npm - nmr-processing - Versions diffs - 11.3.0 → 11.4.0 - Mend

nmr-processing 11.3.0 → 11.4.0

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package/nmr-processing.mjs CHANGED Viewed

@@ -1,2 +1,2 @@
-var ao=Object.defineProperty;var I=(t,e)=>{for(var n in e)ao(t,n,{get:e[n],enumerable:!0})};export*from"gyromagnetic-ratio";var lo={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",coupl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ft:3.41}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.92},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.36}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.24}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.4}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.07}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.94}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.86},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.23}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:.95},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.67}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.53},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:6.66},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:6.98}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.29}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.4},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.57}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.11},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.02},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.13}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.4}]},cd3cn:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:1.94}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:2.13}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.08}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.96}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.37}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.16},{proton:"OHc",coupling:0,multiplicity:"s",shift:2.18}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.14},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.13}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.97},{proton:"OHc",coupling:0,multiplicity:"s",shift:5.2},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.22},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.39}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.58}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.44}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.81}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.44}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.42}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.53},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.45},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.29}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.45}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.96},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.83}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.92},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.89},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.77}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.5}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.6}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.12},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.54},{proton:"OH",coupling:5,multiplicity:"s,t",shift:2.47}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:1.97},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.06},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.2}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.06},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.43},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:.96}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.51}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.86},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.27}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.28}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.57}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.28},{proton:"OH",coupling:0,multiplicity:"s",shift:2.16}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.31}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.87},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.09},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.87}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.57},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.33},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.73}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.08}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.8},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.64}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.33},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.2},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.2}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:.96},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.45}]},cd3od:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:3.31}],h2o:[{proton:"H2O",coupling:0,multiplicity:"s",shift:4.87}],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.99}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.15}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.03}],benzene:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.33}],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.4}],"tert-butyl_methyl_ether":[{proton:"CCH3",coupling:0,multiplicity:"s",shift:1.15},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.2}],bhtb:[{proton:"ArH",coupling:0,multiplicity:"s",shift:6.92},{proton:"ArCH3",coupling:0,multiplicity:"s",shift:2.21},{proton:"ArC(CH3)3",coupling:0,multiplicity:"s",shift:1.4}],chloroform:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.9}],cyclohexane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:1.45}],"1,2-dichloroethane":[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.78}],dichloromethane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:5.49}],diethyl_ether:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.18},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.49}],diglyme:[{proton:"CH2",coupling:0,multiplicity:"m",shift:3.61},{proton:"CH2",coupling:0,multiplicity:"m",shift:3.58},{proton:"OCH3",coupling:0,multiplicity:"s",shift:3.35}],"1,2-dimethoxyethane":[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.35},{proton:"CH2",coupling:0,multiplicity:"s",shift:3.52}],dimethylacetamide:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.07},{proton:"NCH3",coupling:0,multiplicity:"s",shift:3.31},{proton:"NCH3",coupling:0,multiplicity:"s",shift:2.92}],dimethylformamide:[{proton:"CH",coupling:0,multiplicity:"s",shift:7.97},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.99},{proton:"CH3",coupling:0,multiplicity:"s",shift:2.86}],dimethyl_sulfoxide:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.65}],dioxane:[{proton:"CH2",coupling:0,multiplicity:"s",shift:3.66}],ethanol:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.19},{proton:"CH2",coupling:7,multiplicity:"q",shift:3.6}],ethyl_acetate:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.01},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:4.09},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.24}],ethyl_methyl_ketone:[{proton:"CH3CO",coupling:0,multiplicity:"s",shift:2.12},{proton:"CH2CH3",coupling:7,multiplicity:"q",shift:2.5},{proton:"CH2CH3",coupling:7,multiplicity:"t",shift:1.01}],ethylene_glycol:[{proton:"CH",coupling:0,multiplicity:"s",shift:3.59}],"grease^f":[{proton:"CH3",coupling:0,multiplicity:"m",shift:.88},{proton:"CH2",coupling:0,multiplicity:"br_s",shift:1.29}],"n-hexane":[{proton:"CH3",coupling:0,multiplicity:"t",shift:.9},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],hmpag:[{proton:"CH3",coupling:9.5,multiplicity:"d",shift:2.64}],methanol:[{proton:"CH3",coupling:0,multiplicity:"s",shift:3.34}],nitromethane:[{proton:"CH3",coupling:0,multiplicity:"s",shift:4.34}],"n-pentane":[{proton:"CH3",coupling:7,multiplicity:"t",shift:.89},{proton:"CH2",coupling:0,multiplicity:"m",shift:1.29}],"2-propanol":[{proton:"CH3",coupling:6,multiplicity:"d",shift:1.5},{proton:"CH",coupling:6,multiplicity:"sep",shift:3.92}],pyridine:[{proton:"CH(2)",coupling:0,multiplicity:"m",shift:8.53},{proton:"CH(3)",coupling:0,multiplicity:"m",shift:7.44},{proton:"CH(4)",coupling:0,multiplicity:"m",shift:7.85}],silicone_greasei:[{proton:"CH3",coupling:0,multiplicity:"s",shift:.1}],tetrahydrofuran:[{proton:"CH2",coupling:0,multiplicity:"m",shift:1.87},{proton:"CH2O",coupling:0,multiplicity:"m",shift:3.71}],toluene:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.32},{proton:"CH(o/p)",coupling:0,multiplicity:"m",shift:7.16},{proton:"CH(m)",coupling:0,multiplicity:"m",shift:7.16}],triethylamine:[{proton:"CH3",coupling:7,multiplicity:"t",shift:1.05},{proton:"CH2",coupling:7,multiplicity:"q",shift:2.58}]},d2o:{tms:[{proton:"X",coupling:0,multiplicity:"",shift:0}],solvent:[{proton:"X",coupling:0,multiplicity:"",shift:4.79}],h2o:[],acetic_acid:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.08}],acetone:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.22}],acetonitrile:[{proton:"CH3",coupling:0,multiplicity:"s",shift:2.06}],benzene:[],"tert-butyl_alcohol":[{proton:"CH3",coupling:0,multiplicity:"s",shift:1.24}],"tert-butyl_methyl_ether":[{proton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l=o[a];mo(t,l,{error:n,remove:s,name:a})}}return t}function mo(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 uo}from"spectrum-generator";function Qn(t,e){return e in t}var{parse:go,stringify:co}=JSON;function ht(t,e){let{frequency:n,convertTo:s,output:i=go(co(t))}=e,o=Co(s,n);for(let a of i)if(a.width=o(a.width),Qn(a,"shape")){let l=a.shape;l.fwhm&&(l.fwhm=o(l.fwhm))}return i}function Co(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 Ht(t,e){return ht(t,{...e,convertTo:"ppm"})}function te(t,e){let{frequency:n,nbPoints:s=1024,shape:i}=e;if(!n)throw new Error("frequency is mandatory");let o=Ht(t,{frequency:n});return uo(o,{generator:{...po(o,e),nbPoints:s,shape:i}})}function po(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 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nn(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:f,diaIDPeerPossibleAssignment:p}=t;if(Date.now()-l>a)return new Error("timeout expired"),s;let d=p[e],h=u[d];for(let D of h){n[e]=D;let O=ee(n,{useIntegrationRestriction:f,diaIDPeerPossibleAssignment:p,nbAllowedUnAssigned:c,restrictionByCS:o,predictions:g,targets:m});if(O===0){D==="*"&&(n[e]=null);continue}e===i-1&&O>=C?Ho(s,{predictions:g,partial:n,score:O,maxSolutions:r}):e<i-1&&nn({nSources:i,restrictionByCS:o,timeout:a,timeStart:l,maxSolutions:r,targets:m,predictions:g,lowerBoundScore:C,nbAllowedUnAssigned:c,possibleAssignmentMap:u,useIntegrationRestriction:f,diaIDPeerPossibleAssignment:p},e+1,JSON.parse(JSON.stringify(n)),s)}}function Ho(t,e){let{score:n,maxSolutions:s,partial:i,predictions:o}=e;t.nSolutions++;let a={assignment:JSON.parse(JSON.stringify(i)),score:n/Do(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 Do(t,e){let n=Object.keys(e).length,s=new Set(t),i=n-s.size;return i>0?2*i:1}var ie=(t,e)=>e.score-t.score;async function Dt(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 se(ie),nSolutions:0},u=r.length,f={};for(let H of r){let x=H.diaIDs[0],P=H.atoms[0];f[x]={...H,diaIDIndex:P,allHydrogens:H.nbAtoms}}let p=ne({restrictionByCS:{tolerance:m,useChemicalShiftScore:g,chemicalShiftRestriction:C},useIntegrationRestriction:n,predictions:f,targets:l}),d=Object.keys(p),h=Oo(u);c={solutions:new se(ie),nSolutions:0};let D=Date.now();nn({nSources:u,restrictionByCS:{tolerance:m,useChemicalShiftScore:g,chemicalShiftRestriction:C},timeout:s,timeStart:D,targets:l,predictions:f,maxSolutions:a,lowerBoundScore:i,nbAllowedUnAssigned:o,possibleAssignmentMap:p,diaIDPeerPossibleAssignment:d,useIntegrationRestriction:n},0,h,c);let O=[];for(let H of c.solutions.elements){let{assignment:x,score:P}=H,y=JSON.parse(JSON.stringify(l));for(let S=0;S<x.length;S++){let b=y[x[S]];b.diaIDs||(b.diaIDs=[]),x[S]&&b.diaIDs.push(d[S])}O.push({score:P,assignment:Object.values(y)})}return O}function Oo(t,e=null){let n=new Array(t);for(let s=0;s<t;s++)n[s]=e;return n}function bo(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 vo(t){for(let e of t)if(e.integration===void 0)throw new Error("ranges has not integration property")}async function XC(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 B(e,{predictOptions:{H:r}}),g=m.proton?.joinedSignals||[];vo(t),bo(g);let C={};for(let c of t){let{id:u=xo()}=c;C[u]=JSON.parse(JSON.stringify(c))}return Dt({restrictionByCS:s,timeout:l,minScore:i,nbAllowedUnAssigned:a,maxSolutions:o,targets:C,joinedSignals:g,useIntegrationRestriction:!0})}import{v4 as So}from"@lukeed/uuid";function Po(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 jo(t){for(let e of t)e.integration===void 0&&(e.integration=0);return t}async function UC(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 B(e,{predictOptions:{C:r}}),g=m.carbon?.joinedSignals||[];Po(g);let C=jo(t),c={};for(let u of C){let{id:f=So()}=u;c[f]=JSON.parse(JSON.stringify(u))}return Dt({restrictionByCS:s,timeout:l,minScore:i,nbAllowedUnAssigned:a,maxSolutions:o,targets:c,joinedSignals:g,useIntegrationRestriction:!1})}import{ensureHeterotopicChiralBonds as Aa}from"openchemlib-utils";import Ne from"ml-tree-set";import{getConnectivityMatrix as Ha}from"openchemlib-utils";import{TopicMolecule as ra}from"openchemlib-utils";import{v4 as en}from"@lukeed/uuid";import{agnes as Fo}from"ml-hclust";import{Matrix as Io}from"ml-matrix";import{Molecule as ae}from"openchemlib/full";import{v4 as No}from"@lukeed/uuid";var{parse:Mo,stringify:Ro}=JSON;function Ot(t,e={}){let n=e.output||Mo(Ro(t));for(let s of 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b={id:en(),z:100},v={id:en(),x:{},y:{}};for(let N in y){let j=y[N].oclID;b[N]=p[N][j].delta,v[N].delta=p[N][j].delta,v[N].diaIDs=[j],v[N].atoms=p[N][j].atoms}v.peaks=[b],d[S]=v}}r&&Eo(d,{paths:m,signalsByDiaID:p});let h=Object.values(d),D=zo(h,{joinDistance:l,from:n,to:s});return{nuclei:oe({from:n,to:s}),joinedSignals:h,signals:To(h),zones:D}}function ko(t,e){let{fromLabel:n,toLabel:s,minLength:i,maxLength:o}=e,a=t.diaIDs,l=t.moleculeWithH,r=t.distanceMatrix,m=ae.getAtomicNoFromLabel(n),g=ae.getAtomicNoFromLabel(s),C=[];for(let c=0;c<l.getAllAtoms();c++){let u={oclID:a[c],paths:[]};for(let f=0;f<l.getAllAtoms();f++){if(c===f||l.getAtomicNo(f)!==g||l.getAtomicNo(c)!