_INTEGER,h=[];for(let S=0;S<u.length;S++){let P=(c[S]/d+u[S]/f+1-p[S]/y)/3;h.push(P),b>P&&(O=S,b=P)}if(b<0||O<0)return s;let{peaks:D}=Qs(C[O],l,r),v=ei(D,C),{rowAssignments:H,gain:x}=ti(v,{maximaze:!1});if(x<0)return s;if(o)for(let S of H)s[S+g].kind="solvent";else{H.sort((S,P)=>P-S);for(let S of H)s.splice(S+g,1)}}return s}function zm(t,e={}){let n=tt([t]),s=J(n),{frequency:i=400,maxClusterSize:o=8}=e;return s.clusters=V(s,{frequency:i,maxClusterSize:o}),U(s).filter(l=>l.x<1e3)}function Qs(t,e,n){let s=JSON.parse(JSON.stringify(n)),i=t.x-e.delta;n.length>1&&n.length%2===0&&(i+=n[0].x);let o=s.reduce((l,r)=>r.y>l?r.y:l,s[0].y),a=0;for(let l of s)l.x+=i,l.y/=o,a+=l.x;return{peaks:s,delta:a/s.length}}function qm(t,e){let n=ei(t,e),{rowAssignments:s,gain:i}=ti(n,{maximaze:!1});if(i===-1)return[];let o=[],a=Number.MIN_SAFE_INTEGER;for(let l of s)a<e[l].y&&(a=e[l].y),o.push({...e[l]});return o.forEach((l,r,m)=>m[r].y/=a),o}function ei(t,e){let n=e.length,s=t.length,i=new km(s,n);for(let o=0;o<s;o++)for(let a=0;a<n;a++)i.set(o,a,Math.abs(t[o].x-e[a].x));return i}import{v4 as Xm}from"@lukeed/uuid";function Y5(t,e,n={}){let{frequency:s=400}=n,i=Ft(Vt(t)),o=[];for(let r of i){let m=r.id;for(let g of r.signals||[]){let C=g.id;for(let c of g.peaks||[])o.push({...c,rangeID:m,signalID:C})}}let a=ni(o,e,{markSolventPeaks:!0}),l=Bm(a);for(let r of i)if(r.signals)for(let m of r.signals){if(!l.includes(m.id))continue;let g=[],C=[];for(let f of a)if(f.signalID===m.id){let{signalID:y,rangeID:O,...b}=f;f.kind==="solvent"?C.push(b):g.push(b)}let c=g.length>0?Ht({x:[],y:[]},g,{integralType:"peak",frequency:s}):[];C.sort((f,y)=>f.x-y.x);let u=C[0].x,p=C[C.length-1].x,d=Ht({x:[],y:[]},C,{integralType:"peak",frequencyCluster:(p-u)*s,frequency:s});r.signals=[...si(c),...si(d),...r.signals.filter(f=>f.id!==m.id)]}return i}function Bm(t){let e=new Set;for(let n of t)n.kind==="solvent"&&e.add(n.signalID);return Array.from(e)}function si(t){let e=[];for(let n of t){let s={id:Xm(),delta:n.delta,kind:n.kind||"signal",multiplicity:n.multiplicity,integration:n.integralData.value};s.peaks=n.peaks.map(i=>{let o={y:i.intensity,...i};return delete o.intensity,o}),s.js=n.nmrJs||[],e.push(s)}return e}function Gt(t){return q.find(e=>{let{label:n,value:s,names:i}=e;return[n,s,...i].includes(t.replace(/\./,""))})}function ii(t,e=[]){let n=Gt(t);return n&&!e.includes(n.label)&&!e.includes(n.value)&&!n.names.some(s=>e.includes(s))}function G5(t,e=[]){if(t===void 0||t.length===0)return!1;let n=zt(t);return n.join("").length===t.length&&n.every(i=>ii(i,e))}function Q5(t){let e=Gt(t);if(!e)throw new Error(`multiplet ${t} is not supported`);let{value:n,label:s}=e;return t===s?n:s}var bn={};A(bn,{DOMAIN_UPDATE_RULES:()=>Lm,apply:()=>Wm,id:()=>oi,isApplicable:()=>ai,name:()=>Ym,reduce:()=>_m});function xn(t,e){let{lineBroadening:n,gaussBroadening:s,lineBroadeningCenter:i}=e,o=t.filters?.find(c=>c.name==="digitalFilter"&&c.flag),a=o?Math.floor(o.value.digitalFilterValue):0,l=t.data.re,r=t.data.im,m=t.data.x,g=l.length,C=(m[g-1]-m[0])/(g-1);return G({re:l,im:r},{pointsToShift:a,compose:{length:g,shapes:[{start:0,shape:{kind:"lorentzToGauss",options:{length:g,dw:C,exponentialHz:s>0?n:-n,gaussianHz:s,center:i}}}]}})}var oi="apodization",Ym="Apodization",Lm={updateXDomain:!0,updateYDomain:!1};function Wm(t,e){if(!ai(t))throw new Error("apodization not applicable on this data");let{lineBroadening:n=1,gaussBroadening:s=0,lineBroadeningCenter:i=0}=e;if(Object.keys(e).length===0){let a=t.filters?.find(l=>l.name===oi);a&&(a.value={lineBroadening:n,gaussBroadening:s,lineBroadeningCenter:i})}let o=xn(t,{lineBroadening:n,gaussBroadening:s,lineBroadeningCenter:i});t.data={...t.data,re:o.re,im:o.im}}function ai(t){return!!(t.info.isComplex&&t.info.isFid)}function _m(t,e){return{once:!0,reduce:e}}var vn={};A(vn,{DOMAIN_UPDATE_RULES:()=>Um,apply:()=>Vm,id:()=>li,isApplicable:()=>ri,name:()=>Jm,reduce:()=>Gm});import{xSequentialFill as Zm}from"ml-spectra-processing";function ot(t,e){let{re:n,im:s}=t,{nbCoefficients:i,nbPoints:o,nbInputs:a=n.length/2}=e,l=Math.abs(o),r=o<0?l:0,m=2*Math.ceil((a+l+i)/2);if(n.length<m-r)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${n.length})`);let g=new Float64Array(2*m);for(let u=0;u<m-r;u++)g.set([n[u],s[u]],(u+r)*2);xs(g,{nbInputs:a*2,nbCoefficients:i,nbPoints:l*2,output:g});let C=new Float64Array(n.length),c=new Float64Array(s.length);for(let u=0;u<2*l;u+=2)C[u>>1]=g[u],c[u>>1]=g[u+1];return o<0?(C.set(n.slice(0,n.length-l),l),c.set(s.slice(0,n.length-l),l)):(C.set(n.slice(o),l),c.set(s.slice(o),l)),{re:C,im:c}}var li="backwardLinearPrediction",Jm="Backward Linear Prediction Filter",Um={updateXDomain:!0,updateYDomain:!0};function Vm(t,e={}){if(!ri(t))throw new Error("Digital Filter is not applicable on this data");let{info:n,data:{re:s,im:i}}=t,{lpNumberOfCoefficients:o=0,tdOff:a=0}=n,{nbCoefficients:l=o,nbPoints:r=a/2,nbInputs:m=Math.floor(s.length/2-l-r)}=e,{re:g,im:C}=ot({re:s,im:i},{nbCoefficients:l,nbInputs:m,nbPoints:r}),c=t.filters.find(p=>p.name===li);c&&(c.value={nbCoefficients:l,nbPoints:r,nbInputs:m});let u=t.data.x;Object.assign(t.data,{re:g,im:C,x:r<0?Zm({from:0,size:g.length,step:u[1]-u[0]}):u})}function ri(t){return!!(t.info.isComplex&&t.info.isFid)}function Gm(){return{once:!0,reduce:void 0}}var Sn={};A(Sn,{DOMAIN_UPDATE_RULES:()=>eg,apply:()=>sg,id:()=>tg,isApplicable:()=>mi,name:()=>ng,reduce:()=>ig});import $m from"ml-airpls";import{PolynomialRegression as Km}from"ml-regression-polynomial";import{xyEquallySpaced as Qm}from"ml-spectra-processing";var tg="baselineCorrection",ng="Baseline correction",eg={updateXDomain:!1,updateYDomain:!1};function sg(t,e){if(!mi(t))throw new Error("baselineCorrection not applicable on this data");let{algorithm:n}=e,{x:s,re:i}=t.data,o;switch(n){case"airpls":o=$m(s,i,e).corrected;break;case"polynomial":{let{degree:a,zones:l}=e,r=Qm({x:s,y:i},{numberOfPoints:4096,zones:l}),g=new Km(r.x,r.y,a,{interceptAtZero:!1}).predict(s);o=new Float64Array(s.length);for(let C=0;C<i.length;C++)o[C]=i[C]-g[C]}break;default:throw new Error(`baselineCorrection: algorithm unknown: ${n}`)}Object.assign(t.data,{re:o})}function mi(t){return!t.info.isFid}function ig(t,e){return{once:!0,reduce:e}}var Pn={};A(Pn,{DOMAIN_UPDATE_RULES:()=>ag,apply:()=>lg,id:()=>gi,isApplicable:()=>ci,name:()=>og,reduce:()=>rg});var gi="digitalFilter",og="Digital Filter",ag={updateXDomain:!0,updateYDomain:!0};function lg(t,e={}){if(!ci(t))throw new Error("Digital Filter is not applicable on this data");let{digitalFilterValue:n}=e;if(!n){n=t.info.digitalFilter||0;let m=t.filters.find(g=>g.name===gi);m&&(m.value={digitalFilterValue:n})}let s=new Float64Array(t.data.re),i=new 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ui(t){return!!(t.info.isComplex&&!t.info.isFid)}function ug(){return{once:!1,reduce:null}}var Mn={};A(Mn,{DOMAIN_UPDATE_RULES:()=>yg,apply:()=>hg,id:()=>fg,isApplicable:()=>fi,name:()=>dg,reduce:()=>Hg});import{xySetYValue as pi,zonesNormalize as pg}from"ml-spectra-processing";var fg="exclusionZones",dg="Exclusion zones",yg={updateXDomain:!1,updateYDomain:!1};function hg(t,e=[]){if(!fi(t))throw new Error("Exclusion Zones filter not applicable on this data");let{x:n,re:s,im:i}=t.data;t.data.re=Float64Array.from(pi({x:n,y:s},{zones:e}).y),t.data.im=i&&Float64Array.from(pi({x:n,y:s},{zones:e}).y)}function fi(t){return!!t.info.isFt}function Hg(t,e){return{once:!0,reduce:pg(t.concat(e))}}var Rn={};A(Rn,{DOMAIN_UPDATE_RULES:()=>Pg,apply:()=>jg,id:()=>vg,isApplicable:()=>Di,name:()=>Sg,reduce:()=>Ng});import{reimFFT as Og,reimPhaseCorrection as xg,xMean as Hi,xMultiply as bg}from"ml-spectra-processing";function di(t){return t!==0&&(t&t-1)===0}import{xSequentialFill as Dg}from"ml-spectra-processing";function yi(t){return t===0?1:(t--,t|=t>>1,t|=t>>2,t|=t>>4,t|=t>>8,t|=t>>16,t+1)}function hi(t,e){let{x:n,re:s,im:i}=t.data,o=yi(n.length),a=new Float64Array(o),l=new Float64Array(o),r=t.info?.digitalFilter||0,m=r>0?Math.floor(r):0;a.set(s.slice(0,o-m)),l.set(i.slice(0,o-m)),m>0&&e&&(a.set(s.slice(s.length-m),o-m),l.set(i.slice(s.length-m),o-m));let g=Dg({from:n[0],size:o,step:n[1]-n[0]});t.data={...t.data,re:a,im:l,x:g}}var vg="fft",Sg="FFT",Pg={updateXDomain:!0,updateYDomain:!0};function jg(t){if(!Di(t))throw new Error("fft not applicable on this data");Fg(t);let e=t.filters.some(o=>o.name==="digitalFilter"&&o.flag),{info:{aqMod:n}}=t;n===1&&Rg(t,e),di(t.data.x.length)||hi(t,e);let{data:s,info:i}=t;if(Object.assign(s,Og({re:s.re,im:i.reverse?bg(s.im,-1):s.im},{applyZeroShift:!0})),e){let{digitalFilter:o=0}=i,a=(o-Math.floor(o))*Math.PI*2,l=Math.floor(o)%2?180*$:0;Object.assign(s,xg(s,l,-a,{reverse:!0}))}t.data.x=Mg(t),t.info={...t.info,isFid:!1,isFt:!0}}function Di(t){return!!