==m)continue;let p=r[c][f];p>=i&&p<=o&&u.paths.push({from:c,to:f})}C.push(u)}return C}function To(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 Ot(e)}function Eo(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 zo(t,e){if(t.length<1)return[];let{joinDistance:n,from:s,to:i}=e,o=new Io(t.map(f=>[f.x.delta,f.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(Math.pow(n[s]/(l-a),2)+Math.pow(n[i]/(m-r),2)),C=Fo(o.to2DArray(),{method:"centroid"}),c=le([C],g),u=[];for(let f of c){let p=[];f.isLeaf&&p.push(t[f.index]);for(let d of f.children)for(let h of d.indices())p.push(t[h]);u.push({id:en(),...qo(p,{joinDistance:n,from:s,to:i}),signals:p})}return u}function qo(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 le(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?le(t,e):t}async function re(t,e){let{minLength:n=2,maxLength:s=3,joinDistance:i={H:.05,C:.5},includeDiagonal:o=!0}=e;return $(t,{...e,from:"H",to:"H",minLength:n,maxLength:s,joinDistance:i,includeDiagonal:o})}import{v4 as _o}from"@lukeed/uuid";import{v4 as Bo}from"@lukeed/uuid";var sn={};for(let{value:t,multiplicity:e,names:n}of z){e&&(sn[t]=e-1);for(let s of n)e&&(sn[s]=e-1)}var W=sn;function xt(t,e={}){let{nucleus:n="1h",frequency:s=400}=e,{tolerance:i=Xo(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 Xo(t){switch(t.toLocaleLowerCase()){case"1h":return 1.5;case"13C":return 3;default:return 2}}function Wo(t){for(let e of t)if(!e.nbAtoms)throw new Error("nbAtoms is mandatory")}function bt(t,e={}){Wo(t);let{tolerance:n=.05,frequency:s=400}=e,i=t.map(l=>({original:l}));i.forEach(l=>{let r=xt(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:Bo(),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 Yo from"cross-fetch";import{Molecule as Lo}from"openchemlib/full";function me(t){return t.getAllAtoms()<1}function ge(t){return t?.match(/V[23]0/)?!me(Lo.fromMolfile(t)):!1}async function ce(t,e){if(!ge(t))return{nucleus:"13C",joinedSignals:[],signals:[],ranges:[]};let{webserviceURL:n}=e,s=await Yo(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 Ce(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 Jo(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 ue(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 ce(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=Ce(l,n,{maxSphereSize:o,atomLabel:"C"}),m=Zo(r),g=Uo(m);return{nucleus:"13C",joinedSignals:g,signals:m,ranges:bt(g)}}function Zo(t){let e=[];for(let n of t){let{nbAtoms:s,atoms:i,delta:o,diaIDs:a,statistic:l}=n,r={id:_o(),delta:o??NaN,atoms:i,diaIDs:a,multiplicity:"s",nbAtoms:s,statistic:l,js:[]};e.push(r)}return e}function Uo(t){let e={};for(let n of t){Jo(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 Ot(Object.values(e))}async function pe(t,e){let{minLength:n=2,maxLength:s=3,joinDistance:i={H:.05,C:.5}}=e;return $(t,{...e,from:"H",to:"C",minLength:n,maxLength:s,joinDistance:i})}async function fe(t,e){let{minLength:n=1,maxLength:s=1,joinDistance:i={H:.05,C:.5}}=e;return $(t,{...e,from:"H",to:"C",minLength:n,maxLength:s,joinDistance:i})}import{v4 as ia}from"@lukeed/uuid";import oa from"cross-fetch";import aa from"form-data";import{v4 as ta}from"@lukeed/uuid";import{xSum as na,xMean as He}from"ml-spectra-processing";import{xSum as Vo}from"ml-spectra-processing";function de(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(!mt[n])throw new Error(`The joined pattern from ${t.join(",")} doesn't exist`);return e?.acsFormat?yt[n]:mt[n]}var on=(t,e)=>t.localeCompare(e),$o=(t,e)=>{let n=`${t.diaIDs.sort(on).join(" ")}`,s=`${e.diaIDs.sort(on).join(" ")}`;return on(n,s)},he=(t,e,n)=>Math.abs(t.coupling-e.coupling)<n,Go=(t,e,n)=>$o(t,e)===0&&he(t,e,n);function St(t,e={}){let{tolerance:n=.05,ignoreDiaIDs:s=!1,acsFormat:i=!1}=e;return!t.js||t.js.length<2?t:s?(Qo(t),ye(t,he,{tolerance:n,acsFormat:i})):(Ko(t),ye(t,Go,{tolerance:n,acsFormat:i}))}function ye(t,e,n){let{tolerance:s,acsFormat:i}=n;t.js.sort((l,r)=>r.coupling-l.coupling);let o=[t.js[0]],a=[o];for(let l=1;l<t.js.length;l++){let r=t.js[l];e(o[o.length-1],r,s)?o.push(r):(o=[r],a.push(o))}t.js=[];for(let l of a){let r="";try{r=de(l.filter(p=>p.multiplicity).map(p=>p.multiplicity),{acsFormat:i})}catch{t.js.push(...l);continue}let m=Vo(l.map(p=>p.coupling))/l.length,g=vt(l.filter(p=>p.atoms).map(p=>p.atoms).flat()),C=vt(l.filter(p=>p.assignment).map(p=>p.assignment).flat()).join(" "),c=vt(l.filter(p=>p.diaIDs).map(p=>p.diaIDs).flat()),u=vt(l.map(p=>p.pathLength)),f={coupling:m,multiplicity:r};c.length===1&&(f.diaIDs=c),u.length===1&&u[0]&&(f.pathLength=u[0]),C.length>0&&(f.assignment=C),g.length>0&&(f.atoms=g),t.js.push(f)}return t}function vt(t){let e=new Set;for(let n of t)e.add(n);return Array.from(e)}function Ko(t){if(!t.js)throw new Error("there is not js");for(let e of t.js)if(!e.diaIDs)throw new Error("there is not diaIDs")}function Qo(t){if(!t.js)throw new Error("there is not js")}var De=(t,e)=>t.localeCompare(e),ea=(t,e)=>{let n=`${t.diaIDs.join(" ")}${t.pathLength}`,s=`${e.diaIDs.join(" ")}${e.pathLength}`;return De(n,s)};function sa(t){for(let e of t){if(!e.js)throw new Error("there is not js");if(!e.diaIDs)throw new Error("there is not diaIDs");for(let n of e.js){if(!n.diaIDs)throw new Error("there is not diaIDs");if(!n.pathLength)throw new Error("there is not pathLength")}}}function Oe(t,e={}){sa(t);let{joinCouplings:n={}}=e,{tolerance:s,ignoreDiaIDs:i}=n,o=JSON.parse(JSON.stringify(t)),a={};for(let r of o){r.js=r.js.sort(ea);let g=`${r.diaIDs.join(" ")} ${r.js.map(C=>`${C.diaIDs.join(" ")} ${C.pathLength}`).sort(De).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:He(r.map(f=>f.js[c].coupling))})}let g={id:ta(),nbAtoms:na(r.map(c=>c.nbAtoms||0)),delta:He(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=St(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 xe(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 aa;a.append("molfile",t.toMolfile()),s=await(await oa("https://www.nmrdb.org/service/predictor",{method:"POST",body:a})).text(),n&&n(t.idCode,s)}let i=la(s,t),o=Oe(i);return{nucleus:"1H",joinedSignals:o,signals:i,ranges:bt(o)}}function la(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:ia(),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,f)=>f.coupling-u.coupling)}o.push(g)}return o}function an(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 ma={cosy:{predictor:re,required:["H"],message:"Proton prediction is missing so COSY could not be generated."},hsqc:{predictor:fe,required:["H","C"],message:"Carbon and / or proton prediction is missing so HSQC could not be generated."},hmbc:{predictor:pe,required:["H","C"],message:"Carbon and / or proton prediction is missing so HMBC could not be generated."}};async function B(t,e={}){let{logger:n,joinDistance:s={H:.05,C:.5},predictOptions:i={H:{},C:{},hsqc:{},hmbc:{},cosy:{}}}=e,o=new ra(t),a=an("H",i)?await xe(o,{...i?.H}):void 0,l=an("C",i)?await ue(o,i?.C):void 0,r={},m=o.diaIDs,g={};be(a,m)&&(g.H=a,"H"in i&&(r.proton=a)),be(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:f}=ma[C];u.every(p=>p in g)?r[C]=await c(o,{predictions:g,joinDistance:s,...i[C]}):n&&n.warn(f)}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 be(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 ve(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 f in C){let p=C[f],{nbAtoms:d,protonsCount:h}=u,{integration:D,protonsCount:O}=p;if(D?r==="H"?d-D<1:O.length>0?O.some(x=>h===x):!0:!0)if(!a||typeof u.delta>"u")t[r][c].push(f);else{let x=ga(p);if(x===void 0)throw new Error("Correlation has not delta");Math.abs(u.delta-x-m)<4*m&&t[r][c].push(f)}}t[r][c].push("*")}}return t}import{getCorrelationDelta as Ca}from"nmr-correlation";function ca(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 Se=ca;function Pe(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={},f=Object.keys(t);for(let y of f){let S=0,{nbAllowedUnAssigned:b}=s[y],v={},N=t[y]||[];c[y]=v,u[y]=[],C+=N.length;for(let j=0;j<N.length;j++){let R=N[j];R&&R!=="*"&&(u[y].push(j),v[R]||(v[R]=[]),v[R].push(n[y][j])),R==="*"&&S++}if(S>b)return 0;g+=S}let p={};for(let y in c)p[y]=Object.keys(c[y]);let d=Object.values(p);if(d.reduce((y,S)=>S.length===0?y+1:y,0)===d.length)return 0;let h=pa.bind({},o),D=[];for(let y in t)if(y==="C"&&p[y].length>0)D.push(...Se(p[y],a[y],l));else for(let S of p[y])D.push({atomType:y,targetIDs:[S],integration:a.H[S].integration});for(let y of D){let{integration:S,atomType:b}=y;if(S===void 0||isNaN(S))continue;let v=0;for(let N of 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x=Pe(n,{diaIDPeerPossibleAssignment:f,infoByAtomTypes:e,restrictionByCS:o,predictions:g,correlations:C,targets:m});if(x!==0)if(ya(i,e)&&x>=c)da(s,{predictions:g,partial:n,score:x,maxSolutions:r});else{let P=JSON.parse(JSON.stringify(e));P[p].currentIndex+=1,ln({currentAtomTypes:i,restrictionByCS:o,timeout:a,timeStart:l,maxSolutions:r,targets:m,predictions:g,correlations:C,lowerBoundScore:c,possibleAssignmentMap:u,diaIDPeerPossibleAssignment:f},P,JSON.parse(JSON.stringify(n)),s)}}}}function da(t,e){let{score:n,maxSolutions:s,partial:i,predictions:o}=e,a={assignment:JSON.parse(JSON.stringify(i)),score:n/ha(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 ya(t,e){let n=!0;for(let s of t){let{currentIndex:i,nSources:o}=e[s];n=n&&i>=o-1}return n}function ha(t,e){let n=0;for(let s in e){let i=Object.keys(e[s]).length,o=new Set(t[s]);n+=i-o.size}return n>0?2*n:1}function L(t){return"ranges"in t}function je(t,e){for(let n=0;n<e.length;n++){let s=e[n],i=L(s)?s.ranges:s.zones;for(let o=0;o<i.length;o++){let a=i[o].signals||[];for(let l=0;l<a.length;l++)if(t===a[l].id)return{spectrumIndex:n,signalIndex:l,elementIndex:o}}}throw new Error(`There is not a signal with ${t} ID`)}var Me=(t,e)=>e.score-t.score;function Da(t){let e=["nbAtoms","diaIDs","atoms"];for(let n of t)for(let s of e)if(!n[s])throw new Error(`property ${s} does not exist`)}var Oa={C:(t,e)=>t.getAllHydrogens(e),H:()=>1};async function Re(t){let{spectra:e,molecule:n,restrictionByCS:s,timeout:i,minScore:o,nbAllowedUnAssigned:a={},maxSolutions:l,correlations:r,assignmentOrder:m,predictionOptions:g,predictions:C={},targets:c}=t,u=o,f={solutions:new Ne(Me),nSolutions:0},p=Ha(n,{pathLength:!0}),d={},h={},D={},O={};for(let H of m){for(let y of H){let S={};S[y]=g[y];let b=C[y],v=await Sa({molecule:n,predictedSignals:b,options:S,atomType:y});Da(v),h[y]||(h[y]={});let N=0;for(let j of v){let R=j.diaIDs[0],A=j.atoms[0],M=Oa[y](n,A);N+=j.nbAtoms*M,h[y][R]={...j,diaIDIndex:A,allHydrogens:j.nbAtoms*M,protonsCount:M,pathLength:p[A]}}for(let j in h[y])h[y][j].allHydrogens*=100/N;d[y]={nSources:v.length,currentIndex:0,nbAllowedUnAssigned:a[y]||0}}D=ve(D,{restrictionByCS:s,predictions:h,targets:c}),O={};for(let y in D)O[y]=Object.keys(D[y]);let x=ba(f,d,H);f={solutions:new Ne(Me),nSolutions:0};let P=Date.now();for(let y of x)ln({currentAtomTypes:H,restrictionByCS:s,timeout:i,timeStart:P,targets:c,predictions:h,correlations:r,maxSolutions:l,lowerBoundScore:u,possibleAssignmentMap:D,diaIDPeerPossibleAssignment:O},d,y,f)}return xa({store:f,spectra:e,diaIDPeerPossibleAssignment:O,targets:c})}function xa(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 f=u.signal.id;a[f]||(a[u.signal.id]=je(f,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 f of u){let p=i[f],d=C[f];for(let h=0;h<d.length;h++){let D=d[h];if(D==="*"||!D)continue;let O=p[D],H=s[f][h];for(let x of O.link){let{spectrumIndex:P,elementIndex:y,signalIndex:S}=a[x.signal.id],b=g[P];if(L(b)){let{ranges:v}=b,j=v[y].signals[S];if(j.diaIDs||(j.diaIDs=[]),j.diaIDs.includes(H))continue;j.diaIDs.push(H)}else{let v=x.axis,N=b.zones[y].signals[S];if(N[v].diaIDs||(N[v].diaIDs=[]),N[v].diaIDs?.includes(H))continue;N[v].diaIDs?.push(H)}}}}r.push({score:c,assignment:g})}return r}function ba(t,e,n){return t.nSolutions>0?t.solutions.elements.map(s=>{let i=s.assignment;for(let o of n)i[o]=Ae(e[o].nSources);return i}):va(e,n)}function va(t,e){let n={},s=Object.keys(t);for(let i of s){let o=e.includes(i)?null:"*";n[i]=Ae(t[i].nSources,o)}return[n]}function Ae(t,e=null){let n=new Array(t);for(let s=0;s<t;s++)n[s]=e;return n}async function Sa(t){let{molecule:e,predictedSignals:n,options:s,atomType:i}=t;if(n)return n;let{spectra:o}=await B(e,{predictOptions:s});return o[i==="C"?"carbon":"proton"]?.joinedSignals||[]}import{v4 as Fe}from"@lukeed/uuid";function Ie(t=[]){let e=JSON.parse(JSON.stringify(t)),n=[];for(let s of e){if(!("info"in s))throw new Error("each spectrum should contain info properties with nucleus information");let{info:i,id:o}=s;if(L(s)){let a=Pt(s.ranges);n.push({id:o,info:i,ranges:a})}else{let a=Pt(s.zones);n.push({id:o,info:i,zones:a})}}return n}function Pa(t){for(let e of t){if(!e.id)throw new Error("A range/zone has not an ID");for(let n of e.signals||[])if(!n.id)throw new Error("A signal has not an ID")}}function Pt(t){for(let e of t){e.id||(e.id=Fe());for(let n of e.signals||[])n.id||(n.id=Fe())}return Pa(t),t}import{buildCorrelationData as Na}from"nmr-correlation";function we(t=[]){let e=JSON.parse(JSON.stringify(t)),n=[];for(let s of e){let{id:i,info:o}=s;if(L(s)){let 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n=Ra(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 Ee=Ma;function Ra(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 G0(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,f=t.molecule;if(!f)throw new Error("It is needed a molecule to assign");f.addImplicitHydrogens(),Aa(f);let p=Ie(t.spectra),{targets:d,correlations:h}=Te(p,g),{assignmentOrder:D}=Ee(h,s);return await Re({restrictionByCS:{tolerance:C,useChemicalShiftScore:c,chemicalShiftRestriction:u},spectra:p,molecule:f,timeout:l,minScore:i,maxSolutions:o,assignmentOrder:D,nbAllowedUnAssigned:a,correlations:h,targets:d,predictionOptions:r,predictions:m})}import{isAnyArray as Fa}from"is-any-array";import E from"numeral";function ze(t){let e=W[t];if(!e)throw new Error(`multiplicity pattern ${t} is not supported`);return yt[e]}function jt(t,e){let n=t.js,s="";if(n&&n.length>0)for(let i of n){let{multiplicity:o=""}=i;s+=e?.acsFormat?ze(o):o}else t.delta?s="":s="m";return s}var Ia={h:{nucleus:"1H",deltaFormat:"0.00",couplingFormat:"0.0",observedFrequency:400},c:{nucleus:"13C",deltaFormat:"0.0",couplingFormat:"0.0",observedFrequency:100},f:{nucleus:"19F",deltaFormat:"0.00",couplingFormat:"0.0",observedFrequency:400}};function r9(t,e={}){e.nucleus||(e.nucleus="1H");let n=e.nucleus.toLowerCase().replace(/[0-9]/g,"");e={...Ia[n],ascending:!1,format:"IMJA",...e},t=JSON.parse(JSON.stringify(t)),e.ascending===!0&&t.sort((o,a)=>{let l=Math.min(o.from,o.to),r=Math.min(a.from,a.to);return l-r});let i=wa(t,e);return i.length>0&&(i+="."),i}function wa(t,e){let n=ka(e);n.length===0&&(n="\u03B4 ");let s=[];for(let i of t)Xe(i.kind,e.filter)||Ta(i,s,e);return s.length>0?n+s.join(", "):""}function ka(t){let e=[],n=`${Xa(t.nucleus)} NMR`;return t.solvent&&e.push(qa(t.solvent)),t.observedFrequency&&e.push(`${E(t.observedFrequency*1).format("0")} MHz`),e.length>0?n+=` (${e.join(", ")}): \u03B4 `:n+=": \u03B4 ",n}function Ta(t,e,n){let s="",i=[],o=[t.from,t.to];if(t.signals&&(t.signals=t.signals.filter(a=>!Xe(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=E(Math.max(...o)),r=E(Math.min(...o));if(s+=`${r.format(n.deltaFormat)}-${l.format(n.deltaFormat)}`,s+=` 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s=St(t,{acsFormat:!0,tolerance:.05,ignoreDiaIDs:!0});n=jt(s)}n.length>0&&e.push(n)}function Nt(t,e,n,s){for(let i of s.format)switch(i.toUpperCase()){case"I":Ea(t,n,s);break;case"M":za(e,n);break;case"A":Ya(e,n);break;case"J":La(e,n,s);break;default:throw new Error(`Unknow format letter: ${i}`)}}function qa(t){return t.replace(/(?<num>[0-9]+)/g,"<sub>$<num></sub>")}function Xa(t){return t.replace(/(?<num>[0-9]+)/g,"<sup>$<num></sup>")}function Ba(t){return t.length>0&&!/ $/.exec(t)&&!/\($/.exec(t)&&(t+=", "),t}function Wa(t){return t=t.replace(/(?<num>[0-9]+)/g,"<sub>$<num></sub>"),t=t.replace(/"(?<i>[^"]*)"/g,"<i>$<i></i>"),t}function La(t,e,n){if(Fa(t.js)&&t.js.length>0){t.js.sort((i,o)=>o.coupling-i.coupling);let s=[];for(let i of t.js)i.coupling!==void 0&&s.push(E(i.coupling).format(n.couplingFormat));s.length>0&&e.push(`<i>J</i> = ${s.join(", ")} Hz`)}}function Ya(t,e){t.assignment&&e.push(Wa(t.assignment))}function Xe(t="",e=!0){return t=t.toLowerCase(),!!(e&&(t==="impurity"||t==="solvent"))}import{xSequentialFill as Cl}from"ml-spectra-processing";import{SpectrumGenerator as ul}from"spectrum-generator";function G(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}=_a(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 _a(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=mt.indexOf(r);for(let c=0;c<C;c++)n++,g.push({coupling:m,atoms:[n]}),s.push(Ja(m,[n],e));o.push(...g)}else o.push(a);return o},[]),tempSignals:s}}function Ja(t,e,n){return{delta:1e5,atoms:e,js:[{coupling:t,atoms:n}]}}import{xSequentialFill as rl,xRescale as ml,xIsMonotonic as gl}from"ml-spectra-processing";import{Matrix as Va}from"ml-matrix";import{Matrix as rn}from"ml-matrix";import Za from"ml-simple-clustering";function Y(t){let{couplingConstants:e,connectivity:n}=t,s=rn.checkMatrix(e),i=n?rn.checkMatrix(n):Ua(s),{levels:o=new Array(i.rows).fill(2),clusters:a=Za(i.to2DArray(),{out:"indexes"})}=t;return{...t,levels:o,clusters:a,connectivity:i,couplingConstants:s}}function Ua(t){let e=rn.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 $a(t){for(let e of t){if(!e.js)throw new Error("there is not js");if(!e.atoms)throw new Error("there is not atoms");for(let n of e.js)if(!n.atoms)throw new Error("there is not atoms")}}function _(t){$a(t);let e=t.length,n=new Array(e),s=Va.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 Y({couplingConstants:s,chemicalShifts:n})}import{generateSpectrum as sl}from"spectrum-generator";import Qa from"binary-search";import{Matrix as tl,EVD as nl}from"ml-matrix";import{SparseMatrix as q}from"ml-sparse-matrix";import{SparseMatrix as Ga}from"ml-sparse-matrix";function Be(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=mn(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=mn(s,-1,t,t),a=i.clone().add(o).mul(.5),l=o.clone().mul(-1).add(i).mul(-.5),r=mn(n,0,t,t);return{x:a,y:l,z:r,m:o,p:i}}function mn(t,e,n,s){let i=new Ga(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 Ka=Be(2);function gt(t){return t===2?Ka:Be(t)}var Mt=.01;function J(t,e={}){let{lineWidth:n=1,maxClusterSize:s=8,frequency:i=400}=e,o=Y(t),a=o.chemicalShifts.slice();for(let m=0;m<a.length;m++)a[m]=a[m]*i;let l=o.levels,r=[];for(let m of o.clusters){let g=m.map(d=>d<0?-d-1:d),C=1,c=0,u=[],f=[];if(m.length>s){let d=0;for(;m[d++]<0;);d=m[d-1],u.push(-a[d]);for(let h=0;h<m.length;h++)if(m[h]<0){let D=o.couplingConstants.get(d,g[h])/2,O=u.length;for(let H=0;H<O;H++)u.push(u[H]+D),u[H]-=D}u.sort((h,D)=>h-D),c=u.length,C=1;for(let h=0;h<c;h++)f.push(1)}else{let d=el(a,o.couplingConstants,l,o.connectivity,g),h=d.rows,D=new nl(d),O=D.eigenvectorMatrix,H=D.realEigenvalues,x=new q(h,h),P=m.length;C=0;for(let j=0;j<P;j++){let R=gt(l[g[j]]),A=1;for(let k=0;k<j;k++)A*=l[g[k]];let M=q.eye(A);A=1;for(let k=j+1;k<P;k++)A*=l[g[k]];let F=q.eye(A),w=M.kroneckerProduct(R.m).kroneckerProduct(F);m[j]>=0?(x.add(w.mul(m[j]+1)),C++):x.add(w.mul(m[j]))}let y=tl.zeros(h,h);x.forEachNonZero((j,R,A)=>{if(A>0)for(let M=0;M<O.columns;M++){let F=O.get(R,M);F!==0&&y.set(j,M,y.get(j,M)+F)}return A});let S=y.clone();x.forEachNonZero((j,R,A)=>{if(A<0)for(let M=0;M<O.columns;M++){let F=O.get(R,M);F!==0&&S.set(j,M,S.get(j,M)+F)}return A});let b=O.transpose();y=b.mmul(y);let v=new q(y.to2DArray(),{threshold:Mt});We(v,Mt),S=b.mmul(S);let N=new q(S.to2DArray(),{threshold:Mt});N.forEachNonZero((j,R,A)=>A),We(N,Mt),N.forEachNonZero((j,R,A)=>{let M=y.get(j,R);M=Math.min(Math.abs(M),Math.abs(A)),M*=M,c+=M;let F=H[j]-H[R],w=Qa(u,F,(k,X)=>k-X);w<0?(u.splice(-1-w,0,F),f.splice(-1-w,0,M)):f[w]+=M})}let p=u.length;if(p>0){C/=c;let d=n/64,h=u[0],D=f[0],O=1;for(let H=1;H<p;H++)Math.abs(u[H]-h/O)<d?(D+=f[H],h+=u[H],O++):(r.push({x:-h/O/i,y:D*C}),h=u[H],D=f[H],O=1);r.push({x:-h/O/i,y:D*C})}}return r.filter(m=>m.x<1e3)}function We(t,e){t.forEachNonZero((n,s,i)=>Math.abs(i)<=e?0:i)}function el(t,e,n,s,i){let o=1;for(let l of i)o*=n[l];let a=new q(o,o);for(let l=0;l<i.length;l++){let r=i[l],m=gt(n[r]),g=1;for(let p=0;p<l;p++)g*=n[i[p]];let C=q.eye(g);g=1;for(let p=l+1;p<i.length;p++)g*=n[i[p]];let c=q.eye(g),u=t[r],f=C.kroneckerProduct(m.z).kroneckerProduct(c);a.add(f.mul(u));for(let p=0;p<i.length;p++){let d=i[p];if(s.get(r,d)===1){let 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g=_(t);g.clusters=Z(g,{frequency:n,maxClusterSize:m});let C=Le(g,{frequency:n,from:i,to:o,nbPoints:l,lineWidth:a,maxClusterSize:m,shape:s});return r&&gl(C.y)===0&&(C.y=ml(C.y,{max:r})),C}function _e(t,e={}){let n=G(t);return Rt(n,e)}function pl(t){for(let e of t)if(!e.signals)throw new Error("range has not signals")}var fl=(t="")=>{switch(t.toUpperCase()){case"13C":return{from:-5,to:206};default:return{from:-.5,to:10.5}}};function J9(t,e={}){pl(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}=hl(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:f=""}=C;if(f==="m"&&u.length<1){let{from:d,to:h}=C;u.push({delta:(d+h)/2,multiplicity:"m"})}let p=new Float64Array(i);for(let d of u){let{multiplicity:h}=d,D=h==="m"||h==="b"||h==="br 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Xl(t,e){let{frequency:n=400,experiment:s}=e,{signals:i,nucleus:o}=t,a=ms(o,n),{x:l,y:r}=Rt(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 ms(t,e){return typeof t=="string"?Cn(t,{nucleus:"1H",frequency:e}):t[0]===t[1]?`${e},${e}`:`${e},${Cn(t[1],{nucleus:t[0],frequency:e})}`}var Ft=[];for(let{label:t,value:e,names:n}of z)Ft.push(t,e,...n);Ft=Ft.sort((t,e)=>e.length-t.length);function It(t){if(/^\s*$/.exec(t))return[];let e=new RegExp(Ft.join("|"),"g"),n=t.match(e);return n?n.map(s=>s.trim()):[t]}function wt(t){let e=/ *(?<before>[^(]*?) *\( *(?<inside>.*?) *\) *(?<after>.*?) */.exec(t);return e?e.groups:{before:t,inside:"",after:""}}function kt(t,e={}){let{nucleus:n="1h",frequency:s=400}=e,i=wt(t);if(!i.before)return;let 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").replace(/[;:]/g,",").replace(/\}/g,")").replace(/\{/g,"(").replace(/[\u2011\u2012\u2013\u2014\u2015\u2212]/g,"-")};return Ll(e),Bl(e),e}function Bl(t){for(let e of t.parts)if(e.toLowerCase().includes("nmr"))Wl(t,e);else{let{frequency:n,nucleus:s}=t.experiment,i=kt(e,{frequency:n,nucleus:s});i&&t.ranges.push(i)}}function Wl(t,e){let n=wt(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 Ll(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*$/,"$1")).filter(n=>n);t.parts=e}import{gyromagneticRatio as cs}from"gyromagnetic-ratio";var gs={proton:"1H",hydrogen:"H",helium:"He",lithium:"Li",carbon:"C",nitrogen:"N",oxigen:"O",fluorine:"F",sodium:"Na",aluminum:"Al",silicon:"Si",phosphorus:"P",iron:"Fe",copper:"Cu",zinc:"Zn",xenon:"Xe"};function A1(t){if(cs[t])return t;let e=t.replace(/\D/g,""),n=t.replace(/\d*\W*/g,"").toLowerCase(),s=n.length>1?gs[n]:n.toUpperCase(),i=`${e}${s}`;return cs[i]?i:t}import{SVD as Yl,Matrix as _l}from"ml-matrix";function Cs(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 Yl(o),l=new Float64Array(s);for(let g=0;g<s;g++)l[g]=t[g+i];let r=a.solve(_l.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 Jl,Matrix as Zl}from"ml-matrix";function us(t,e){let{nbCoefficients:n,nbInputs:s,nbPoints:i}=e;if(s>t.length-n-i)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=t.length-i-2,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 Jl(a),r=new Float64Array(s);for(let C=0;C<s;C++)r[C]=t[o-C+1];let m=l.solve(Zl.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 Ul,optimizePeaks as Vl,joinBroadPeaks as $l,setShape as Gl}from"ml-gsd";import{xyExtract as Kl,xNoiseSanPlot as Ql,xAbsoluteMedian as tr}from"ml-spectra-processing";function Tt(t,e){return ht(t,{...e,convertTo:"hz"})}function fs(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:f={kind:"gaussian"},optimization:p={kind:"lm"},broadWidth:d=.25,sgOptions:h={},direction:D="positive"}=e,O=1/i/(t.x[1]-t.x[0]),H=Math.max(Math.round(O/2),5),{windowSize:x=H-H%2+1,polynomial:P=3}=h;if(!x)throw new fn({windowSize:x,ws:H,pointsPerHz:O,frequency:i,x:t.x.slice(0,2),sgOptions:h,autoWindowSizeFormula:"ws - (ws % 2) + 1",pointsPerHzFormula:"1 / frequency / (x[1] - x[0])"});if(t.x.length<x)return[];n!==void 0&&s!==void 0&&(t=Kl(t,{zones:[{from:n,to:s}]}));let y=nr(t.y,{noiseLevel:o,useSanPlot:m,thresholdFactor:a}),S={shape:f,frequency:i,broadWidth:d,optimize:C,factorLimits:c,maxCriteria:!0,sgOptions:{windowSize:x,polynomial:P},minMaxRatio:l,broadRatio:r,noiseLevel:y.positive,smoothY:g,optimization:p,realTopDetection:u};switch(D){case"positive":return pn(t,S);case"negative":return ps(t,y,S);case"both":return[...pn(t,S),...ps(t,y,S)];default:throw Error(`Unknown distribution ${D}`)}}function ps(t,e,n){return n.noiseLevel=e.negative,n.maxCriteria=!1,pn(t,n)}function pn(t,e){let{shape:n,frequency:s,broadWidth:i,optimize:o,maxCriteria:a,factorLimits:l,sgOptions:r,minMaxRatio:m,broadRatio:g,noiseLevel:C,smoothY:c,optimization:u,realTopDetection:f}=e,p=Ul(t,{sgOptions:r,maxCriteria:a,minMaxRatio:m,noiseLevel:C,smoothY:c,realTopDetection:f}),d=Gl(p,{output:p,shape:n}),h=i?$l(d,{broadRatio:g,broadWidth:i,shape:n,optimization:u}).map(un):d.map(un);return Tt(o?Vl(t,h,{shape:n,factorLimits:l,optimization:u}).map(un):h,{frequency:s})}function nr(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?Ql(t,{factorStd:i}):o(tr(t)*i)}function un(t){let{id:e,shape:n,x:s,y:i,width:o}=t;return{id:e,x:s,y:i,width:o,shape:n}}var fn=class extends Error{constructor(n){super("windowSize must be an odd integer >= 5, check data property of this error for contextual information");this.data=n}};import{v4 as xs}from"@lukeed/uuid";import{xyIntegration as pr}from"ml-spectra-processing";import{v4 as er}from"@lukeed/uuid";function ds(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=er(),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 Et=["s","d","t","q","quint","h","sept","o","n"],sr=1.5,ir=2.5,or=1,Ds={jAxis:"x",intensity:"intensity"};function ar(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 zt={compilePattern:(t,e={})=>{let{jAxisKey:n=Ds}=e,s=Cr(t,{maxError:ir,iteration:1,jAxisKey:n});if(s.multiplicity="m",s.asymmetric=!0,ar(s),s.symRank>=.95&&s.peaksComp.length<32){s.asymmetric=!1;let i,o,a,l=1,r=[];for(let m=0;m<9;m++){let g=ur(s,m),C=!1;if(g.length===1&&m===0)C=!0;else if(g.length<=1)continue;let c=cr(g);o=Math.pow(2,m);let u=null,f=1;for(;!C&&(u=gr(c,o))!==null&&f<400;){let p=new Array(u.length);l=1;for(let O=0;O<u.length;O++){p[O]=new Array(u[O]);for(let H=0;H<u[O];H++)p[O][H]=l++}r=[];let d=1;r.push(g[1].x-g[0].x),i=g[0].x,p[0].splice(0,1),p[1].splice(0,1),l=1;let h=2;for(a=Math.pow(2,m)-1;r.length<m&&h<a&&l<g.length;){for(f+=1,d++;l<g.length&&p[l].length===0;)l++;if(l<g.length){r.push(g[l].x-g[0].x),p[l].splice(0,1),h++;for(let O=2;O<=d;O++){let H=0;for(let x=0;x<O;x++)H+=r[x];for(let x=1;x<p.length;x++)if(Math.abs(g[x].x-(i+H))<.25){p[x].splice(0,1),h++;break}}}}let D=mr(r);C=!0;for(let O=0;O<D.length;O++)D[O].intensity!==u[O]&&(C=!1)}C&&lr(s,r)}}for(let i of s.peaksComp)i.x/=s.observe,i.width*=s.observe;return s}};function lr(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=rr(t,e),t.pattern=t.multiplicity}function rr(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:Et[i]}),s+=Et[i],i=1);let a=e.length-1;o.push({coupling:Math.abs(e[a]),multiplicity:Et[i]}),s+=Et[i],t.nmrJs=o}else s="s",Math.abs(t.startX-t.stopX)*t.observe>16&&(s="br s");return s}function mr(t){let n=[{x:0,intensity:Math.pow(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 gr(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 cr(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 Cr(t,e){let{maxError:n,iteration:s,jAxisKey:i=Ds}=e,o=dn(t,n,s,i);if(!o.peaksComp)throw new Error("internal peaksComp was not created");let a=o.peaksComp,l=o.mask,r=t.delta;t.delta=(t.peaks[0].x+t.peaks[t.peaks.length-1].x)/2;let m=dn(t,n,s,i);if(!m.peaksComp)throw new Error("internal peaksComp was not created");return m.peaksComp.length>a.length?m:(t.delta=r,t.peaksComp=a,t.mask=l,o)}function dn(t,e,n,s){let{jAxis:i,intensity:o}=s,a=JSON.parse(JSON.stringify(t)),l,r,m,g,C,c=new Array(a.peaks.length);for(let y=0;y<c.length;y++){let S=a.peaks[y];c[y]={x:S[i]*a.observe,intensity:S[o],width:S.width/a.observe}}for(let y=c.length-2;y>=0;y--)Math.abs(c[y].x-c[y+1].x)<.25&&(c[y].x=c[y].x*c[y].intensity+c[y+1].x*c[y+1].intensity,c[y].intensity=c[y].intensity+c[y+1].intensity,c[y].x/=c[y].intensity,c[y].intensity/=2,c[y].width+=c[y+1].width,c.splice(y+1,1));a.peaksComp=c;let u=c.length,f=new Array(u);a.mask=f;let p=0,d=c.length-1,h=a.delta*a.observe,D=[(c[0].x+c[u-1].x)/2,1];e=ys(Math.abs(h-D[0]));let O=0;for(let y=0;y<u;y++)f[y]=!0,O+=c[y].intensity;for(;p<=d;){if(f[p]=!0,f[d]=!0,p===d)u>2&&Math.abs(c[p].x-h)>e&&(f[p]=!1);else if(l=Math.max(c[p].intensity,c[d].intensity),r=Math.min(c[p].intensity,c[d].intensity),g=l/r,g>sr)c[p].intensity===r?(f[p]=!1,d++):(f[d]=!1,p--);else{let y=Math.abs(c[p].x-h),S=Math.abs(c[d].x-h);Math.abs(y-S)<e?(m=Math.min(c[p].intensity,c[d].intensity),C=Math.min(c[p].width,c[d].width),c[p].intensity=m,c[d].intensity=m,c[p].width=C,c[d].width=C,D=[D[0]+(c[d].x+c[p].x)/2,D[1]+1]):Math.max(y,S)===S?