(t.info.isComplex&&t.info.isFid)}function Ng(){return{once:!0,reduce:void 0}}function Mg(t){let e=t.info,n=Number(e.baseFrequency),s=Number(e.frequencyOffset),i=Number(e.spectralWidth),o=s/n,a=.5*i,l=t.data.x.length,r=o-a,m=i/(l-1),g=new Float64Array(l);for(let C=0;C<l;C++)g[C]=r,r+=m;return g}function Rg(t,e){let{digitalFilter:n=0}=e&&t.info?t.info:{},s=t.data,i=s.re.length,o=new Float64Array(s.re),a=new Float64Array(s.im),l=Hi(s.re.slice(i*.75>>0,i-n)),r=Hi(s.im.slice(i*.75>>0,i-n));for(let m=e?0:n;m<i-n;m++)o[m]-=l,a[m]-=r;return Object.assign(t.data,{re:o,im:a}),t}function Fg(t){let{data:e}=t;if(e.x.length!==e.re.length||e.x.length!==e.im.length)throw new Error("The length of data should be equal")}var Fn={};A(Fn,{DOMAIN_UPDATE_RULES:()=>Ig,apply:()=>kg,id:()=>Oi,isApplicable:()=>xi,name:()=>wg,reduce:()=>Tg});import{xSequentialFill as Ag}from"ml-spectra-processing";function at(t,e){let{re:n,im:s}=t,{nbCoefficients:i,nbPoints:o,nbInputs:a=n.length}=e,l=Math.abs(o),r=o<0?l:0,m=2*Math.ceil((a+l+i)/2);if(n.length<m-r)throw new RangeError(`The sum of nbPoints, nbInputs and nbCoefficients should be less than data length (${n.length})`);let g=new Float64Array(2*m),C=n.length-m+r;for(let p=0;p<m-r;p++)g.set([n[C+p],s[C+p]],2*p);bs(g,{nbInputs:a*2,nbCoefficients:i,nbPoints:l*2,output:g});let c=new Float64Array(n.length+r),u=new Float64Array(r+s.length);o<0?(c.set(n),u.set(s)):(c.set(n.slice(0,n.length-o)),u.set(s.slice(0,s.length-o)));for(let 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Tg(){return{once:!0,reduce:void 0}}var An={};A(An,{DOMAIN_UPDATE_RULES:()=>Bg,apply:()=>Yg,id:()=>Si,isApplicable:()=>Pi,name:()=>Xg,reduce:()=>Wg});import{reimAbsolute as Eg,reimAutoPhaseCorrection as zg,reimPhaseCorrection as qg,xEnsureFloat64 as bi}from"ml-spectra-processing";var Si="phaseCorrection",Xg="Phase correction",Bg={updateXDomain:!1,updateYDomain:!1};function Yg(t,e={}){if(!Pi(t))throw new Error("phaseCorrection not applicable on this data");let{absolute:n=!1}=e,s=t.filters?.find(i=>i.name===Si);if(n){let{re:i,im:o}=t.data;t.data.re=Eg({re:i,im:o}),t.data.im=new Float64Array(0),s&&(s.value={...s.value,ph0:0,ph1:0,absolute:n})}else if("ph0"in e&&"ph1"in e){let{ph0:i,ph1:o}=e;vi(t,{ph0:i,ph1:o}),s&&(s.value={...s.value,absolute:n})}else{let{ph0:i,ph1:o}=Lg(t);vi(t,{ph0:i,ph1:o}),s&&(s.value={...s.value,absolute:n,ph0:i,ph1:o})}}function vi(t,e){let{ph0:n,ph1:s}=e,{re:i,im:o}=t.data,a=qg({re:i,im:o},n*Math.PI/180,s*Math.PI/180,{reverse:!0});t.data={...t.data,re:bi(a.re),im:bi(a.im)}}function Lg(t,e={}){let{minRegSize:n=5,maxDistanceToJoin:s=128,magnitudeMode:i=!0,factorNoise:o=5,reverse:a=!0}=e;return zg(t.data,{minRegSize:n,maxDistanceToJoin:s,magnitudeMode:i,factorNoise:o,reverse:a})}function Pi(t){return!!(t.info.isComplex&&!t.info.isFid)}function Wg(t,e){return{once:!0,reduce:e}}var wn={};A(wn,{DOMAIN_UPDATE_RULES:()=>Jg,apply:()=>Ug,id:()=>_g,isApplicable:()=>Vg,name:()=>Zg,reduce:()=>Gg});var _g="shiftX",Zg="Shift X",Jg={updateXDomain:!0,updateYDomain:!1};function Ug(t,e={}){let{shift:n=0}=e;t.data.x=t.data.x.map(s=>s+n)}function Vg(){return!0}function Gg(t,e){let{shift:n=0}=t,{shift:s=0}=e;return{once:!0,reduce:{shift:n+s}}}var In={};A(In,{DOMAIN_UPDATE_RULES:()=>tc,apply:()=>nc,filterXY:()=>Ni,id:()=>Kg,isApplicable:()=>ji,name:()=>Qg,reduce:()=>ec});import*as $g from"ml-signal-processing";var Kg="signalProcessing",Qg="Signal processing",tc={updateXDomain:!0,updateYDomain:!0};function nc(t,e){if(!ji(t))throw new Error("Signal Processing is not applicable on this data");t.data=Ni(t,e)}function ji(t){return!!t.info.isFt}function ec(t,e){return{once:!0,reduce:e}}function Ni(t,e){let n=t.data.x.slice(0),s=t.data.x.slice(0),i=t.data.re.slice(0),o=t.data.im?.slice(0),a=e.filters.slice(),{range:{from:l,to:r},numberOfPoints:m,exclusionsZones:g}=e;a.push({name:"equallySpaced",options:{from:l,to:r,numberOfPoints:m,exclusions:g},properties:{}});for(let C of a){let c=$g[C.name];if(!c)throw new Error(`Unknown filter: ${C.name}`);let u=C?.options||{},p=c({x:n,y:i},u);n=p.data.x,i=p.data.y,o&&(o=c({x:s,y:o},u).data.y)}return{x:n,re:i,im:o}}var kn={};A(kn,{DOMAIN_UPDATE_RULES:()=>ic,apply:()=>oc,id:()=>Mi,isApplicable:()=>Ri,name:()=>sc,reduce:()=>ac});function rt(t,e){let{re:n,im:s}=t,{factor:i=2,pointsToShift:o=0,nbPoints:a=2**Math.round(Math.log2(n.length*i))}=e,l=new 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$t={apodization:bn,backwardLinearPrediction:vn,forwardLinearPrediction:Fn,exclusionZones:Mn,signalProcessing:In,baselineCorrection:Sn,digitalFilter:Pn,equallySpaced:Nn,fft:Rn,phaseCorrection:An,shiftX:wn,zeroFilling:kn};var Tn={};A(Tn,{DOMAIN_UPDATE_RULES:()=>mc,apply:()=>gc,id:()=>lc,isApplicable:()=>Ai,name:()=>rc,reduce:()=>cc});import{matrixMinMaxZ as Fi}from"ml-spectra-processing";var lc="apodizationDimension1",rc="Apodization on Dimension 1",mc={updateXDomain:!0,updateYDomain:!0};function gc(t,e={}){if(!Ai(t))throw new Error("Apodization on dimension 1 is not applicable on this data");let{data:{re:n,im:s}}=t,{z:i,minX:o,maxX:a}=n,l=s.z,r=i.length,m=[],g=[],C=(a-o)/(i[0].length-1),{compose:c}=e;if(!c)return;let u=t.filters.find(b=>b.name==="digitalFilter"&&b.flag),p=u?Math.floor(u.value.digitalFilterValue):0,d=et(st({re:i[0],im:l[0],x:[o,o+C]},c));for(let b=0;b<r;b++){let{re:h,im:D}=G({re:i[b].slice(),im:l[b].slice()},{...e,pointsToShift:p,windowData:d});m.push(h),g.push(D)}let 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qn={};A(qn,{DOMAIN_UPDATE_RULES:()=>xc,apply:()=>bc,id:()=>Bi,isApplicable:()=>Yi,name:()=>Oc,reduce:()=>vc});import{matrixCreateEmpty as qi,matrixMinMaxZ as Xi}from"ml-spectra-processing";var Bi="blpDimension2",Oc="Backward-LP Dimension 2",xc={updateXDomain:!0,updateYDomain:!0};function bc(t,e={}){if(!Yi(t))throw new Error("Backward Linear Prediction on dimension 2 is not applicable on this data");let{info:n,data:{re:s,im:i}}=t,o=s.z,a=i.z,l=o.length,r=o[0].length,{lpNumberOfCoefficients:m=[15,15],tdOff:g=[0,0]}=n,{nbCoefficients:C=m[1],nbPoints:c=g[1]/2,nbInputs:u=Math.floor(l-C-(c<0?0:c))}=e;if(c===0||C===0)return;let p=t.filters.find(D=>D.name===Bi);p&&(p.value={nbCoefficients:C,nbPoints:c,nbInputs:u});let d=c<0?-1*c:0,f=qi({nbRows:l+d,nbColumns:r}),y=qi({nbRows:l+d,nbColumns:r});for(let D=0;D<r;D++){let{re:v,im:H}=ot({re:T(o,D),im:T(a,D)},{nbInputs:u,nbPoints:c,nbCoefficients:C});E(f,v,D),E(y,H,D)}let O=Xi(f),b=Xi(y),h={re:{...s,z:f,minZ:O.min,maxZ:O.max},im:{...i,z:y,minZ:b.min,maxZ:b.max}};if(c<0){let{minY:D,maxY:v}=s,H=(v-D)/(l-1),x=v+H*d;h.re.maxY=x,h.im.maxY=x}Object.assign(t.data,h)}function Yi(t){return!!(t.info.isComplex&&t.info.isFid)}function vc(){return{once:!0,reduce:void 0}}var Xn={};A(Xn,{DOMAIN_UPDATE_RULES:()=>Pc,apply:()=>jc,id:()=>Wi,isApplicable:()=>_i,name:()=>Sc,reduce:()=>Nc});function Li(t,e){let{digitalFilterValue:n=0}=e,s=new Float64Array(t.re),i=new Float64Array(t.im),o=Math.floor(n),a=0;o+=0;let l=new Float64Array(s.length),r=new Float64Array(i.length);return l.set(s.slice(o)),l.set(s.slice(a,o),s.length-o),r.set(i.slice(o)),r.set(i.slice(a,o),i.length-o),{re:l,im:r}}var Wi="digitalFilter2D",Sc="Digital filter on Dimension 1",Pc={updateXDomain:!1,updateYDomain:!1};function jc(t,e={}){if(!_i(t))throw new Error("Digital filter on dimension 1 is not applicable on this data");let{data:{re:n,im:s}}=t,i=n.z,o=s.z,a=i.length,l=[],r=[],{digitalFilterValue:m}=e;if(!m||m===0)return;let g=t.filters.find(C=>C.name===Wi);g&&(g.value={digitalFilterValue:m});for(let C=0;C<a;C++){let{re:c,im:u}=Li({re:i[C],im:o[C]},{digitalFilterValue:m});l.push(c),r.push(u)}Object.assign(t.data.re,{z:l}),Object.assign(t.data.im,{z:r})}function _i(t){return!!