(f[d]=!1,p--):(f[p]=!1,d++)}if(p++,d--,n===1&&(h=hs(c,f),isNaN(h)))return a.symRank=0,a;e=ys(Math.abs(h-D[0]/D[1]))}for(let y=u-1;y>=0;y--)f[y]===!1&&c.splice(y,1);if(h=hs(c),isNaN(h))return a.symRank=0,a;a.delta=h/a.observe;let H=0,x=0;if(c.length>1){for(let y=Math.ceil(c.length/2)-1;y>=0;y--)H+=(3+Math.min(Math.abs(c[y].x-h),Math.abs(c[c.length-1-y].x-h)))/(3+Math.max(Math.abs(c[y].x-h),Math.abs(c[c.length-1-y].x-h)))*c[y].intensity,x+=c[y].intensity;H/=x}else c.length===1&&(H=1);let P=0;for(let y of c)P+=y.intensity;if(H-=(O-P)/O*.12,H>.8&&H<.97&&n<2)return dn(a,or,2,s);if(c.length>1){let y;for(let S=Math.ceil(c.length/2)-1;S>=0;S--)y=(c[S].x-c[c.length-1-S].x)/2,c[S].x=h+y,c[c.length-1-S].x=h-y}return a.symRank=H,a}function ys(t){let e=t*2.5;return e<.75&&(e=.75),e>3&&(e=3),e}function ur(t,e){let n=JSON.parse(JSON.stringify(t.peaksComp)),s=0,i=0;for(let a of n)s+=a.intensity;s=Math.pow(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=Math.pow(2,e)/i;for(let a=n.length-1;a>=0;a--)n[a].intensity*=i;return n}function hs(t,e=[]){let n=0,s=0,i;if(e.length>0)for(let o=0;o<t.length;o++)e[o]&&(i=Hs(t[o]),n+=i,s+=i*t[o].x);else for(let o of t)i=Hs(o),n+=i,s+=i*o.x;return s/n}function Hs(t){return Math.abs(t.intensity*t.width*1.57)}function fr(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 Os=(t,e,n)=>({id:xs(),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 bs(t,e,n={}){let{integrationSum:s=100,joinOverlapRanges:i=!0,clean:o=.4,compile:a=!0,integralType:l="sum",frequency:r=400,frequencyCluster:m=16,keepPeaks:g=!1,nucleus:C="1H"}=n,c={integrationSum:s,integralType:l,frequencyCluster:m,frequency:r,nucleus:C};if(e.length===0)return[];t.x[0]>t.x[1]&&(t.x=t.x.reverse(),t.y=t.y.reverse());let u=pt(t,e,c);if(o)for(let p=0;p<u.length;p++)Math.abs(u[p].integralData.value)<o&&u.splice(p,1);if(a){let p,d;for(let h=0;h<u.length;h++){u[h]=zt.compilePattern(u[h]);let D=u[h];if(D.maskPattern&&D.multiplicity!=="m"&&D.multiplicity!==""){fr(D),p=0,d=0;let O=[];for(let H=D.maskPattern.length-1;H>=0;H--)if(d+=yn(D.peaks[H],r),!D.maskPattern[H]){let x=D.peaks.splice(H,1)[0];O.push({x:x.x,y:x.intensity,width:x.width}),D.mask.splice(H,1),D.mask2.splice(H,1),D.maskPattern.splice(H,1),D.nbPeaks--,p+=yn(x,r)}if(O.length>0){p=p*D.integralData.value/d,D.integralData.value-=p;let H=[];for(let P=O.length-1;P>=0;P--)H.push(O[P]);c.integrationSum=Math.abs(p);let x=pt(t,H,c);for(let P of x)u.push(P)}}}vs(u,s)}if(u.sort((p,d)=>d.delta-p.delta),o)for(let p=u.length-1;p>=0;p--)Math.abs(u[p].integralData.value)<o&&u.splice(p,1);let f=[];for(let p=0;p<u.length;p++){let d=u[p],h={id:xs(),from:d.integralData.from,to:d.integralData.to,integration:d.integralData.value},D={delta:d.delta,kind:d.kind||"signal",multiplicity:d.multiplicity};g&&(D.peaks=d.peaks.map(O=>{let H={y:O.intensity,...O};return delete H.intensity,H})),d.nmrJs&&(D.js=d.nmrJs),h.signals=[D],f[p]=h}return i&&(f=ds(f)),f}function pt(t,e,n={}){let{frequencyCluster:s=16,integrationSum:i=100,integralType:o="sum",frequency:a=400,nucleus:l="1H"}=n,r=Os(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=Os(u,a,l),u.kind&&(r.kind=u.kind),g.push(r);else{let f=u.x+u.width/a;r.stopX=Math.max(r.stopX,f),r.startX=Math.min(r.startX,f),r.nbPeaks++,r.peaks.push({x:u.x,intensity:u.y,width:u.width}),r.integralData.from=Math.min(r.integralData.from,u.x-u.width*3/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 f=u.integralData,p=0,d=0;for(let h of m){let D=yn(h,a);p+=h.x*D,d+=D}u.delta=p/d,o==="sum"?f.value=pr(t,{from:f.from,to:f.to}):f.value=d}return i>0&&vs(g,i),g}function yn(t,e){return Math.abs(t.intensity*t.width/e*1.57)}function vs(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 rf(t,e){let n=fs(t,e.peakPicking);return n=Kn(n,e.impurities),bs(t,n,e.ranges)}import{optimizePeaks as dr}from"ml-gsd";function pf(t,e,n){let{frequency:s}=n,i=Ht(e,{frequency:s}),o=dr(t,i,n);return Tt(o,{frequency:s,output:o})}import{v4 as yr}from"@lukeed/uuid";function qt(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:yr(),x:{from:s[0],to:s[1]},y:{from:i[0],to:i[1]},signals:[n]})}return e}function Df(t,e){let n=Ss(t,e);return qt(n)}import{v4 as Fr}from"@lukeed/uuid";import{isAnyArray as Ir}from"is-any-array";import*as Wt from"ml-matrix-convolution";import*as ws from"ml-matrix-peaks-finder";import wr from"ml-simple-clustering";import{v4 as hr}from"@lukeed/uuid";var{parse:Hr,stringify:Dr}=JSON;function Xt(t,e={}){let{output:n=Hr(Dr(t))}=e;for(let s of n)"id"in s||(s.id=hr());return n}import{levenbergMarquardt as Or}from"ml-levenberg-marquardt";import{Gaussian2D as xr}from"ml-peak-shape-generator";var Bt=[-1,-1,-1,0,0,1,1,1],hn=[-1,0,1,-1,1,-1,0,1],br=[-2,-2,-2,-2,-2,-1,-1,0,0,1,1,2,2,2,2,2],vr=[-2,-1,0,1,2,-2,2,-2,2,-2,2,-2,-1,0,1,2];function js(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:f}=Ps(s,{xIndex:g,yIndex:C,nCols:n,shell:1});c=f?u:Ps(s,{xIndex:g,yIndex:C,nCols:n,shell:2}).index;let p=Sr(i,{nCols:n,index:c,minY:l,maxY:r,minX:o,maxX:a});t[m]=Object.assign(t[m],p)}return t}function Ps(t,e){let{xIndex:n,yIndex:s,shell:i,nCols:o}=e,a=n+s*o,[l,r]=i>1?[br,vr]:[Bt,hn],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 f=0;f<hn.length;f++){let p=C+Bt[f],d=c+hn[f];if(t[p+d*o]>t[u]){m=!1;break}}m&&(a=u)}}return{index:a,isMax:m}}function Sr(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,f=1,p=Number.MIN_SAFE_INTEGER,d=new Array(Bt.length+1),h=new Array(Bt.length+1);for(let S=-1,b=0;S<2;S++)for(let v=-1;v<2;v++,h[b]=b++){let N=t[C+v+(c+S)*n];p<N&&(p=N),d[u+v+(f+S)*3]=N}for(let S=0;S<d.length;S++)d[S]/=p;let D=[u+1,f+1,1.5,1,1],O=[u-1,f-1,-1.5,.001,.001],H=[u,f,d[u+f*3],.2,.2],x=[1e-4,1e-4,.001,.001,.001],P=Pr(m,g,3),y=Or({x:h,y:d},P,{damping:1.5,maxIterations:100,errorTolerance:1e-8,initialValues:H,gradientDifference:x,maxValues:D,minValues:O}).parameterValues;return{x:y[0]+C-1,y:y[1]+c-1,z:y[2]*p}}function Pr(t,e,n){let s=new xr;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 Ms(t={}){let{sigma:e=1.4,xLength:n=9,yLength:s=9}=t,i=-40/Ns(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]=Ns(r-o,m-a,e)*i}return l}var Ns=(t,e,n)=>{let s=-(Math.pow(t,2)+Math.pow(e,2))/2/Math.pow(n,2);return-(1/Math.PI/Math.pow(n,4))*(1+s)*Math.exp(s)};function Rs(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 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d=0;d<r+C;d++)p.push(new Float64Array(l+c));for(let d=0;d<r;d++)for(let h=0;h<l;h++)p[d+f].set(t.z[d],u);return{...t,z:p,minX:n-u*g,maxX:s+u*g,minY:i-f*m,maxY:o+f*m}}var kr=[[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 Ss(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(!Ir(o))throw new Error("observedFrequencies is mandatory");c=c===0?1:Math.abs(c);let u=t.z[0].length,f=t.z.length;f<n&&(t=Is(t,{width:n}),u=t.z[0].length,f=t.z.length);let p=new Float64Array(u*f),d=new Float64Array(u*f);for(let x=0;x<f;x++){let P=t.z[x];for(let y=0;y<u;y++){let S=x*u+y;p[S]=Math.abs(P[y]),d[S]=P[y]}}let h=C?Ms(C):kr,D=g?Wt.fft(p,h,{rows:f,cols:u}):Wt.direct(p,h,{rows:f,cols:u}),O=ws.findPeaks2DRegion(p,{originalData:d,filteredData:D,rows:f,cols:u,nStdDev:c});l&&(O=Rs(O,r));let H=Tr(Xt(O),{nRows:f,nCols:u,minX:t.minX,maxX:t.maxX,minY:t.minY,maxY:t.maxY,absoluteData:p,originalData:d,tolerances:m,nuclei:i,observedFrequencies:o,realTopDetection:s});return a&&(H=As(H)),H}function Tr(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,[f,p]=r,[d,h]=l,[D,O]=a,H=(C-g)/(s-1),x=(u-c)/(n-1);m&&(t=js(t,{nCols:n,absoluteData:i,originalData:o,minX:c,maxX:u,minY:g,maxY:C}));for(let b=t.length-1;b>=0;b--){let{x:v,y:N}=t[b];t[b].x=c+x*v,t[b].y=g+H*N,t[b].minX=c+x*t[b].minX,t[b].minY=g+H*t[b].minY,t[b].maxX=c+x*t[b].maxX,t[b].maxY=g+H*t[b].maxY}let P=[];for(let b=0;b<t.length;b++)for(let v=b;v<t.length;v++)Math.abs(t[b].x-t[v].x)*D<d&&Math.abs(t[b].y-t[v].y)*O<h?P.push(1):P.push(0);let y=wr(P),S=[];if(y)for(let b of y){let v={id:Fr(),x:{delta:0,nucleus:f,resolution:x},y:{delta:0,nucleus:p,resolution:H}},N=[],j=0;for(let R=0;R<b.length;R++)b[R]===1&&(N.push(t[R]),v.x.delta+=t[R].x*t[R].z,v.y.delta+=t[R].y*t[R].z,j+=t[R].z);v.x.delta/=j,v.y.delta/=j,v.peaks=N,S.push(v)}return S}import{v4 as Er}from"@lukeed/uuid";import zr from"ml-simple-clustering";var{parse:qr,stringify:Xr}=JSON;function Wf(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=Br(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=Xt(g),s?qt(g):g}function Br(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=zt.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=Wr(C,a);for(let u of c)r.push(u)}}}return t.sort((m,g)=>g.x.delta-m.x.delta),t}function Wr(t,e){let{observedFrequencies:n,tolerances:s,nuclei:i,dx:o,dy:a}=e,l=qr(Xr(t)),[r,m]=i,[g,C]=s,[c,u]=n,f=[];for(let h=0;h<l.length;h++)for(let D=h;D<l.length;D++)Math.abs(l[h].x-l[D].x)*c<g&&Math.abs(l[h].y-l[D].y)*u<C?f.push(1):f.push(0);let p=zr(f),d=[];if(p)for(let h of p){let D={id:Er(),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},O=[],H=[Number.MAX_VALUE,0],x=[Number.MAX_VALUE,0],P=0;for(let y=h.length-1;y>=0;y--)h[y]===1&&(D.nbPeaks++,l[y].width||(l[y].width=.02),O.push(l[y]),D.shiftX+=l[y].x*l[y].z,D.shiftY+=l[y].y*l[y].z,P+=l[y].z,l[y].minX<H[0]&&(H[0]=l[y].minX),l[y].maxX>H[1]&&(H[1]=l[y].maxX),l[y].minY<x[0]&&(x[0]=l[y].minY),l[y].maxY>x[1]&&(x[1]=l[y].maxY));D.fromTo=[{from:H[0],to:H[1]},{from:x[0],to:x[1]}],D.shiftX/=P,D.shiftY/=P,D.delta1=D.shiftY,D.peaks=O,d.push(D)}return d}import{xMultiply as Ts}from"ml-spectra-processing";function ks(t){if(!("re"in t&&"im"in t))throw new Error("imaginary (im) data should exists")}function Es(t,e){ks(t);let{acquisitionScheme:n}=e;switch(n.toLowerCase()){case"ttpi":return Yr(t);case"states":return Lr(t);default:return{re:t.re.z,im:t.im.z}}}function Lr(t){let{re:e,im:n}=t;return{re:e.z,im:n.z}}function Yr(t){let e=[],n=[],{re:{z:s},im:{z:i}}=t;for(let o=0;o<s.length;o++)e.push(o%2?s[o].slice():Ts(s[o],-1)),n.push(o%2?i[o].slice():Ts(i[o],-1));return{re:e,im:n}}import{Matrix as Bs}from"ml-matrix";import{reimFFT as _r,reimPhaseCorrection as Ws,xMultiply as Jr}from"ml-spectra-processing";function zs(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}}import{xMean as qs}from"ml-spectra-processing";function Xs(t,e){let{digitalFilterValue:n=0}=e,s=t.re.length,i=new Float64Array(t.re),o=new Float64Array(t.im),a=qs(t.re.slice(s*.75>>0,s-n)),l=qs(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 Lt(t,e){let{factor:n=2,digitalFilterValue:s=0}=e,i=e.nbPoints||2**Math.round(Math.log2(t.re.length*n)),o;s>0?o=Math.floor(s):o=0;let{re:a,im:l}=t,r=new Float64Array(i),m=new Float64Array(i),g=Math.min(i,a.length);return r.set(a.slice(0,g-o)),m.set(l.slice(0,g-o)),o>0&&o<i&&(r.set(a.slice(a.length-o),i-o),m.set(l.slice(a.length-o),i-o)),{re:r,im:m}}function Yt(t,e={}){let{re:n,im:s}=t,i=n.length,o=n[0].length,{reverse:a,zeroFilling:l,digitalFilterValue:r=0}=e,{factor:m=2}=l||{},g=l?.nbPoints||2**Math.round(Math.log2(o*m)),C=new Bs(i,g),c=new Bs(i,g),{apodization:u,phaseCorrection:f={}}=e,{ph0:p,ph1:d,mode:h="no"}=f;for(let D=0;D<i;D++){let O=zs({re:n[D],im:a?Jr(s[D],-1):s[D]},{digitalFilterValue:r});if(Object.assign(O,Xs(O,{digitalFilterValue:r})),u){let{re:x,im:P}=U(O,u);Object.assign(O,{re:x,im:P})}Object.assign(O,Lt(O,{digitalFilterValue:r,nbPoints:g})),Object.assign(O,_r(O,{applyZeroShift:!0}));let H=(r-Math.round(r))*Math.PI*2;H>0&&Object.assign(O,Ws(O,0,-H)),h==="pk"&&p!==void 0&&d!==void 0&&Object.assign(O,Ws(O,p*Math.PI/180,d*Math.PI/180)),C.setRow(D,O.re),c.setRow(D,O.im)}return{re:C,im:c}}import{Matrix as Q}from"ml-matrix";import{reimAbsolute as Zr,reimFFT as Ur,reimPhaseCorrection as Vr,xMultiply as $r}from"ml-spectra-processing";function _t(t,e){let n={re:Q.checkMatrix(t.re),im:Q.checkMatrix(t.im)},s=n.re.rows,i=n.re.columns,{zeroFilling:o,acquisitionScheme:a,reverse:l}=e,{factor:r=2}=o||{},m=o?.nbPoints||2**Math.round(Math.log2(s*r)),g={...e,zeroFilling:{...o,nbPoints:m}},C={};if(a==="notPhaseSensitive"){let c=new Q(m,i),u=new Q(m,i);for(let f=0;f<i;f++){let p={re:n.re.getColumn(f),im:l||a==="notPhaseSensitive"?$r(n.im.getColumn(f),-1):n.im.getColumn(f)},{re:d,im:h}=Ls(p,g);c.setColumn(f,d),u.setColumn(f,h)}C.rr=c,C.ir=u}else for(let c in n){let u=new Q(m,i),f=new Q(m,i);for(let p=0;p<i;p++){let d=Gr(n[c],{acquisitionScheme:a,index:p,reverse:l}),{re:h,im:D}=Ls(d,g);u.setColumn(p,h),f.setColumn(p,D)}c==="re"?(C.rr=u,C.ir=f):(C.ri=u,C.ii=f)}return C}function Ls(t,e){let{acquisitionScheme:n,apodization:s,zeroFilling:i={},phaseCorrection:o={}}=e,{re:a,im:l}=U(t,s),{nbPoints:r=0}=i,m=Ur(Lt({re:a,im:l},{nbPoints:r}),{applyZeroShift:!["SEQ","TPPI"].some(u=>n===u)});e.phaseCorrection?.mode==="mc"&&Object.assign(m,{re:Zr(m),im:new Float64Array(r)});let{mode:g,ph0:C,ph1:c}=o;return g==="pk"&&C!==void 0&&c!==void 0&&Object.assign(m,Vr(m,C*Math.PI/180,c*Math.PI/180)),m}function Gr(t,e){let{acquisitionScheme:n,index:s}=e,i=e.reverse||n==="notPhaseSensitive",o=t.rows/2,a=new Float64Array(o),l=new Float64Array(o);switch(n?.toLocaleLowerCase()){case"seq":case"tppi":return{re:t.getColumn(s),im:new Float64Array(t.rows)};default:if(i)for(let r=0;r<o;r++)a[r]=t.get(2*r,s),l[r]=-t.get(2*r+1,s);else for(let r=0;r<o;r++)a[r]=t.get(2*r,s),l[r]=t.get(2*r+1,s)}if(n==="states-ttpi")for(let r=0;r<o;r+=2)a[r]*=-1,l[r]*=-1;return{re:a,im:l}}function Jt(t){let e=[],n=[];for(let s=0;s<t.baseFrequency.length;s++){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 Zs}from"linear-sum-assignment";import{Matrix as im}from"ml-matrix";import{gaussianFct as om}from"ml-peak-shape-generator";import{xFindClosestIndex as _s,xMaxValue as am}from"ml-spectra-processing";var{stringify:em,parse:sm}=JSON;function Zt(t){return sm(em(t))}function Us(t,e,n={}){let s=Zt(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:lm(l);r.sort((b,v)=>b.x-v.x);let m=_s(i,r[r.length-1].x+a),g=_s(i,r[0].x-a),C=s.filter((b,v)=>v>=g&&v<=m),c=[],u=[],f=[];for(let b of C){let{peaks:v,delta:N}=Js(b,l,r),j=rm(v,C),R=0,A=0,M=0;for(let F=0;F<j.length;F++)A+=Math.abs(v[F].y-j[F].y),R+=Math.abs(v[F].x-j[F].x);j.length===0?