(t.info.isComplex&&t.info.isFid)}function Nc(){return{once:!0,reduce:void 0}}var Yn={};A(Yn,{DOMAIN_UPDATE_RULES:()=>kc,apply:()=>Tc,id:()=>wc,isApplicable:()=>Qi,name:()=>Ic,reduce:()=>Ec});import{xEnsureFloat64 as Ki}from"ml-spectra-processing";import{Matrix as Ui}from"ml-matrix";import{reimFFT as Mc,reimPhaseCorrection as Vi,xMultiply as Rc}from"ml-spectra-processing";import{xMean as Zi}from"ml-spectra-processing";function Ji(t,e={}){let{digitalFilterValue:n=0}=e,s=t.re.length,i=new Float64Array(t.re),o=new Float64Array(t.im),a=Zi(t.re.slice(s*.75>>0,s-n)),l=Zi(t.im.slice(s*.75>>0,s-n));for(let r=n;r<s-n;r++)i[r]-=a,o[r]-=l;return{re:i,im:o}}function Gi(t,e={}){let{re:n,im:s}=t,i=n.length,o=n[0].length,{reverse:a,digitalFilterValue:l=0}=e,r=new Ui(i,o),m=new Ui(i,o),{phaseCorrection:g={}}=e,{ph0:C,ph1:c,mode:u="no"}=g;for(let p=0;p<i;p++){let d={re:n[p],im:a?Rc(s[p],-1):s[p]};Object.assign(d,Ji(d,{digitalFilterValue:l})),Object.assign(d,Mc(d,{applyZeroShift:!0}));let f=l*Math.PI*2;f>0&&Object.assign(d,Vi(d,0,-f,{reverse:!0})),u==="pk"&&C!==void 0&&c!==void 0&&Object.assign(d,Vi(d,C*Math.PI/180,c*Math.PI/180,{reverse:!0})),r.setRow(p,d.re),m.setRow(p,d.im)}return{re:r,im:m}}import{xAdd as Fc,xMultiply as Ac,xSubtract as Bn}from"ml-spectra-processing";function $i(t){let{re:{z:e},im:{z:n}}=t,s=[],i=[];for(let o=0;o<e.length;o+=2){let a=e[o],l=n[o],r=e[o+1],m=n[o+1];s.push(Bn(Ac(m,-1),l)),s.push(Bn(r,a)),i.push(Fc(r,a)),i.push(Bn(m,l))}return{re:s,im:i}}var wc="fftDimension1",Ic="FFT Dimension 1",kc={updateXDomain:!0,updateYDomain:!0};function Tc(t,e){if(!Qi(t))throw new Error("fft dimension 1 not applicable on this data");let{data:n,info:s}=t,{digitalFilter:i=0,reverse:o=[!1,!1]}=s,a=s.acquisitionScheme.toLowerCase();if(n.re.z.length!==n.im.z.length||n.re.z[0].length!==n.im.z[0].length)throw new RangeError("real and imaginary data must have the same dimensionality");let l=a==="echo-antiecho"?$i(n):{re:n.re.z,im:n.im.z},r=Gi(l,{acquisitionScheme:a,...e,reverse:o[0],digitalFilterValue:i});t.data.re.z=r.re.to2DArray().map(Ki),t.data.im.z=r.im.to2DArray().map(Ki)}function Qi(t){return!!(t.info.isComplex&&t.info.isFid)}function Ec(){return{once:!0,reduce:void 0}}var Ln={};A(Ln,{DOMAIN_UPDATE_RULES:()=>Zc,apply:()=>Jc,id:()=>Wc,isApplicable:()=>so,name:()=>_c,reduce:()=>Vc});import{matrixMinMaxZ as Lc}from"ml-spectra-processing";import{Matrix as mt}from"ml-matrix";import{reimAbsolute as zc,reimFFT as qc,reimPhaseCorrection as Xc,xMultiply as Bc}from"ml-spectra-processing";function no(t,e){let n={re:mt.checkMatrix(t.re),im:mt.checkMatrix(t.im)},s=n.re.rows,i=n.re.columns,{acquisitionScheme:o,reverse:a}=e,l={...e},r={};if(o==="notPhaseSensitive"){let m=new mt(s,i),g=new mt(s,i);for(let C=0;C<i;C++){let c={re:n.re.getColumn(C),im:a||o==="notPhaseSensitive"?Bc(n.im.getColumn(C),-1):n.im.getColumn(C)};c.re[0]*=.5,c.im[0]*=.5;let{re:u,im:p}=to(c,l);m.setColumn(C,u),g.setColumn(C,p)}r.rr=m,r.ir=g}else for(let m in n){let g=o==="SEQ"?s:s/2,C=new mt(g,i),c=new mt(g,i);for(let u=0;u<i;u++){let p=Yc(n[m],{acquisitionScheme:o,index:u,reverse:a});p.re[0]*=.5,p.im[0]*=.5;let{re:d,im:f}=to(p,l);C.setColumn(u,d),c.setColumn(u,f)}m==="re"?(r.rr=C,r.ri=c):(r.ir=C,r.ii=c)}return r}function to(t,e){let{acquisitionScheme:n,phaseCorrection:s={}}=e;t.re[0]*=.5,t.im[0]*=.5;let i=qc(t,{applyZeroShift:n!=="SEQ"}),{mode:o,ph0:a,ph1:l}=s;return(o&&o==="mc"||n==="notPhaseSensitive")&&Object.assign(i,{re:zc(i),im:new Float64Array(t.re.length)}),o==="pk"&&a!==void 0&&l!==void 0&&Object.assign(i,Xc(i,a*Math.PI/180,l*Math.PI/180)),i}function Yc(t,e){let{index:n}=e,s=(e.acquisitionScheme||"").toLocaleLowerCase();if(s==="seq")return{re:t.getColumn(n),im:new Float64Array(t.rows)};let i=t.rows/2,o=new Float64Array(i),a=new Float64Array(i);if(e.reverse||s==="notphasesensitive")for(let r=0;r<i;r++)o[r]=t.get(2*r,n),a[r]=-t.get(2*r+1,n);else for(let r=0;r<i;r++)o[r]=t.get(2*r,n),a[r]=t.get(2*r+1,n);if(["states-tppi","tppi"].some(r=>s===r))for(let r=0;r<i;r+=2)o[r]*=-1,a[r]*=-1;return{re:o,im:a}}function eo(t){let e=[],n=[];for(let s=0;s<t.baseFrequency.length;s++){let i=t.baseFrequency[s],o=t.frequencyOffset[s],a=t.spectralWidth[s],l=o/i;e.push(l-a*.5),n.push(l+a*.5)}return{minX:e[0],maxX:n[0],minY:e[1],maxY:n[1]}}var Wc="fftDimension2",_c="FFT Dimension 2",Zc={updateXDomain:!0,updateYDomain:!0};function Jc(t,e){if(!so(t))throw new Error("fft dimension 2 not applicable on this data");let{data:n,info:s}=t,i=s.acquisitionScheme;if(n.re.z.length!