(R=Number.MAX_SAFE_INTEGER,A=Number.MAX_SAFE_INTEGER,M=Number.MAX_SAFE_INTEGER):M=om(Math.abs(l.delta-N),.5),c.push(A),u.push(R),f.push(M)}let[p,d,h]=[c,u,f].map(b=>{let v=am(b);return v===0?1:v}),D=-1,O=Number.MAX_SAFE_INTEGER,H=[];for(let b=0;b<u.length;b++){let v=(c[b]/p+u[b]/d+1-f[b]/h)/3;H.push(v),O>v&&(D=b,O=v)}if(O<0||D<0)return new Error("There is not a correct match with the pattern"),s;let{peaks:x}=Js(C[D],l,r),P=Vs(x,C),{rowAssignments:y,gain:S}=Zs(P,{maximaze:!1});if(S<0)return new Error("The gain is below to zero"),s;if(o)for(let b of y)s[b+g].kind="solvent";else{y.sort((b,v)=>v-b);for(let b of y)s.splice(b+g,1)}}return s}function lm(t,e={}){let n=G([t]),s=_(n),{frequency:i=400,maxClusterSize:o=8}=e;return s.clusters=Z(s,{frequency:i,maxClusterSize:o}),J(s).filter(l=>l.x<1e3)}function Js(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 rm(t,e){let n=Vs(t,e),{rowAssignments:s,gain:i}=Zs(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 Vs(t,e){let n=e.length,s=t.length,i=new im(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 mm}from"@lukeed/uuid";function $d(t,e,n={}){let{frequency:s=400}=n,i=Pt(Zt(t)),o=[];for(let r of i){let m=r.id;for(let g of r.signals||[]){let C=g.id;for(let c of g.peaks||[])o.push({...c,rangeID:m,signalID:C})}}let a=Us(o,e,{markSolventPeaks:!0}),l=gm(a);for(let r of i)if(r.signals)for(let m of r.signals){if(!l.includes(m.id))continue;let g=[],C=[];for(let d of a)if(d.signalID===m.id){let{signalID:h,rangeID:D,...O}=d;d.kind==="solvent"?C.push(O):g.push(O)}let c=g.length>0?pt({x:[],y:[]},g,{integralType:"peak",frequency:s}):[];C.sort((d,h)=>d.x-h.x);let u=C[0].x,f=C[C.length-1].x,p=pt({x:[],y:[]},C,{integralType:"peak",frequencyCluster:(f-u)*s,frequency:s});r.signals=[...$s(c),...$s(p),...r.signals.filter(d=>d.id!==m.id)]}return i}function gm(t){let e=new Set;for(let n of t)n.kind==="solvent"&&e.add(n.signalID);return Array.from(e)}function $s(t){let e=[];for(let n of t){let s={id:mm(),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 Ut(t){return z.find(e=>{let{label:n,value:s,names:i}=e;return[n,s,...i].includes(t.replace(/\./,""))})}function Gs(t,e=[]){let n=Ut(t);return n&&!e.includes(n.label)&&!e.includes(n.value)&&!n.names.some(s=>e.includes(s))}function i5(t,e=[]){if(t===void 0||t.length===0)return!1;let n=It(t);return n.join("").length===t.length&&n.every(i=>Gs(i,e))}function l5(t){let e=Ut(t);if(!e)throw new Error(`multiplet ${t} is not supported`);let{value:n,label:s}=e;return t===s?n:s}var Dn={};I(Dn,{DOMAIN_UPDATE_RULES:()=>Cm,apply:()=>um,id:()=>Ks,isApplicable:()=>Qs,name:()=>cm,reduce:()=>pm});function Hn(t,e){let{lineBroadening:n,gaussBroadening:s,lineBroadeningCenter:i}=e,o=t.info?.digitalFilter||0,a=o>0?Math.floor(o):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 U({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 Ks="apodization",cm="Apodization",Cm={updateXDomain:!0,updateYDomain:!1};function um(t,e){if(!Qs(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===Ks);a&&(a.value={lineBroadening:n,gaussBroadening:s,lineBroadeningCenter:i})}let o=Hn(t,{lineBroadening:n,gaussBroadening:s,lineBroadeningCenter:i});t.data={...t.data,re:o.re,im:o.im}}function Qs(t){return!!(t.info.isComplex&&t.info.isFid)}function pm(t,e){return{once:!0,reduce:e}}var On={};I(On,{DOMAIN_UPDATE_RULES:()=>hm,apply:()=>Hm,id:()=>dm,isApplicable:()=>ti,name:()=>ym,reduce:()=>Dm});import{xSequentialFill as fm}from"ml-spectra-processing";function tt(t,e){let{re:n,im:s}=t,{nbCoefficients:i,nbPoints:o,nbInputs:a=n.length/2}=e,l=Math.abs(o),r=o<0?l:0;if(n.length<a+o+i/2)throw new RangeError(`nbInputs should be at least ${2*Math.ceil((n.length-o)/2-i/4)}`);let m=2*Math.ceil((a+l)/2+i/4),g=new Float64Array(2*m);for(let u=0;u<m-r;u++)g.set([n[u],s[u]],u*2+r*2);Cs(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 dm="backwardLinearPrediction",ym="Backward Linear Prediction Filter",hm={updateXDomain:!0,updateYDomain:!0};function Hm(t,e={}){if(!ti(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-l-r)}=e,{re:g,im:C}=tt({re:s,im:i},{nbCoefficients:l,nbInputs:m,nbPoints:r}),c=t.data.x;Object.assign(t.data,{re:g,im:C,x:r<0?fm({from:0,size:g.length,step:c[1]-c[0]}):c})}function ti(t){return!!(t.info.isComplex&&t.info.isFid)}function Dm(){return{once:!0,reduce:void 0}}var xn={};I(xn,{DOMAIN_UPDATE_RULES:()=>Pm,apply:()=>jm,id:()=>vm,isApplicable:()=>ni,name:()=>Sm,reduce:()=>Nm});import Om from"ml-airpls";import xm from"ml-baseline-correction-regression";import{xyEquallySpaced as bm}from"ml-spectra-processing";var vm="baselineCorrection",Sm="Baseline correction",Pm={updateXDomain:!1,updateYDomain:!1};function jm(t,e){if(!ni(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=Om(s,i,e).corrected;break;case"polynomial":{let{degree:a,zones:l}=e,r=bm({x:s,y:i},{numberOfPoints:4096,zones:l}),m=xm(r.x,r.y,{regressionOptions:a}),{regression:g}=m;o=new Float64Array(s.length);for(let C=0;C<i.length;C++)o[C]=i[C]-g.predict(s[C])}break;default:throw new Error(`baselineCorrection: algorithm unknown: ${n}`)}Object.assign(t.data,{re:o})}function ni(t){return!t.info.isFid}function Nm(t,e){return{once:!0,reduce:e}}var bn={};I(bn,{DOMAIN_UPDATE_RULES:()=>Rm,apply:()=>Am,id:()=>ei,isApplicable:()=>si,name:()=>Mm,reduce:()=>Fm});var ei="digitalFilter",Mm="Digital Filter",Rm={updateXDomain:!0,updateYDomain:!0};function Am(t,e={}){if(!si(t))throw new Error("Digital Filter is not applicable on this data");let{digitalFilterValue:n}=e;if(!n){n=t.info.digitalFilter||0;let m=t.filters.find(g=>g.name===ei);m&&(m.value={digitalFilterValue:n})}let s=new Float64Array(t.data.re),i=new 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n=0;n<t.filters.length;n++)if(t.filters[n]={...t.filters[n]},t.filters[n].flag){let{name:s,value:i}=t.filters[n];try{T[s].apply(t,i)}catch(o){t.filters[n]={...t.filters[n],error:o.message}}}Un(t)}function Zn(t,e,n={}){let{filterIndex:s,isDeleteAllow:i=!0}=n,o=Kc(),a={...e,id:o,flag:!0,isDeleteAllow:i};typeof s=="number"&&s!==-1?t.filters=[...t.filters.slice(0,s+1),a,...t.filters.slice(s+1)]:t.filters.push(a)}function eC(t,e,n){let s=t.filters.findIndex(i=>i.id===e);t.filters[s]={...t.filters[s],value:n}}export{V as DatumKind,T as Filters,oo as FiltersManager,z as MultiplicityPatterns,Ui as RangeUtilities,oC as SignalKinds,dt as SignalKindsToInclude,fn as XYAutoPeaksPickingWindowSizeError,U as apodization,Hn as apodizationFilter,Rd as carbonImpurities,Vt as checkIntegralKind,Gs as checkMultiplet,i5 as checkMultiplicity,yt as couplingACSPatterns,mt as couplingPatterns,Ut as findMultiplet,UC as get13CAssignments,XC as get1HAssignments,G0 as getAssignments,Nd as getDatabase,Cn as getFrequency,Ln as getPeakDelta,ot as getShiftX,Gt as getSpectrumErrorValue,Gn as impurities,me as isEmptyMolecule,ge as isMolfileNotEmpty,Xi as mapIntegrals,Li as mapPeaks,_i as mapRanges,to as mapZones,$d as markSolventPeaks,A1 as normalizeNucleus,Pp as optimizeSignals,SC as peakToXY,Kn as peaksFilterImpurities,te as peaksToXY,B as predict,u1 as predictSpectra,Fd as protonImpurities,xt as rangeFromSignal,r9 as rangesToACS,J9 as rangesToXY,v1 as resurrect,St as signalJoinCouplings,jt as signalMultiplicityPattern,Ze as signals2DToZ,e1 as signalsToFID,bt as signalsToRanges,Rt as signalsToXY,Le as simulate1D,Us as solventSuppression,It as splitPatterns,l5 as translateMultiplet,Bi as updateIntegralsRelativeValues,$i as updateRanges,Vi as updateRangesRelativeValues,Cs as xBackwardLinearPrediction,us as xForwardLinearPrediction,fs as xyAutoPeaksPicking,rf as xyAutoRangesPicking,pf as xyPeaksOptimization,Ss as xyzAutoSignalsPicking,Df as xyzAutoZonesPicking,vd as xyzBidimensionalFFT,Wf as xyzJResAnalyzer};
+var yo=Object.defineProperty;var w=(t,e)=>{for(var n in e)yo(t,n,{get:e[n],enumerable:!0})};export*from"gyromagnetic-ratio";var ho={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}]}},ne=ho;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:[]}];X.sort((t,e)=>t.multiplicity!==null&&e.multiplicity!==null?t.multiplicity-e.multiplicity:Number.MAX_SAFE_INTEGER);var ct=X.map(t=>t.value),Ht=X.map(t=>t.acs||t.value);var Ho=["solvent","h2o","tms"];function ee(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=ne[i];for(let a of Ho){let l=o[a];Do(t,l,{error:n,remove:s,name:a})}}return t}function Do(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 vo}from"spectrum-generator";function se(t,e){return e in t}var{parse:Oo,stringify:xo}=JSON;function Dt(t,e){let{frequency:n,convertTo:s,output:i=Oo(xo(t))}=e,o=bo(s,n);for(let a of i)if(a.width=o(a.width),se(a,"shape")){let l=a.shape;l.fwhm&&(l.fwhm=o(l.fwhm))}return i}function bo(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 Ot(t,e){return Dt(t,{...e,convertTo:"ppm"})}function ie(t,e){let{frequency:n,nbPoints:s=1024,shape:i}=e;if(!n)throw new Error("frequency is mandatory");let o=Ot(t,{frequency:n});return vo(o,{generator:{...So(o,e),nbPoints:s,shape:i}})}function So(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 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a={assignment:JSON.parse(JSON.stringify(i)),score:n/Ro(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 Ro(t,e){let n=Object.keys(e).length,s=new Set(t),i=n-s.size;return i>0?2*i:1}var re=(t,e)=>e.score-t.score;async function xt(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 le(re),nSolutions:0},u=r.length,f={};for(let D of r){let x=D.diaIDs[0],P=D.atoms[0];f[x]={...D,diaIDIndex:P,allHydrogens:D.nbAtoms}}let p=oe({restrictionByCS:{tolerance:m,useChemicalShiftScore:g,chemicalShiftRestriction:C},useIntegrationRestriction:n,predictions:f,targets:l}),d=Object.keys(p),h=Ao(u);c={solutions:new le(re),nSolutions:0};let H=Date.now();sn({nSources:u,restrictionByCS:{tolerance:m,useChemicalShiftScore:g,chemicalShiftRestriction:C},timeout:s,timeStart:H,targets:l,predictions:f,maxSolutions:a,lowerBoundScore:i,nbAllowedUnAssigned:o,possibleAssignmentMap:p,diaIDPeerPossibleAssignment:d,useIntegrationRestriction:n},0,h,c);let O=[];for(let D of c.solutions.elements){let{assignment:x,score:P}=D,y=JSON.parse(JSON.stringify(l));for(let S=0;S<x.length;S++){let b=y[x[S]];b.diaIDs||(b.diaIDs=[]),x[S]&&b.diaIDs.push(d[S])}O.push({score:P,assignment:Object.values(y)})}return O}function Ao(t,e=null){let n=new Array(t);for(let s=0;s<t;s++)n[s]=e;return n}function wo(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 Io(t){for(let e of t)if(e.integration===void 0)throw new Error("ranges has not integration property")}async function ou(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 Y(e,{predictOptions:{H:r}}),g=m.proton?.joinedSignals||[];Io(t),wo(g);let C={};for(let c of t){let{id:u=Fo()}=c;C[u]=JSON.parse(JSON.stringify(c))}return xt({restrictionByCS:s,timeout:l,minScore:i,nbAllowedUnAssigned:a,maxSolutions:o,targets:C,joinedSignals:g,useIntegrationRestriction:!0})}import{v4 as ko}from"@lukeed/uuid";function To(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 Eo(t){for(let e of t)e.integration===void 0&&(e.integration=0);return t}async function uu(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 Y(e,{predictOptions:{C:r}}),g=m.carbon?.joinedSignals||[];To(g);let C=Eo(t),c={};for(let u of C){let{id:f=ko()}=u;c[f]=JSON.parse(JSON.stringify(u))}return xt({restrictionByCS:s,timeout:l,minScore:i,nbAllowedUnAssigned:a,maxSolutions:o,targets:c,joinedSignals:g,useIntegrationRestriction:!1})}import{ensureHeterotopicChiralBonds as Ba}from"openchemlib-utils";import Fe from"ml-tree-set";import{getConnectivityMatrix as Ma}from"openchemlib-utils";import{TopicMolecule as ha}from"openchemlib-utils";import{v4 as on}from"@lukeed/uuid";import{agnes as Wo}from"ml-hclust";import{Matrix as Lo}from"ml-matrix";import{Molecule as ge}from"openchemlib/full";import{v4 as zo}from"@lukeed/uuid";var{parse:qo,stringify:Xo}=JSON;function bt(t,e={}){let n=e.output||qo(Xo(t));for(let s of n)s.id=zo();return n}var Bo={h:"1H",c:"13C"};function me(t){return Object.values(t).map(e=>Bo[e.toLowerCase()])}function Yo(t){if(!t.from||!t.to)throw new Error("options from and to are mandatory")}async function K(t,e){Yo(e);let{from:n,to:s,minLength:i=0,maxLength:o,predictions:a,joinDistance:l={H:.05,C:.5},includeDiagonal:r=!1}=e,m=_o(t,{fromLabel:n,toLabel:s,minLength:i,maxLength:o}),g=t.getGroupedDiastereotopicAtomIDs(),C=[];for(let O of g)C.push({...O,pathInfo:JSON.parse(JSON.stringify(m[O.atoms[0]]))});let c=a[s],u=a[n];if(!u||!c)throw new Error("predictions are not availaible");let f={x:u,y:c},p={x:{},y:{}};for(let O in p)for(let D of f[O].joinedSignals){if(!D.diaIDs)throw new Error("Signal has not diaIDs");p[O][D.diaIDs[0]]=D}let d={};for(let O of C){let D=O.pathInfo;if(D.paths.length<1||!p.x[D.oclID])continue;let x=D.paths;for(let P of x){if(!p.y[m[P.to].oclID])continue;let y={x:D,y:m[P.to]},S=`${y.x.oclID}-${y.y.oclID}`;if(S===`${D.oclID}-${D.oclID}`||d[S])continue;let b={id:on(),z:100},v={id:on(),x:{},y:{}};for(let N in y){let j=y[N].oclID;b[N]=p[N][j].delta,v[N].delta=p[N][j].delta,v[N].diaIDs=[j],v[N].atoms=p[N][j].atoms}v.peaks=[b],d[S]=v}}r&&Zo(d,{paths:m,signalsByDiaID:p});let h=Object.values(d),H=Uo(h,{joinDistance:l,from:n,to:s});return{nuclei:me({from:n,to:s}),joinedSignals:h,signals:Jo(h),zones:H}}function _o(t,e){let{fromLabel:n,toLabel:s,minLength:i,maxLength:o}=e,a=t.diaIDs,l=t.moleculeWithH,r=t.distanceMatrix,m=ge.getAtomicNoFromLabel(n),g=ge.getAtomicNoFromLabel(s),C=[];for(let c=0;c<l.getAllAtoms();c++){let u={oclID:a[c],paths:[]};for(let f=0;f<l.getAllAtoms();f++){if(c===f||l.getAtomicNo(f)!==g||l.getAtomicNo(c)!==m)continue;let p=r[c][f];p>=i&&p<=o&&u.paths.push({from:c,to:f})}C.push(u)}return C}function Jo(t){let e=[];for(let n of t)for(let s of n.x.atoms||[])for(let i of n.y.atoms||[]){let o=JSON.parse(JSON.stringify(n));o.x.atoms=[s],o.y.atoms=[i],e.push(o)}return bt(e)}function Zo(t,e){let{paths:n=[],signalsByDiaID:s}=e;for(let i of n){if(i.paths.length<1)continue;let o=i.oclID;if(!s.x[o]||t[`${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}-${i.oclID}`]=a}}function Uo(t,e){if(t.length<1)return[];let{joinDistance:n,from:s,to:i}=e,o=new Lo(t.map(f=>[f.x.delta,f.y.delta])),a=o.minColumn(0),l=o.maxColumn(0),r=o.minColumn(1),m=o.maxColumn(1);o.mulColumn(0,1/(l-a)),o.mulColumn(1,1/(m-r));let g=Math.sqrt(Math.pow(n[s]/(l-a),2)+Math.pow(n[i]/(m-r),2)),C=Wo(o.to2DArray(),{method:"centroid"}),c=ce([C],g),u=[];for(let f of c){let p=[];f.isLeaf&&p.push(t[f.index]);for(let d of f.children)for(let h of d.indices())p.push(t[h]);u.push({id:on(),...Vo(p,{joinDistance:n,from:s,to:i}),signals:p})}return u}function Vo(t,e){let{joinDistance:n,from:s,to:i}=e,o=Number.MAX_SAFE_INTEGER,a=Number.MAX_SAFE_INTEGER,l=Number.MIN_SAFE_INTEGER,r=Number.MIN_SAFE_INTEGER;for(let m of t)m.x.delta<o&&(o=m.x.delta),m.x.delta>l&&(l=m.x.delta),m.y.delta<a&&(a=m.y.delta),m.y.delta>r&&(r=m.y.delta);return{x:{from:o-n[s],to:l+n[s]},y:{from:a-n[i],to:r+n[i]}}}function ce(t,e){let n=t.length;for(let s=0;s<t.length;s++){let i=t[s];i.height>e&&(t.push(...i.children),t.splice(s--,1))}return t.length<n?ce(t,e):t}async function Ce(t,e){let{minLength:n=2,maxLength:s=3,joinDistance:i={H:.05,C:.5},includeDiagonal:o=!0}=e;return K(t,{...e,from:"H",to:"H",minLength:n,maxLength:s,joinDistance:i,includeDiagonal:o})}import{v4 as na}from"@lukeed/uuid";import{v4 as Go}from"@lukeed/uuid";var an={};for(let{value:t,multiplicity:e,names:n}of X){e&&(an[t]=e-1);for(let s of n)e&&(an[s]=e-1)}var _=an;function vt(t,e={}){let{nucleus:n="1h",frequency:s=400}=e,{tolerance:i=$o(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+=_[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 $o(t){switch(t.toLocaleLowerCase()){case"1h":return 1.5;case"13C":return 3;default:return 2}}function Ko(t){for(let e of t)if(!e.nbAtoms)throw new Error("nbAtoms is mandatory")}function St(t,e={}){Ko(t);let{tolerance:n=.05,frequency:s=400}=e,i=t.map(l=>({original:l}));i.forEach(l=>{let r=vt(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:Go(),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 ta from"cross-fetch";import{Molecule as Qo}from"openchemlib/full";function ue(t){return t.getAllAtoms()<1}function pe(t){return t?.match(/V[23]0/)?!ue(Qo.fromMolfile(t)):!1}async function fe(t,e){if(!pe(t))return{nucleus:"13C",joinedSignals:[],signals:[],ranges:[]};let{webserviceURL:n}=e,s=await ta(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 de(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 ea(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 ye(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 fe(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=de(l,n,{maxSphereSize:o,atomLabel:"C"}),m=sa(r),g=ia(m);return{nucleus:"13C",joinedSignals:g,signals:m,ranges:St(g)}}function sa(t){let e=[];for(let n of t){let{nbAtoms:s,atoms:i,delta:o,diaIDs:a,statistic:l}=n,r={id:na(),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){ea(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 bt(Object.values(e))}async function he(t,e){let{minLength:n=2,maxLength:s=3,joinDistance:i={H:.05,C:.5}}=e;return K(t,{...e,from:"H",to:"C",minLength:n,maxLength:s,joinDistance:i})}async function He(t,e){let{minLength:n=1,maxLength:s=1,joinDistance:i={H:.05,C:.5}}=e;return K(t,{...e,from:"H",to:"C",minLength:n,maxLength:s,joinDistance:i})}import{v4 as pa}from"@lukeed/uuid";import fa from"cross-fetch";import da from"form-data";import{v4 as ga}from"@lukeed/uuid";import{xSum as ca,xMean as be}from"ml-spectra-processing";import{xSum as oa}from"ml-spectra-processing";function De(t,e){let n=t.reduce((s,i)=>{if(isNaN(_[i]))throw new Error(`pattern ${i} is not in ${Object.keys(_).join(" ")}`);return s+_[i]},0);if(!ct[n])throw new Error(`The joined pattern from ${t.join(",")} doesn't exist`);return e?.acsFormat?Ht[n]:ct[n]}var ln=(t,e)=>t.localeCompare(e),aa=(t,e)=>{let n=`${t.diaIDs.sort(ln).join(" ")}`,s=`${e.diaIDs.sort(ln).join(" ")}`;return ln(n,s)},xe=(t,e,n)=>Math.abs(t.coupling-e.coupling)<n,la=(t,e,n)=>aa(t,e)===0&&xe(t,e,n);function jt(t,e={}){let{tolerance:n=.05,ignoreDiaIDs:s=!1,acsFormat:i=!1}=e;return!t.js||t.js.length<2?t:s?(ma(t),Oe(t,xe,{tolerance:n,acsFormat:i})):(ra(t),Oe(t,la,{tolerance:n,acsFormat:i}))}function Oe(t,e,n){let{tolerance:s,acsFormat:i}=n;t.js.sort((l,r)=>r.coupling-l.coupling);let o=[t.js[0]],a=[o];for(let l=1;l<t.js.length;l++){let r=t.js[l];e(o[o.length-1],r,s)?o.push(r):(o=[r],a.push(o))}t.js=[];for(let l of a){let r="";try{r=De(l.filter(p=>p.multiplicity).map(p=>p.multiplicity),{acsFormat:i})}catch{t.js.push(...l);continue}let m=oa(l.map(p=>p.coupling))/l.length,g=Pt(l.filter(p=>p.atoms).map(p=>p.atoms).flat()),C=Pt(l.filter(p=>p.assignment).map(p=>p.assignment).flat()).join(" "),c=Pt(l.filter(p=>p.diaIDs).map(p=>p.diaIDs).flat()),u=Pt(l.map(p=>p.pathLength)),f={coupling:m,multiplicity:r};c.length===1&&(f.diaIDs=c),u.length===1&&u[0]&&(f.pathLength=u[0]),C.length>0&&(f.assignment=C),g.length>0&&(f.atoms=g),t.js.push(f)}return t}function Pt(t){let e=new Set;for(let n of t)e.add(n);return Array.from(e)}function ra(t){if(!t.js)throw new Error("there is not js");for(let e of t.js)if(!e.diaIDs)throw new Error("there is not diaIDs")}function ma(t){if(!t.js)throw new Error("there is not js")}var ve=(t,e)=>t.localeCompare(e),Ca=(t,e)=>{let n=`${t.diaIDs.join(" 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g={id:ga(),nbAtoms:ca(r.map(c=>c.nbAtoms||0)),delta:be(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=jt(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 Pe(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 da;a.append("molfile",t.toMolfile()),s=await(await fa("https://www.nmrdb.org/service/predictor",{method:"POST",body:a})).text(),n&&n(t.idCode,s)}let i=ya(s,t),o=Se(i);return{nucleus:"1H",joinedSignals:o,signals:i,ranges:St(o)}}function ya(t,e){if(t.includes("ERR"))throw Error(`Spinus optimization: ${t}`);let n=e.diaIDs,s=e.distanceMatrix,i=t.split(`
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Y(t,e={}){let{logger:n,joinDistance:s={H:.05,C:.5},predictOptions:i={H:{},C:{},hsqc:{},hmbc:{},cosy:{}}}=e,o=new ha(t),a=rn("H",i)?await Pe(o,{...i?.H}):void 0,l=rn("C",i)?await ye(o,i?.C):void 0,r={},m=o.diaIDs,g={};je(a,m)&&(g.H=a,"H"in i&&(r.proton=a)),je(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:f}=Ha[C];u.every(p=>p in g)?r[C]=await c(o,{predictions:g,joinDistance:s,...i[C]}):n&&n.warn(f)}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 je(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 Da}from"nmr-correlation";function Ne(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 f in C){let p=C[f],{nbAtoms:d,protonsCount:h}=u,{integration:H,protonsCount:O}=p;if(H?r==="H"?d-H<1:O.length>0?O.some(x=>h===x):!0:!0)if(!a||typeof u.delta>"u")t[r][c].push(f);else{let x=Da(p);if(x===void 0)throw new Error("Correlation has not delta");Math.abs(u.delta-x-m)<4*m&&t[r][c].push(f)}}t[r][c].push("*")}}return t}import{getCorrelationDelta as xa}from"nmr-correlation";function Oa(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 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R=j.diaIDs[0],A=j.atoms[0],M=Aa[y](n,A);N+=j.nbAtoms*M,h[y][R]={...j,diaIDIndex:A,allHydrogens:j.nbAtoms*M,protonsCount:M,pathLength:p[A]}}for(let j in h[y])h[y][j].allHydrogens*=100/N;d[y]={nSources:v.length,currentIndex:0,nbAllowedUnAssigned:a[y]||0}}H=Ne(H,{restrictionByCS:s,predictions:h,targets:c}),O={};for(let y in H)O[y]=Object.keys(H[y]);let x=wa(f,d,D);f={solutions:new Fe(we),nSolutions:0};let P=Date.now();for(let y of x)mn({currentAtomTypes:D,restrictionByCS:s,timeout:i,timeStart:P,targets:c,predictions:h,correlations:r,maxSolutions:l,lowerBoundScore:u,possibleAssignmentMap:H,diaIDPeerPossibleAssignment:O},d,y,f)}return Fa({store:f,spectra:e,diaIDPeerPossibleAssignment:O,targets:c})}function Fa(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 f=u.signal.id;a[f]||(a[u.signal.id]=Ae(f,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 f of u){let p=i[f],d=C[f];for(let h=0;h<d.length;h++){let H=d[h];if(H==="*"||!H)continue;let O=p[H],D=s[f][h];for(let x of O.link){let{spectrumIndex:P,elementIndex:y,signalIndex:S}=a[x.signal.id],b=g[P];if(J(b)){let{ranges:v}=b,j=v[y].signals[S];if(j.diaIDs||(j.diaIDs=[]),j.diaIDs.includes(D))continue;j.diaIDs.push(D)}else{let v=x.axis,N=b.zones[y].signals[S];if(N[v].diaIDs||(N[v].diaIDs=[]),N[v].diaIDs?.includes(D))continue;N[v].diaIDs?.push(D)}}}}r.push({score:c,assignment:g})}return r}function wa(t,e,n){return t.nSolutions>0?t.solutions.elements.map(s=>{let i=s.assignment;for(let o of n)i[o]=ke(e[o].nSources);return i}):Ia(e,n)}function Ia(t,e){let n={},s=Object.keys(t);for(let i of s){let o=e.includes(i)?null:"*";n[i]=ke(t[i].nSources,o)}return[n]}function ke(t,e=null){let n=new Array(t);for(let s=0;s<t;s++)n[s]=e;return n}async function ka(t){let{molecule:e,predictedSignals:n,options:s,atomType:i}=t;if(n)return n;let{spectra:o}=await Y(e,{predictOptions:s});return o[i==="C"?"carbon":"proton"]?.joinedSignals||[]}import{v4 as Te}from"@lukeed/uuid";function Ee(t=[]){let e=JSON.parse(JSON.stringify(t)),n=[];for(let s of e){if(!("info"in s))throw new Error("each spectrum should contain info properties with nucleus information");let{info:i,id:o}=s;if(J(s)){let a=Nt(s.ranges);n.push({id:o,info:i,ranges:a})}else{let a=Nt(s.zones);n.push({id:o,info:i,zones:a})}}return n}function Ta(t){for(let e of t){if(!e.id)throw new Error("A range/zone has not an ID");for(let n of e.signals||[])if(!n.id)throw new Error("A signal has not an ID")}}function Nt(t){for(let e of t){e.id||(e.id=Te());for(let n of e.signals||[])n.id||(n.id=Te())}return Ta(t),t}import{buildCorrelationData as za}from"nmr-correlation";function ze(t=[]){let e=JSON.parse(JSON.stringify(t)),n=[];for(let s of e){let{id:i,info:o}=s;if(J(s)){let 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p=Ee(t.spectra),{targets:d,correlations:h}=Xe(p,g),{assignmentOrder:H}=Be(h,s);return await Ie({restrictionByCS:{tolerance:C,useChemicalShiftScore:c,chemicalShiftRestriction:u},spectra:p,molecule:f,timeout:l,minScore:i,maxSolutions:o,assignmentOrder:H,nbAllowedUnAssigned:a,correlations:h,targets:d,predictionOptions:r,predictions:m})}import{isAnyArray as Wa}from"is-any-array";import z from"numeral";function We(t){let e=_[t];if(!e)throw new Error(`multiplicity pattern ${t} is not supported`);return Ht[e]}function Mt(t,e){let n=t.js,s="";if(n&&n.length>0)for(let i of n){let{multiplicity:o=""}=i;s+=e?.acsFormat?We(o):o}else t.delta?s="":s="m";return s}var La={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 jp(t,e={}){e.nucleus||(e.nucleus="1H");let 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0?(t-o)/s.range:(t-s.min)/s.range:e==="fwhm"?t/i:t}var El={maxClusterSize:1};function ns(t,e){let n={...El,...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=tt([{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 Wl={damping:1.5,maxIterations:100,errorTolerance:1e-8},Ll={iterations:25};function _9(t,e,n){let{optimization:s={},simulation:i,...o}=n,a=Bl(t.y),l={...a,range:a.max-a.min},r=ts(t,e,l,{frequency:i.frequency,...o}),{baseline:m=l.min}=n,g=new Float64Array(t.y.length);for(let b=0;b<t.y.length;b++)g[b]=(t.y[b]-m)/l.range;let C=r[r.length-1].toIndexCoupling+1,c=new Float64Array(C),u=new Float64Array(C),f=new Float64Array(C),p=new 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n){let{shape:l,...r}=a;o.push({...r,shape:us(t,l)})}return{...i,shapes:o,length:s}}function T(t,e={}){let{apply:n=!0,pointsToShift:s,compose:i,windowData:o=i&&nt(et(t,i))}=e;if(!o)return{...t,windowData:new Float64Array(t.re.length).fill(1)};let a={windowData:o,pointsToShift:s},l=n?ft(t.re,a):t.re,r=n?ft(t.im,a):t.im;return{...t,re:l,im:r,windowData:o}}var _l=Math.PI*2;function S1(t,e){let{lb:n=1,from:s=0,to:i=10,nbPoints:o=1024,frequency:a=400,maxClusterSize:l=8}=e,r=U(t);r.clusters=$(r,{frequency:a,maxClusterSize:l});let m=V(r,{frequency:a}),g=new Float64Array(o),C=new Float64Array(o),c=Math.abs(i-s),u=o/(c*a),f=Yl({size:o,from:0,to:u});for(let h of m){let{x:H,y:O}=h,D=H*a*_l;for(let x=0;x<o;x++)g[x]+=O*Math.cos(D*f[x]),C[x]+=O*Math.sin(D*f[x])}let{windowData:p,...d}=T({re:g,im:C},{pointsToShift:0,compose:{length:o,shapes:[{start:0,shape:{kind:"exponential",options:{dw:u/(o-1),lb:n}}}]}});return d}import{gyromagneticRatio as un}from"gyromagnetic-ratio";function pn(t,e){let{nucleus:n,frequency:s}=e;return Jl(t,n),s*un[t]/un[n]}function Jl(...t){let e=[];for(let n of t)n in un||e.push(n);if(e.length!==0)throw new Error(`${e.join(" , ")} is not supported`)}async function T1(t,e={}){let{logger:n,simulation:s={oneD:{},twoD:{}},prediction:i={}}=e,{spectra:o}=await Y(t,{logger:n,...i}),a={proton:{from:0,to:14},carbon:{from:0,to:200},nbPoints:65536,frequency:400,lineWidth:1,...s.oneD||{}},l={from:{x:a.proton.from,y:a.carbon.from},to:{x:a.proton.to,y:a.carbon.to},nbPoints:{x:1024,y:1024},...s.twoD||{}};!("frequency"in s)&&n&&n.warn("Frequency is settled to 400 MHz");let{frequency:r=400}=s,m=[];for(let g in o)switch(g){case"carbon":case"proton":{m.push(Vl(o[g],{nbPoints:a.nbPoints,lineWidth:a.lineWidth,...a[g],experiment:g,frequency:r}));break}case"cosy":case"hsqc":case"hmbc":{m.push(Zl(o[g],{...l,experiment:g,frequency:r}));break}default:break}return{spectra:m,molecules:[{molfile:t.toMolfile()}]}}function Zl(t,e){let{signals:n,zones:s,nuclei:i}=t,{frequency:o,experiment:a}=e,l=Ul(i),r=ps(i,o);return{data:{rr:{...Ge(n,{...e,width:l,factor:3}),noise:.01}},info:{nucleus:i,originFrequency:r,baseFrequency:r,pulseSequence:a,experiment:"2d"},zones:{values:s}}}function Ul(t){return t[0]===t[1]?.02:{x:.02,y:.2133}}function Vl(t,e){let{frequency:n=400,experiment:s}=e,{signals:i,nucleus:o}=t,a=ps(o,n),{x:l,y:r}=Ft(i,{...e,frequency:a});return{data:{x:Array.from(l),re:Array.from(r),im:null},info:{nucleus:t.nucleus,dimension:1,isComplex:!1,originFrequency:a,baseFrequency:a,pulseSequence:"prediction",experiment:s,isFt:!0},ranges:{values:t.ranges}}}function ps(t,e){return typeof t=="string"?pn(t,{nucleus:"1H",frequency:e}):t[0]===t[1]?`${e},${e}`:`${e},${pn(t[1],{nucleus:t[0],frequency:e})}`}var It=[];for(let{label:t,value:e,names:n}of X)It.push(t,e,...n);It=It.sort((t,e)=>e.length-t.length);function kt(t){if(/^\s*$/.exec(t))return[];let e=new RegExp(It.join("|"),"g"),n=t.match(e);return n?n.map(s=>s.trim()):[t]}function Tt(t){let e=/ *(?<before>[^(]*?) *\( *(?<inside>.*?) *\) *(?<after>.*?) */.exec(t);return e?e.groups:{before:t,inside:"",after:""}}function Et(t,e={}){let{nucleus:n="1h",frequency:s=400}=e,i=Tt(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(d=>d.match(/^[0-9]+\s*H$/));c.length===1&&(C.integration=Number(c[0].replace("H","")));let u=m.filter(d=>d.match(/^([br ]*)\.*\s*[a-zA-Z]+\.*$/));if(u.length===1){let d=u[0];d==="m"?a?(g.delta=(l+r)/2,g.multiplicity=d):(g.delta=l,g.multiplicity=d):a||(g.delta=l,g.multiplicity=d)}let f=m.filter(d=>d.match(/(Hz|J|^[0-9.]+$)/)).map(d=>Number(d.replace(/J[0-9.]*\s*=/,"J =").replace(/[^0-9.]/g,""))),p=kt(g.multiplicity||"");if(p.length===f.length)for(let d=0;d<p.length;d++){if(!g.js)throw new Error("signal has not js");g.js.push({coupling:f[d],multiplicity:p[d]})}return C.from===C.to&&(C={...C,...vt(g,{nucleus:n,frequency:s})}),C}function Z1(t){let e={experiment:{},ranges:[],acsString:t,normalized:t.replace(/\.\s*$/,"").replace(/[\r\n\t]/g," ").replace(/[;:]/g,",").replace(/\}/g,")").replace(/\{/g,"(").replace(/[\u2011\u2012\u2013\u2014\u2015\u2212]/g,"-")};return Kl(e),$l(e),e}function $l(t){for(let e of t.parts)if(e.toLowerCase().includes("nmr"))Gl(t,e);else{let{frequency:n,nucleus:s}=t.experiment,i=Et(e,{frequency:n,nucleus:s});i&&t.ranges.push(i)}}function Gl(t,e){let n=Tt(e),s=n.before.replace(/[ -]*nmr[ -]*/i,"").replace(/[ -]/g,"");if(/^[0-9]+[A-Z][a-z]?$/.