==n.im.z.length||n.re.z[0].length!==n.im.z[0].length)throw new RangeError("real and imaginary data must have the same dimensionality");let o={re:n.re.z,im:n.im.z},{reverse:a=[!1,!1]}=s,l=no({re:o.re,im:o.im},{reverse:a[1],acquisitionScheme:i,...e});t.data={...Uc(l,s)};let{isFid:r,isComplex:m,...g}=s;t.info={...g,isFt:!0}}function Uc(t,e){let n={},{acquisitionScheme:s}=e,i=eo(e),o=a=>{for(let l of a){let r=Object.values(t[l])[0],{min:m,max:g}=Lc(r);n[l]={z:r,maxZ:g,minZ:m,...i}}return n};return o(s==="notPhaseSensitive"?["rr","ir"]:["rr","ir","ri","ii"])}function so(t){return!!(t.info.isComplex&&t.info.isFid)}function Vc(){return{once:!0,reduce:void 0}}var Wn={};A(Wn,{DOMAIN_UPDATE_RULES:()=>$c,apply:()=>Kc,id:()=>oo,isApplicable:()=>ao,name:()=>Gc,reduce:()=>Qc});import{matrixMinMaxZ as io}from"ml-spectra-processing";var oo="flpDimension1",Gc="Fordward-LP Dimension 1",$c={updateXDomain:!0,updateYDomain:!0};function 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_n={};A(_n,{DOMAIN_UPDATE_RULES:()=>nC,apply:()=>eC,id:()=>mo,isApplicable:()=>go,name:()=>tC,reduce:()=>sC});import{matrixCreateEmpty as lo,matrixMinMaxZ as ro}from"ml-spectra-processing";var mo="flpDimension2",tC="Fordward-LP Dimension 2",nC={updateXDomain:!0,updateYDomain:!0};function eC(t,e={}){if(!go(t))throw new Error("Forward Linear Prediction on dimension 2 is not applicable on this data");let{info:n,data:{re:s,im:i}}=t,o=s.z,a=i.z,l=o.length,r=o[0].length,{lpNumberOfCoefficients:m=[0,0],linearPredictionBin:g=[0,0],spectrumSize:C=[r,l],numberOfPoints:c=[r,l]}=n,{nbPoints:u=lt(C[1],c[1],g[1])/-2,nbCoefficients:p=m[1],nbInputs:d=Math.floor(l-p-(u<0?0:u))}=e,f=t.filters.find(H=>H.name===mo);if(f&&(f.value={nbCoefficients:p,nbPoints:u,nbInputs:d}),Math.abs(u)===0||p===0)return;let y=u<0?-1*u:0,O=lo({nbRows:l+y,nbColumns:r}),b=lo({nbRows:l+y,nbColumns:r});for(let H=0;H<r;H++){let{re:x,im:S}=at({re:T(o,H),im:T(a,H)},{nbPoints:u,nbCoefficients:p,nbInputs:d});E(O,x,H),E(b,S,H)}let 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mC="shift2DX",gC="Shift 2D X",cC={updateXDomain:!0,updateYDomain:!1};function CC(t,e){let{shift:n}=e,s={...t.data};for(let i in s)s[i].minX+=n,s[i].maxX+=n}function uC(){return!0}function pC(t,e){let{shift:n=0}=t,{shift:s}=e;return{once:!0,reduce:{shift:n+s}}}var Un={};A(Un,{DOMAIN_UPDATE_RULES:()=>yC,apply:()=>hC,id:()=>fC,isApplicable:()=>HC,name:()=>dC,reduce:()=>DC});var fC="shift2DY",dC="Shift 2D Y",yC={updateXDomain:!1,updateYDomain:!0};function hC(t,e){let{shift:n}=e,s={...t.data};for(let i in s)s[i].minY+=n,s[i].maxY+=n}function HC(){return!0}function DC(t,e){let{shift:n=0}=t,{shift:s}=e;return{once:!0,reduce:{shift:n+s}}}var Vn={};A(Vn,{DOMAIN_UPDATE_RULES:()=>vC,apply:()=>SC,id:()=>xC,isApplicable:()=>uo,name:()=>bC,reduce:()=>PC});import{matrixMinMaxZ as OC}from"ml-spectra-processing";var xC="symmetrizeCosyLike",bC="symmetrize COSY-like",vC={updateXDomain:!0,updateYDomain:!0};function SC(t){if(!uo(t))throw new Error("symmetrization is only applicable to square matrices and 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data");let{data:{re:n,im:s}}=t,{z:i}=n,o=s.z,a=i.length,l=i[0].length,r=[],m=[],{factor:g=2,nbPoints:C=2**Math.round(Math.log2(l*g))}=e,c=t.filters.find(v=>v.name===fo);c&&(c.value={nbPoints:C});let u=t.filters.find(v=>v.name==="digitalFilter"&&v.flag),p=u?Math.floor(u.value.digitalFilterValue):0;for(let v=0;v<a;v++){let{re:H,im:x}=rt({re:i[v].slice(),im:o[v].slice()},{...e,pointsToShift:p});r.push(H),m.push(x)}let d=po(r),f=po(m),y={re:{...n,z:r,minZ:d.min,maxZ:d.max},im:{...s,z:m,minZ:f.min,maxZ:f.max}},{minX:O,maxX:b}=n,h=(b-O)/(l-1),D=O+h*C;y.re.maxX=D,y.im.maxX=D,Object.assign(t.data,y)}function yo(t){return!!