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 Kl(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*$/,"$1")).filter(n=>n);t.parts=e}import{gyromagneticRatio as ds}from"gyromagnetic-ratio";var fs={proton:"1H",hydrogen:"H",helium:"He",lithium:"Li",carbon:"C",nitrogen:"N",oxigen:"O",fluorine:"F",sodium:"Na",aluminum:"Al",silicon:"Si",phosphorus:"P",iron:"Fe",copper:"Cu",zinc:"Zn",xenon:"Xe"};function tf(t){if(ds[t])return t;let e=t.replace(/\D/g,""),n=t.replace(/\d*\W*/g,"").toLowerCase(),s=n.length>1?fs[n]:n.toUpperCase(),i=`${e}${s}`;return ds[i]?i:t}import{SVD as Ql,Matrix as tr}from"ml-matrix";function ys(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 Ql(o),l=new Float64Array(s);for(let g=0;g<s;g++)l[g]=t[g+i];let r=a.solve(tr.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 nr,Matrix as er}from"ml-matrix";function hs(t,e){let{nbCoefficients:n,nbInputs:s,nbPoints:i}=e;if(s>t.length-n-i)throw new RangeError("data length should be bigger than nbInputs + nbCoefficients + nbPoints");let o=t.length-i-2,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 nr(a),r=new Float64Array(s);for(let C=0;C<s;C++)r[C]=t[o-C+1];let m=l.solve(er.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 sr,optimizePeaks as ir,joinBroadPeaks as or,setShape as ar}from"ml-gsd";import{xyExtract as lr,xNoiseSanPlot as rr,xAbsoluteMedian as mr}from"ml-spectra-processing";function zt(t,e){return Dt(t,{...e,convertTo:"hz"})}function Ds(t,e){let{from:n,to:s,frequency:i,noiseLevel:o,thresholdFactor:a=3,minMaxRatio:l=.05,broadRatio:r=25e-5,useSanPlot:m=!1,smoothY:g=!0,optimize:C=!1,factorLimits:c=4,realTopDetection:u=!0,shape:f={kind:"gaussian"},optimization:p={kind:"lm"},broadWidth:d=.25,sgOptions:h={},direction:H="positive"}=e,O=1/i/(t.x[1]-t.x[0]),D=Math.max(Math.round(O/2),5),{windowSize:x=D-D%2+1,polynomial:P=3}=h;if(!x)throw new yn({windowSize:x,ws:D,pointsPerHz:O,frequency:i,x:t.x.slice(0,2),sgOptions:h,autoWindowSizeFormula:"ws - (ws % 2) + 1",pointsPerHzFormula:"1 / frequency / (x[1] - x[0])"});if(t.x.length<x)return[];n!==void 0&&s!==void 0&&(t=lr(t,{zones:[{from:n,to:s}]}));let y=gr(t.y,{noiseLevel:o,useSanPlot:m,thresholdFactor:a}),S={shape:f,frequency:i,broadWidth:d,optimize:C,factorLimits:c,maxCriteria:!0,sgOptions:{windowSize:x,polynomial:P},minMaxRatio:l,broadRatio:r,noiseLevel:y.positive,smoothY:g,optimization:p,realTopDetection:u};switch(H){case"positive":return dn(t,S);case"negative":return Hs(t,y,S);case"both":return[...dn(t,S),...Hs(t,y,S)];default:throw Error(`Unknown distribution ${H}`)}}function Hs(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:f}=e,p=sr(t,{sgOptions:r,maxCriteria:a,minMaxRatio:m,noiseLevel:C,smoothY:c,realTopDetection:f}),d=ar(p,{output:p,shape:n}),h=i?or(d,{broadRatio:g,broadWidth:i,shape:n,optimization:u}).map(fn):d.map(fn);return zt(o?ir(t,h,{shape:n,factorLimits:l,optimization:u}).map(fn):h,{frequency:s})}function gr(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?rr(t,{factorStd:i}):o(mr(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(n){super("windowSize must be an odd integer >= 5, check data property of this error for contextual information");this.data=n}};import{v4 as js}from"@lukeed/uuid";import{xyIntegration as br}from"ml-spectra-processing";import{v4 as cr}from"@lukeed/uuid";function Os(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=cr(),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 qt=["s","d","t","q","quint","h","sept","o","n"],Cr=1.5,ur=2.5,pr=1,Ss={jAxis:"x",intensity:"intensity"};function fr(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 Xt={compilePattern:(t,e={})=>{let{jAxisKey:n=Ss}=e,s=Or(t,{maxError:ur,iteration:1,jAxisKey:n});if(s.multiplicity="m",s.asymmetric=!0,fr(s),s.symRank>=.95&&s.peaksComp.length<32){s.asymmetric=!1;let i,o,a,l=1,r=[];for(let m=0;m<9;m++){let g=xr(s,m),C=!1;if(g.length===1&&m===0)C=!0;else if(g.length<=1)continue;let c=Dr(g);o=Math.pow(2,m);let u=null,f=1;for(;!C&&(u=Hr(c,o))!==null&&f<400;){let p=new Array(u.length);l=1;for(let O=0;O<u.length;O++){p[O]=new Array(u[O]);for(let D=0;D<u[O];D++)p[O][D]=l++}r=[];let d=1;r.push(g[1].x-g[0].x),i=g[0].x,p[0].splice(0,1),p[1].splice(0,1),l=1;let h=2;for(a=Math.pow(2,m)-1;r.length<m&&h<a&&l<g.length;){for(f+=1,d++;l<g.length&&p[l].length===0;)l++;if(l<g.length){r.push(g[l].x-g[0].x),p[l].splice(0,1),h++;for(let O=2;O<=d;O++){let D=0;for(let x=0;x<O;x++)D+=r[x];for(let x=1;x<p.length;x++)if(Math.abs(g[x].x-(i+D))<.25){p[x].splice(0,1),h++;break}}}}let H=hr(r);C=!0;for(let O=0;O<H.length;O++)H[O].intensity!==u[O]&&(C=!1)}C&&dr(s,r)}}for(let i of s.peaksComp)i.x/=s.observe,i.width*=s.observe;return s}};function dr(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=yr(t,e),t.pattern=t.multiplicity}function yr(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:qt[i]}),s+=qt[i],i=1);let a=e.length-1;o.push({coupling:Math.abs(e[a]),multiplicity:qt[i]}),s+=qt[i],t.nmrJs=o}else s="s",Math.abs(t.startX-t.stopX)*t.observe>16&&(s="br s");return s}function hr(t){let n=[{x:0,intensity:Math.pow(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 Hr(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 Dr(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 Or(t,e){let{maxError:n,iteration:s,jAxisKey:i=Ss}=e,o=hn(t,n,s,i);if(!o.peaksComp)throw new Error("internal peaksComp was not created");let a=o.peaksComp,l=o.mask,r=t.delta;t.delta=(t.peaks[0].x+t.peaks[t.peaks.length-1].x)/2;let m=hn(t,n,s,i);if(!m.peaksComp)throw new Error("internal peaksComp was not created");return m.peaksComp.length>a.length?m:(t.delta=r,t.peaksComp=a,t.mask=l,o)}function hn(t,e,n,s){let{jAxis:i,intensity:o}=s,a=JSON.parse(JSON.stringify(t)),l,r,m,g,C,c=new Array(a.peaks.length);for(let y=0;y<c.length;y++){let S=a.peaks[y];c[y]={x:S[i]*a.observe,intensity:S[o],width:S.width/a.observe}}for(let y=c.length-2;y>=0;y--)Math.abs(c[y].x-c[y+1].x)<.25&&(c[y].x=c[y].x*c[y].intensity+c[y+1].x*c[y+1].intensity,c[y].intensity=c[y].intensity+c[y+1].intensity,c[y].x/=c[y].intensity,c[y].intensity/=2,c[y].width+=c[y+1].width,c.splice(y+1,1));a.peaksComp=c;let u=c.length,f=new Array(u);a.mask=f;let p=0,d=c.length-1,h=a.delta*a.observe,H=[(c[0].x+c[u-1].x)/2,1];e=xs(Math.abs(h-H[0]));let O=0;for(let y=0;y<u;y++)f[y]=!0,O+=c[y].intensity;for(;p<=d;){if(f[p]=!0,f[d]=!0,p===d)u>2&&Math.abs(c[p].x-h)>e&&(f[p]=!1);else if(l=Math.max(c[p].intensity,c[d].intensity),r=Math.min(c[p].intensity,c[d].intensity),g=l/r,g>Cr)c[p].intensity===r?(f[p]=!1,d++):(f[d]=!1,p--);else{let y=Math.abs(c[p].x-h),S=Math.abs(c[d].x-h);Math.abs(y-S)<e?(m=Math.min(c[p].intensity,c[d].intensity),C=Math.min(c[p].width,c[d].width),c[p].intensity=m,c[d].intensity=m,c[p].width=C,c[d].width=C,H=[H[0]+(c[d].x+c[p].x)/2,H[1]+1]):Math.max(y,S)===S?(f[d]=!1,p--):(f[p]=!1,d++)}if(p++,d--,n===1&&(h=bs(c,f),isNaN(h)))return a.symRank=0,a;e=xs(Math.abs(h-H[0]/H[1]))}for(let y=u-1;y>=0;y--)f[y]===!1&&c.splice(y,1);if(h=bs(c),isNaN(h))return a.symRank=0,a;a.delta=h/a.observe;let D=0,x=0;if(c.length>1){for(let y=Math.ceil(c.length/2)-1;y>=0;y--)D+=(3+Math.min(Math.abs(c[y].x-h),Math.abs(c[c.length-1-y].x-h)))/(3+Math.max(Math.abs(c[y].x-h),Math.abs(c[c.length-1-y].x-h)))*c[y].intensity,x+=c[y].intensity;D/=x}else c.length===1&&(D=1);let P=0;for(let y of c)P+=y.intensity;if(D-=(O-P)/O*.12,D>.8&&D<.97&&n<2)return hn(a,pr,2,s);if(c.length>1){let y;for(let S=Math.ceil(c.length/2)-1;S>=0;S--)y=(c[S].x-c[c.length-1-S].x)/2,c[S].x=h+y,c[c.length-1-S].x=h-y}return a.symRank=D,a}function xs(t){let e=t*2.5;return e<.75&&(e=.75),e>3&&(e=3),e}function xr(t,e){let n=JSON.parse(JSON.stringify(t.peaksComp)),s=0,i=0;for(let a of n)s+=a.intensity;s=Math.pow(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=Math.pow(2,e)/i;for(let a=n.length-1;a>=0;a--)n[a].intensity*=i;return n}function bs(t,e=[]){let n=0,s=0,i;if(e.length>0)for(let o=0;o<t.length;o++)e[o]&&(i=vs(t[o]),n+=i,s+=i*t[o].x);else for(let o of t)i=vs(o),n+=i,s+=i*o.x;return s/n}function vs(t){return Math.abs(t.intensity*t.width*1.57)}function vr(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 Ps=(t,e,n)=>({id:js(),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 Ns(t,e,n={}){let{integrationSum:s=100,joinOverlapRanges:i=!0,clean:o=.4,compile:a=!0,integralType:l="sum",frequency:r=400,frequencyCluster:m=16,keepPeaks:g=!1,nucleus:C="1H"}=n,c={integrationSum:s,integralType:l,frequencyCluster:m,frequency:r,nucleus:C};if(e.length===0)return[];t.x[0]>t.x[1]&&(t.x=t.x.reverse(),t.y=t.y.reverse());let u=dt(t,e,c);if(o)for(let p=0;p<u.length;p++)Math.abs(u[p].integralData.value)<o&&u.splice(p,1);if(a){let p,d;for(let h=0;h<u.length;h++){u[h]=Xt.compilePattern(u[h]);let H=u[h];if(H.maskPattern&&H.multiplicity!=="m"&&H.multiplicity!==""){vr(H),p=0,d=0;let O=[];for(let D=H.maskPattern.length-1;D>=0;D--)if(d+=Hn(H.peaks[D],r),!H.maskPattern[D]){let x=H.peaks.splice(D,1)[0];O.push({x:x.x,y:x.intensity,width:x.width}),H.mask.splice(D,1),H.mask2.splice(D,1),H.maskPattern.splice(D,1),H.nbPeaks--,p+=Hn(x,r)}if(O.length>0){p=p*H.integralData.value/d,H.integralData.value-=p;let D=[];for(let P=O.length-1;P>=0;P--)D.push(O[P]);c.integrationSum=Math.abs(p);let x=dt(t,D,c);for(let P of x)u.push(P)}}}Ms(u,s)}if(u.sort((p,d)=>d.delta-p.delta),o)for(let p=u.length-1;p>=0;p--)Math.abs(u[p].integralData.value)<o&&u.splice(p,1);let f=[];for(let p=0;p<u.length;p++){let d=u[p],h={id:js(),from:d.integralData.from,to:d.integralData.to,integration:d.integralData.value},H={delta:d.delta,kind:d.kind||"signal",multiplicity:d.multiplicity};g&&(H.peaks=d.peaks.map(O=>{let D={y:O.intensity,...O};return delete D.intensity,D})),d.nmrJs&&(H.js=d.nmrJs),h.signals=[H],f[p]=h}return i&&(f=Os(f)),f}function dt(t,e,n={}){let{frequencyCluster:s=16,integrationSum:i=100,integralType:o="sum",frequency:a=400,nucleus:l="1H"}=n,r=Ps(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=Ps(u,a,l),u.kind&&(r.kind=u.kind),g.push(r);else{let f=u.x+u.width/a;r.stopX=Math.max(r.stopX,f),r.startX=Math.min(r.startX,f),r.nbPeaks++,r.peaks.push({x:u.x,intensity:u.y,width:u.width}),r.integralData.from=Math.min(r.integralData.from,u.x-u.width*3/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 f=u.integralData,p=0,d=0;for(let h of m){let H=Hn(h,a);p+=h.x*H,d+=H}u.delta=p/d,o==="sum"?f.value=br(t,{from:f.from,to:f.to}):f.value=d}return i>0&&Ms(g,i),g}function Hn(t,e){return Math.abs(t.intensity*t.width/e*1.57)}function Ms(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 Af(t,e){let n=Ds(t,e.peakPicking);return n=ee(n,e.impurities),Ns(t,n,e.ranges)}import{optimizePeaks as Sr}from"ml-gsd";function Ef(t,e,n){let{frequency:s}=n,i=Ot(e,{frequency:s}),o=Sr(t,i,n);return zt(o,{frequency:s,output:o})}import{v4 as Pr}from"@lukeed/uuid";function Bt(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:Pr(),x:{from:s[0],to:s[1]},y:{from:i[0],to:i[1]},signals:[n]})}return e}function Lf(t,e){let n=Rs(t,e);return Bt(n)}import{v4 as Br}from"@lukeed/uuid";import{isAnyArray as Wr}from"is-any-array";import*as Yt from"ml-matrix-convolution";import*as qs from"ml-matrix-peaks-finder";import Lr from"ml-simple-clustering";import{v4 as jr}from"@lukeed/uuid";var{parse:Nr,stringify:Mr}=JSON;function Wt(t,e={}){let{output:n=Nr(Mr(t))}=e;for(let s of n)"id"in s||(s.id=jr());return n}import{levenbergMarquardt as Rr}from"ml-levenberg-marquardt";import{Gaussian2D as Ar}from"ml-peak-shape-generator";var Lt=[-1,-1,-1,0,0,1,1,1],Dn=[-1,0,1,-1,1,-1,0,1],Fr=[-2,-2,-2,-2,-2,-1,-1,0,0,1,1,2,2,2,2,2],wr=[-2,-1,0,1,2,-2,2,-2,2,-2,2,-2,-1,0,1,2];function Fs(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:f}=As(s,{xIndex:g,yIndex:C,nCols:n,shell:1});c=f?u:As(s,{xIndex:g,yIndex:C,nCols:n,shell:2}).index;let p=Ir(i,{nCols:n,index:c,minY:l,maxY:r,minX:o,maxX:a});t[m]=Object.assign(t[m],p)}return t}function As(t,e){let{xIndex:n,yIndex:s,shell:i,nCols:o}=e,a=n+s*o,[l,r]=i>1?[Fr,wr]:[Lt,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 f=0;f<Dn.length;f++){let p=C+Lt[f],d=c+Dn[f];if(t[p+d*o]>t[u]){m=!1;break}}m&&(a=u)}}return{index:a,isMax:m}}function Ir(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,f=1,p=Number.MIN_SAFE_INTEGER,d=new Array(Lt.length+1),h=new Array(Lt.length+1);for(let S=-1,b=0;S<2;S++)for(let v=-1;v<2;v++,h[b]=b++){let N=t[C+v+(c+S)*n];p<N&&(p=N),d[u+v+(f+S)*3]=N}for(let S=0;S<d.length;S++)d[S]/=p;let H=[u+1,f+1,1.5,1,1],O=[u-1,f-1,-1.5,.001,.001],D=[u,f,d[u+f*3],.2,.2],x=[1e-4,1e-4,.001,.001,.001],P=kr(m,g,3),y=Rr({x:h,y:d},P,{damping:1.5,maxIterations:100,errorTolerance:1e-8,initialValues:D,gradientDifference:x,maxValues:H,minValues:O}).parameterValues;return{x:y[0]+C-1,y:y[1]+c-1,z:y[2]*p}}function kr(t,e,n){let s=new Ar;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 Is(t={}){let{sigma:e=1.4,xLength:n=9,yLength:s=9}=t,i=-40/ws(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]=ws(r-o,m-a,e)*i}return l}var ws=(t,e,n)=>{let s=-(Math.pow(t,2)+Math.pow(e,2))/2/Math.pow(n,2);return-(1/Math.PI/Math.pow(n,4))*(1+s)*Math.exp(s)};function ks(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 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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 Er(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 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d=0;d<r+C;d++)p.push(new Float64Array(l+c));for(let d=0;d<r;d++)for(let h=0;h<l;h++)p[d+f].set(t.z[d],u);return{...t,z:p,minX:n-u*g,maxX:s+u*g,minY:i-f*m,maxY:o+f*m}}var Yr=[[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 Rs(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(!Wr(o))throw new Error("observedFrequencies is mandatory");c=c===0?1:Math.abs(c);let u=t.z[0].length,f=t.z.length;f<n&&(t=zs(t,{width:n}),u=t.z[0].length,f=t.z.length);let p=new Float64Array(u*f),d=new Float64Array(u*f);for(let x=0;x<f;x++){let P=t.z[x];for(let y=0;y<u;y++){let S=x*u+y;p[S]=Math.abs(P[y]),d[S]=P[y]}}let h=C?Is(C):Yr,H=g?Yt.fft(p,h,{rows:f,cols:u}):Yt.direct(p,h,{rows:f,cols:u}),O=qs.findPeaks2DRegion(p,{originalData:d,filteredData:H,rows:f,cols:u,nStdDev:c});l&&(O=ks(O,r));let D=_r(Wt(O),{nRows:f,nCols:u,minX:t.minX,maxX:t.maxX,minY:t.minY,maxY:t.maxY,absoluteData:p,originalData:d,tolerances:m,nuclei:i,observedFrequencies:o,realTopDetection:s});return a&&(D=Ts(D)),D}function _r(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,[f,p]=r,[d,h]=l,[H,O]=a,D=(C-g)/(s-1),x=(u-c)/(n-1);m&&(t=Fs(t,{nCols:n,absoluteData:i,originalData:o,minX:c,maxX:u,minY:g,maxY:C}));for(let b=t.length-1;b>=0;b--){let{x:v,y:N}=t[b];t[b].x=c+x*v,t[b].y=g+D*N,t[b].minX=c+x*t[b].minX,t[b].minY=g+D*t[b].minY,t[b].maxX=c+x*t[b].maxX,t[b].maxY=g+D*t[b].maxY}let P=[];for(let b=0;b<t.length;b++)for(let v=b;v<t.length;v++)Math.abs(t[b].x-t[v].x)*H<d&&Math.abs(t[b].y-t[v].y)*O<h?P.push(1):P.push(0);let y=Lr(P),S=[];if(y)for(let b of y){let v={id:Br(),x:{delta:0,nucleus:f,resolution:x},y:{delta:0,nucleus:p,resolution:D}},N=[],j=0;for(let R=0;R<b.length;R++)b[R]===1&&(N.push(t[R]),v.x.delta+=t[R].x*t[R].z,v.y.delta+=t[R].y*t[R].z,j+=t[R].z);v.x.delta/=j,v.y.delta/=j,v.peaks=N,S.push(v)}return S}import{v4 as Jr}from"@lukeed/uuid";import Zr from"ml-simple-clustering";var{parse:Ur,stringify:Vr}=JSON;function cd(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=$r(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=Wt(g),s?Bt(g):g}function $r(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=Xt.