(t.info.isComplex&&t.info.isFid)}function FC(){return{once:!0,reduce:void 0}}var $n={};A($n,{DOMAIN_UPDATE_RULES:()=>wC,apply:()=>IC,id:()=>Do,isApplicable:()=>Oo,name:()=>AC,reduce:()=>kC});import{matrixCreateEmpty as ho,matrixMinMaxZ as Ho}from"ml-spectra-processing";var Do="zeroFillingDimension2",AC="Zero filling on Dimension 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xo={zeroFillingDimension1:Gn,zeroFillingDimension2:$n,apodizationDimension1:Tn,apodizationDimension2:En,phaseCorrectionTwoDimensions:Zn,digitalFilter2D:Xn,fftDimension1:Yn,fftDimension2:Ln,blpDimension1:zn,blpDimension2:qn,flpDimension1:Wn,flpDimension2:_n,symmetrizeCosyLike:Vn,shift2DX:Jn,shift2DY:Un};var B={...$t,...xo};var Zo={};A(Zo,{addFilter:()=>ee,applyFilter:()=>eu,deleteFilter:()=>iu,enableFilter:()=>_o,lookupForFilter:()=>Wo,reapplyFilters:()=>ne});import{v4 as nu}from"@lukeed/uuid";function bo(t){let{x:e,re:n,im:s}=t||{x:[],re:[],im:[]};return{x:e.slice(),re:n.slice(),im:s?.slice()||null}}function So(t){let e={};if(TC(t))for(let n in t)vo(e,n,t[n]);else for(let n in t)vo(e,n,t[n]);return e}function TC(t){return"re"in t}function vo(t,e,n){if(n){let{z:s,...i}=n;t[e]={z:s.slice(),...i}}}import{v4 as EC}from"@lukeed/uuid";import{xyIntegration as zC}from"ml-spectra-processing";function gt(t){let e=t?.filters?.find(n=>n.name===$t.shiftX.id);return e?.flag?e.value.shift:0}function qC(t,e,n){let{originalFrom:s,originalTo:i,from:o,to:a}=t;return e==="origin"?{originalFrom:o-n,originalTo:a-n,from:o,to:a}:{originalFrom:s,originalTo:i,from:s+n,to:i+n}}function Po(t,e,n="origin"){let{x:s,re:i}=e.data,o=gt(e);return t.map(a=>{let l=qC(a,n,o),r=zC({x:s,y:i},{from:l.from,to:l.to,reverse:!0});return{...a,id:a.id||EC(),...l,absolute:r}})}function ct(t,e,n=null){let s=0;for(let i of t)if(n?.(i)){let o=i[e];if(!o||typeof o!="number")continue;s+=Math.abs(o)}return s}function Kt(t){return Ot.includes(t.kind)}function Qt(t,e,n,s){return t.map(i=>({...i,...s(i)&&{[e]:i.absolute*n}}))}function jo(t,e=!1){let{values:n,options:s}=t.integrals,i=ct(n,"absolute",Kt),o=0;if(s?.sum){if(s.isSumConstant||e)o=i>0?s.sum/i:0;else if(n?.[0]){let a=n[0];o=(a.integral||s.sum)/a.absolute}}t.integrals.values=Qt(n,"integral",o,Kt),!s.isSumConstant&&!e&&(s.sum=ct(t.integrals.values,"integral",Kt))}function No(t){t.integrals.values=Po(t.integrals.values,t,"current"),jo(t,!0)}import{v4 as 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ko={};A(ko,{addDefaultSignal:()=>GC,checkRangeKind:()=>$C,checkSignalKinds:()=>Qn,getDiaIDs:()=>JC,getNbAtoms:()=>wo,resetDiaIDs:()=>Io,setNbAtoms:()=>UC,unlink:()=>VC});import{v4 as ZC}from"@lukeed/uuid";import nn from"lodash.omit";function JC(t){return[].concat(t.diaIDs||[],t.signals?t.signals.flatMap(e=>e.diaIDs||[]):[])}function wo(t,e){if(e===void 0){let n=0;if(t.signals)for(let s of t.signals)n+=s.nbAtoms||0;return n}return t.signals[e].nbAtoms||0}function UC(t,e){t.nbAtoms=wo(t,e),t.nbAtoms===0&&delete t.nbAtoms}function Io(t){t=nn(t,["diaIDs","nbAtoms"]),t.signals=t.signals.map(e=>nn(e,["diaIDs","nbAtoms"]))}function VC(t,e={}){let{unlinkType:n="both",signalIndex:s=-1}=e;switch(n){case"both":Io(t);break;case"range":t=nn(t,["diaIDs","nbAtoms"]);break;case"signal":s!==-1&&(t.signals[s]=nn(t.signals[s],["diaIDs","nbAtoms"]));break;default:break}return t}function GC(t){t.signals.push({id:ZC(),multiplicity:"m",kind:"signal",js:[],delta:(t.to+t.from)/2})}function $C(t){return 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s=t.x||{from:0,to:0},i=t.y||{from:0,to:0};if(!e.zones?.values)return!1;for(let{x:o,y:a}of e.zones.values)if(Math.abs(s.from-o.from)<n.x&&Math.abs(s.to-o.to)<n.x&&Math.abs(i.from-a.from)<n.y&&Math.abs(i.to-a.to)<n.y)return!0;return!1}function KC(t,e,n){let{x:s,y:i}=t;return e==="origin"?{...t,x:{...s,originalDelta:s.delta-n.x},y:{...i,originalDelta:i.delta-n.y}}:{...t,x:{...s,delta:s.originalDelta+n.x},y:{...i,delta:i.originalDelta+n.y}}}function QC(t,e,n){let{x:s,y:i}=t;return e==="origin"?{x:{...s,originalFrom:s.from-n.x,originalTo:s.to-n.x},y:{...i,originalFrom:i.from-n.y,originalTo:i.to-n.y}}:{x:{...s,from:(s?.originalFrom||0)+n.x,to:(s?.originalTo||0)+n.x},y:{...i,from:(i?.originalFrom||0)+n.y,to:(i?.originalTo||0)+n.y}}}function tu(t,e,n){let{x:s,y:i,originalX:o=0,originalY:a=0}=t;return e==="origin"?{...t,originalX:s-n.x,originalY:i-n.y}:{...t,x:o+n.x,y:a+n.y}}function Bo(t,e,n={}){let{checkIsExisting:s=!0,shiftTarget:i="origin"}=n,o=qo(e),a=zo(e),l=t;return s&&(l=t.filter(r=>!Xo(r,e,a))),l.map(r=>{r.x=r.x||{from:0,to:0},r.y=r.y||{from:0,to:0};let m=r.signals.map(g=>{let{id:C,kind:c}=g,u;return g?.peaks&&(u=(g?.peaks||[]).map(p=>{let d=tu(p,i,o);return{...p,...d,id:p?.id||te()}})),{...KC(g,i,o),peaks:u,id:C||te(),kind:c||"signal"}});return{...r,id:r.id||te(),...QC(r,i,o),signals:m,kind:r.kind||K.signal}})}function Yo(t){t.zones.values=Bo(t.zones.values,t,{checkIsExisting:!1,shiftTarget:"current"})}function Lo(t){t.data=t.info.dimension===1?bo(t.originalData):So(t.originalData);let{originalInfo:e}=t;e&&(t.info={...e})}function se(t){t.info.dimension===1?(Ro(t),Eo(t),No(t)):t.info.dimension===2&&Yo(t)}function eu(t,e=[],n={}){let{forceReapply:s=!1,filterIndex:i}=n,o=!1;for(let a of e){let l={name:a.name,label:B[a.name].name,value:a.value},r=Wo(t,a.name),m="isDeleteAllow"in a?a.isDeleteAllow:!0;if(r){let g=B[a.name].reduce(r.value,l.value);g.once?(o||(o=!0),g.reduce!=null&&g.reduce!==void 0&&ou(t,r.id,g.reduce)):ee(t,l,{isDeleteAllow:m,filterIndex:i})}else ee(t,l,{isDeleteAllow:m,filterIndex:i})}if(s)ne(t);else if(o)e.length===1&&su(t,e[0].name)?B[e[0].name].apply(t,e[0].value):ne(t);else for(let a of e)B[a.name].apply(t,a.value);se(t)}function su(t,e){let n=t.filters.findIndex(s=>s.name===e);return t.filters.length===n+1}function Wo(t,e){return t.filters.find(n=>n.name===e)}function ne(t,e){let n=e||t.filters;_o(t,null,null,n)}function _o(t,e,n,s){t.filters=t.filters.slice(0),e&&(t.filters=t.filters.map(o=>({...o,flag:o.id===e?n:o.flag}))),Lo(t);let i=s||t.filters;for(let o=0;o<i.length;o++){let a=t.filters[o];if(delete a.error,a.flag)try{B[a.name].apply(t,a.value)}catch(l){t.filters[o]={...a,error:l.message}}}se(t)}function iu(t,e){let n=t.filters.find(s=>s.id===e);if(t.filters=t.filters.slice(0).filter(s=>e?s.id!==e:!s.isDeleteAllow),n?.flag){Lo(t);for(let s=0;s<t.filters.length;s++){let i=t.filters[s];if(delete i.error,i.flag){let{name:o,value:a}=i;try{B[o].apply(t,a)}catch(l){t.filters[s]={...i,error:l.message}}}}se(t)}}function ee(t,e,n={}){let{filterIndex:s,isDeleteAllow:i=!0}=n,o=nu(),a={...e,id:o,flag:!0,isDeleteAllow:i};typeof s=="number"&&s!==-1?t.filters=[...t.filters.slice(0,s+1),a,...t.filters.slice(s+1)]:t.filters.push(a)}function ou(t,e,n){let s=t.filters.findIndex(i=>i.id===e);t.filters[s]={...t.filters[s],value:n}}export{K as DatumKind,B as Filters,$t as Filters1D,xo as Filters2D,Zo as FiltersManager,q as MultiplicityPatterns,ko as RangeUtilities,ru as SignalKinds,Ot as SignalKindsToInclude,yn as XYAutoPeaksPickingWindowSizeError,G as apodization,xn as apodizationFilter,x5 as carbonImpurities,Kt as checkIntegralKind,ii as checkMultiplet,G5 as checkMultiplicity,xt as couplingACSPatterns,pt as couplingPatterns,Gt as findMultiplet,$u as get13CAssignments,tn as get1DErrorFactor,Lu as get1HAssignments,zo as get2DErrorFactor,t9 as getAssignments,D5 as getDatabase,pn as getFrequency,Kn as getPeakDelta,gt as getShiftX,ae as impurities,he as isEmptyMolecule,He as isMolfileNotEmpty,Fo as isRangeExists,Xo as isZoneExists,Po as mapIntegrals,Mo as mapPeaks,Ao as mapRanges,Bo as mapZones,Y5 as markSolventPeaks,Tf as normalizeNucleus,M1 as optimizeSignals,Nu as peakToXY,le as peaksFilterImpurities,me as peaksToXY,L as predict,Of as predictSpectra,v5 as protonImpurities,jt as rangeFromSignal,c9 as rangesToACS,V9 as rangesToXY,Af as resurrect,Rt as signalJoinCouplings,At as signalMultiplicityPattern,es as signals2DToZ,gf as signalsToFID,Nt as signalsToRanges,kt as signalsToXY,Ke as simulate1D,ni as solventSuppression,zt as splitPatterns,Q5 as translateMultiplet,jo as updateIntegralsRelativeValues,Eo as updateRanges,To as updateRangesRelativeValues,xs as xBackwardLinearPrediction,bs as xForwardLinearPrediction,Ss as xyAutoPeaksPicking,Cd as xyAutoRangesPicking,hd as xyPeaksOptimization,Is as xyzAutoSignalsPicking,vd as xyzAutoZonesPicking,Zd as xyzJResAnalyzer,$s as xyzPhaseCorrection};