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=Gr(C,a);for(let u of c)r.push(u)}}}return t.sort((m,g)=>g.x.delta-m.x.delta),t}function Gr(t,e){let{observedFrequencies:n,tolerances:s,nuclei:i,dx:o,dy:a}=e,l=Ur(Vr(t)),[r,m]=i,[g,C]=s,[c,u]=n,f=[];for(let h=0;h<l.length;h++)for(let H=h;H<l.length;H++)Math.abs(l[h].x-l[H].x)*c<g&&Math.abs(l[h].y-l[H].y)*u<C?f.push(1):f.push(0);let p=Zr(f),d=[];if(p)for(let h of p){let H={id:Jr(),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},O=[],D=[Number.MAX_VALUE,0],x=[Number.MAX_VALUE,0],P=0;for(let y=h.length-1;y>=0;y--)h[y]===1&&(H.nbPeaks++,l[y].width||(l[y].width=.02),O.push(l[y]),H.shiftX+=l[y].x*l[y].z,H.shiftY+=l[y].y*l[y].z,P+=l[y].z,l[y].minX<D[0]&&(D[0]=l[y].minX),l[y].maxX>D[1]&&(D[1]=l[y].maxX),l[y].minY<x[0]&&(x[0]=l[y].minY),l[y].maxY>x[1]&&(x[1]=l[y].maxY));H.fromTo=[{from:D[0],to:D[1]},{from:x[0],to:x[1]}],H.shiftX/=P,H.shiftY/=P,H.delta1=H.shiftY,H.peaks=O,d.push(H)}return d}import{xMultiply as Bs}from"ml-spectra-processing";function Xs(t){if(!("re"in t&&"im"in t))throw new Error("imaginary (im) data should exists")}function Ws(t,e){Xs(t);let{acquisitionScheme:n}=e;switch(n.toLowerCase()){case"tppi":return Qr(t);case"states":return Kr(t);default:return{re:t.re.z,im:t.im.z}}}function Kr(t){let{re:e,im:n}=t;return{re:e.z,im:n.z}}function Qr(t){let e=[],n=[],{re:{z:s},im:{z:i}}=t;for(let o=0;o<s.length;o++)e.push(o%2?s[o].slice():Bs(s[o],-1)),n.push(o%2?i[o].slice():Bs(i[o],-1));return{re:e,im:n}}import{Matrix as Js}from"ml-matrix";import{reimFFT as tm,reimPhaseCorrection as Zs,xMultiply as nm}from"ml-spectra-processing";function Ls(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}}import{xMean as Ys}from"ml-spectra-processing";function _s(t,e){let{digitalFilterValue:n=0}=e,s=t.re.length,i=new Float64Array(t.re),o=new Float64Array(t.im),a=Ys(t.re.slice(s*.75>>0,s-n)),l=Ys(t.im.slice(s*.75>>0,s-n));for(let r=n;r<s-n;r++)i[r]-=a,o[r]-=l;return{re:i,im:o}}function _t(t,e){let{factor:n=2,digitalFilterValue:s=0}=e,i=e.nbPoints||2**Math.round(Math.log2(t.re.length*n)),o;s>0?o=Math.floor(s):o=0;let{re:a,im:l}=t,r=new Float64Array(i),m=new Float64Array(i),g=Math.min(i,a.length);return r.set(a.slice(0,g-o)),m.set(l.slice(0,g-o)),o>0&&o<i&&(r.set(a.slice(a.length-o),i-o),m.set(l.slice(a.length-o),i-o)),{re:r,im:m}}function Jt(t,e={}){let{re:n,im:s}=t,i=n.length,o=n[0].length,{reverse:a,zeroFilling:l,digitalFilterValue:r=0}=e,{factor:m=2}=l||{},g=l?.nbPoints||2**Math.round(Math.log2(o*m)),C=new Js(i,g),c=new Js(i,g),{apodization:u,phaseCorrection:f={}}=e,{ph0:p,ph1:d,mode:h="no"}=f;for(let H=0;H<i;H++){let O=Ls({re:n[H],im:a?nm(s[H],-1):s[H]},{digitalFilterValue:r});if(Object.assign(O,_s(O,{digitalFilterValue:r})),u){let{re:x,im:P}=T(O,u);Object.assign(O,{re:x,im:P})}Object.assign(O,_t(O,{digitalFilterValue:r,nbPoints:g})),Object.assign(O,tm(O,{applyZeroShift:!0}));let D=(r-Math.round(r))*Math.PI*2;D>0&&Object.assign(O,Zs(O,0,-D)),h==="pk"&&p!==void 0&&d!==void 0&&Object.assign(O,Zs(O,p*Math.PI/180,d*Math.PI/180)),C.setRow(H,O.re),c.setRow(H,O.im)}return{re:C,im:c}}import{Matrix as st}from"ml-matrix";import{reimAbsolute as em,reimFFT as sm,reimPhaseCorrection as im,xMultiply as om}from"ml-spectra-processing";function Zt(t,e){let n={re:st.checkMatrix(t.re),im:st.checkMatrix(t.im)},s=n.re.rows,i=n.re.columns,{zeroFilling:o,acquisitionScheme:a,reverse:l}=e,{factor:r=2}=o||{},m=o?.nbPoints||2**Math.round(Math.log2(s*r)),g={...e,zeroFilling:{...o,nbPoints:m}},C={};if(a==="notPhaseSensitive"){let c=new st(m,i),u=new st(m,i);for(let f=0;f<i;f++){let p={re:n.re.getColumn(f),im:l||a==="notPhaseSensitive"?om(n.im.getColumn(f),-1):n.im.getColumn(f)},{re:d,im:h}=Us(p,g);c.setColumn(f,d),u.setColumn(f,h)}C.rr=c,C.ir=u}else for(let c in n){let u=new st(m,i),f=new st(m,i);for(let p=0;p<i;p++){let d=am(n[c],{acquisitionScheme:a,index:p,reverse:l}),{re:h,im:H}=Us(d,g);u.setColumn(p,h),f.setColumn(p,H)}c==="re"?(C.rr=u,C.ir=f):(C.ri=u,C.ii=f)}return C}function Us(t,e){let{acquisitionScheme:n,apodization:s,zeroFilling:i={},phaseCorrection:o={}}=e,{re:a,im:l}=T(t,s),{nbPoints:r=0}=i,m=sm(_t({re:a,im:l},{nbPoints:r}),{applyZeroShift:!["SEQ","TPPI"].some(u=>n===u)});e.phaseCorrection?.mode==="mc"&&Object.assign(m,{re:em(m),im:new Float64Array(r)});let{mode:g,ph0:C,ph1:c}=o;return g==="pk"&&C!==void 0&&c!==void 0&&Object.assign(m,im(m,C*Math.PI/180,c*Math.PI/180)),m}function am(t,e){let{acquisitionScheme:n,index:s}=e,i=e.reverse||n==="notPhaseSensitive",o=t.rows/2,a=new Float64Array(o),l=new Float64Array(o);switch(n?.toLocaleLowerCase()){case"seq":case"tppi":return{re:t.getColumn(s),im:new Float64Array(t.rows)};default:if(i)for(let r=0;r<o;r++)a[r]=t.get(2*r,s),l[r]=-t.get(2*r+1,s);else for(let r=0;r<o;r++)a[r]=t.get(2*r,s),l[r]=t.get(2*r+1,s)}if(n==="states-tppi")for(let 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e=new Array(t.rows);for(let n=0;n<t.rows;n++)e[n]=new Float64Array(t.getRow(n));return e}import rm from"cross-fetch";async function Gd(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/${mm(t)}/export?format=tsv`);let s,i=await rm(t);switch(n){case"tsv":s=gm(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=Et(a[r]);m&&l.ranges.push(m);break}default:throw new Error(`Unknown column kind: ${s.kinds[r]}`)}o.push(l)}return o}function mm(t){return t.replace(/.*\/(?<uuid>[^/]{20,50}).*/,"$<uuid>")}function gm(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 Qd=[{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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acetate"],smiles:"CC(=O)CC",ranges:[{signals:[{delta:20.45,assignment:"CH\u2083CO"}],from:20.445,to:20.455},{signals:[{delta:170.32,assignment:"CO"}],from:170.315,to:170.325},{signals:[{delta:60.3,assignment:"CH\u2082"}],from:60.294999999999995,to:60.305},{signals:[{delta:14.37,assignment:"CH\u2083"}],from:14.364999999999998,to:14.375}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["ethylene"],smiles:"C=C",ranges:[{signals:[{delta:123.09,assignment:"CH\u2082"}],from:123.08500000000001,to:123.095}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["ethylene glycol"],smiles:"OCCO",ranges:[{signals:[{delta:64.35,assignment:"CH\u2082"}],from:64.345,to:64.35499999999999}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["H grease"],smiles:"",ranges:[{signals:[{delta:30.45,assignment:"CH\u2082"}],from:30.445,to:30.455}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["hexamethylbenzene"],smiles:"CC1=C(C(=C(C(=C1C)C)C)C)C",ranges:[{signals:[{delta:131.88,assignment:"C"}],from:131.875,to:131.885},{signals:[{delta:16.71,assignment:"CH\u2083"}],from:16.705000000000002,to:16.715}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["n-hexane"],smiles:"CCCCCC",ranges:[{signals:[{delta:14.22,assignment:"CH\u2083"}],from:14.215,to:14.225000000000001},{signals:[{delta:23.33,assignment:"CH\u2082(2,5)"}],from:23.325,to:23.334999999999997},{signals:[{delta:32.34,assignment:"CH\u2082(3,4)"}],from:32.335,to:32.345000000000006}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["HMDSO"],smiles:"C[Si](C)(C)O[Si](C)(C)C",ranges:[{signals:[{delta:1.83,assignment:"CH\u2083"}],from:1.8250000000000002,to:1.835}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["HMPA"],smiles:"CN(C)P(=O)(N(C)C)N(C)C",ranges:[{signals:[{delta:36.89,assignment:"CH\u2083"}],from:36.885,to:36.895}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["imidazole"],smiles:"C1=CN=CN1",ranges:[{signals:[{delta:135.72,assignment:"CH(2)"}],from:135.715,to:135.725},{signals:[{delta:122.2,assignment:"CH(4,5)"}],from:122.19500000000001,to:122.205}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["methane"],smiles:"C",ranges:[{signals:[{delta:-4.9,assignment:"CH\u2084"}],from:-4.905,to:-4.8950000000000005}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["methanol"],smiles:"CO",ranges:[{signals:[{delta:49.64,assignment:"CH\u2083"}],from:49.635,to:49.645}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["nitromethane"],smiles:"C[N+](=O)[O-]",ranges:[{signals:[{delta:62.49,assignment:"CH\u2083"}],from:62.485,to:62.495000000000005}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["n-pentane"],smiles:"CCCCC",ranges:[{signals:[{delta:14.18,assignment:"CH\u2083"}],from:14.174999999999999,to:14.185},{signals:[{delta:23,assignment:"CH\u2082(2,4)"}],from:22.995,to:23.005},{signals:[{delta:34.87,assignment:"CH\u2082(3)"}],from:34.864999999999995,to:34.875}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["propane"],smiles:"CCC",ranges:[{signals:[{delta:16.6,assignment:"CH\u2083"}],from:16.595000000000002,to:16.605},{signals:[{delta:16.82,assignment:"CH\u2082"}],from:16.815,to:16.825}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["2-propanol"],smiles:"CC(O)C",ranges:[{signals:[{delta:25.7,assignment:"CH\u2083"}],from:25.695,to:25.705},{signals:[{delta:66.14,assignment:"CH"}],from:66.135,to:66.145}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["propylene"],smiles:"CC=C",ranges:[{signals:[{delta:19.27,assignment:"CH\u2083"}],from:19.265,to:19.275},{signals:[{delta:115.74,assignment:"CH\u2082"}],from:115.735,to:115.74499999999999},{signals:[{delta:134.02,assignment:"CH"}],from:134.01500000000001,to:134.025}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["pyridine"],smiles:"C1=CC=NC=C1",ranges:[{signals:[{delta:150.57,assignment:"CH(2,6)"}],from:150.565,to:150.575},{signals:[{delta:124.08,assignment:"CH(3,5)"}],from:124.075,to:124.085},{signals:[{delta:135.99,assignment:"CH(4)"}],from:135.985,to:135.995}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["pyrrole"],smiles:"C1=CNC=C1",ranges:[{signals:[{delta:118.03,assignment:"CH(2,5)"}],from:118.025,to:118.035},{signals:[{delta:107.74,assignment:"CH(3,4)"}],from:107.735,to:107.74499999999999}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["pyrrolidine"],smiles:"C1CCNC1",ranges:[{signals:[{delta:45.82,assignment:"CH\u2082(2,5)"}],from:45.815,to:45.825},{signals:[{delta:26.17,assignment:"CH\u2082(3,4)"}],from:26.165000000000003,to:26.175}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["silicone grease"],smiles:"",ranges:[{signals:[{delta:1.2,assignment:"CH\u2083"}],from:1.195,to:1.2049999999999998}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{delta:68.03,assignment:"CH\u2082(2,5)"}],from:68.025,to:68.035},{signals:[{delta:26.19,assignment:"CH\u2082(3,4)"}],from:26.185000000000002,to:26.195}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{delta:21.29,assignment:"CH\u2083"}],from:21.285,to:21.294999999999998},{signals:[{delta:138.24,assignment:"C(1)"}],from:138.235,to:138.245},{signals:[{delta:129.47,assignment:"CH(2,6)"}],from:129.465,to:129.475},{signals:[{delta:128.71,assignment:"CH(3,5)"}],from:128.705,to:128.715},{signals:[{delta:125.84,assignment:"CH(4)"}],from:125.83500000000001,to:125.845}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{delta:12.51,assignment:"CH\u2083"}],from:12.504999999999999,to:12.515},{signals:[{delta:47.18,assignment:"CH\u2082"}],from:47.175,to:47.185}],nucleus:"13C",solvent:"THF-d\u2088"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{delta:175.85,assignment:"CO"}],from:175.845,to:175.855},{signals:[{delta:20.91,assignment:"CH\u2083"}],from:20.905,to:20.915}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{delta:206.78,assignment:"CO"}],from:206.775,to:206.785},{signals:[{delta:31,assignment:"CH\u2083"}],from:30.995,to:31.005}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{delta:116.92,assignment:"CN"}],from:116.915,to:116.925},{signals:[{delta:2.03,assignment:"CH\u2083"}],from:2.025,to:2.0349999999999997}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["benzene"],smiles:"c1ccccc1",ranges:[{signals:[{delta:128.68,assignment:"CH"}],from:128.675,to:128.685}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["tert -butyl alcohol"],smiles:"CC(C)(C)O",ranges:[{signals:[{delta:69.11,assignment:"(CH\u2083)\u2083C"}],from:69.105,to:69.115},{signals:[{delta:31.46,assignment:"(CH\u2083)\u2083C"}],from:31.455000000000002,to:31.465}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["carbon dioxide"],smiles:"O=C=O",ranges:[{signals:[{delta:125.26,assignment:"CO\u2082"}],from:125.25500000000001,to:125.265}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["carbon disulfide"],smiles:"S=C=S",ranges:[{signals:[{delta:192.95,assignment:"CS\u2082"}],from:192.945,to:192.95499999999998}],nucleus:"13C",solvent:"CD\u2082Cl\u2082"},{names:["carbon 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grease"],smiles:"",ranges:[{signals:[{js:[],delta:.1,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:.095,to:.10500000000000001}],nucleus:"1H",solvent:"CD\u2083OD"},{names:["tetrahydrofuran"],smiles:"C1COCC1",ranges:[{signals:[{js:[],delta:3.71,assignment:"CH\u2082(2,5)",multiplicity:"m"}],integration:4,from:3.685,to:3.735},{signals:[{js:[],delta:1.87,assignment:"CH\u2082(3,4)",multiplicity:"m"}],integration:4,from:1.8450000000000002,to:1.895}],nucleus:"1H",solvent:"CD\u2083OD"},{names:["toluene"],smiles:"Cc1ccccc1",ranges:[{signals:[{js:[],delta:2.32,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.315,to:2.3249999999999997},{signals:[{js:[],delta:7.16,assignment:"CH(2,4,6)",multiplicity:"m"}],integration:3,from:7.135,to:7.1850000000000005},{signals:[{js:[],delta:7.16,assignment:"CH(3,5)",multiplicity:"m"}],integration:2,from:7.135,to:7.1850000000000005}],nucleus:"1H",solvent:"CD\u2083OD"},{names:["triethylamine"],smiles:"CCN(CC)CC",ranges:[{signals:[{js:[{coupling:7,multiplicity:"t"}],delta:1.05,assignment:"CH\u2083"}],integration:6,from:1.0275,to:1.0725},{signals:[{js:[{coupling:7,multiplicity:"q"}],delta:2.58,assignment:"CH\u2082"}],integration:4,from:2.54875,to:2.61125}],nucleus:"1H",solvent:"CD\u2083OD"},{names:["water"],smiles:"O",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["acetic acid"],smiles:"CC(=O)O",ranges:[{signals:[{js:[],delta:2.08,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.075,to:2.085}],nucleus:"1H",solvent:"D\u2082O"},{names:["acetone"],smiles:"CC(=O)C",ranges:[{signals:[{js:[],delta:2.22,multiplicity:"s",assignment:"CH\u2083"}],integration:6,from:2.2150000000000003,to:2.225}],nucleus:"1H",solvent:"D\u2082O"},{names:["acetonitrile"],smiles:"CC#N",ranges:[{signals:[{js:[],delta:2.06,multiplicity:"s",assignment:"CH\u2083"}],integration:3,from:2.055,to:2.065}],nucleus:"1H",solvent:"D\u2082O"},{names:["benzene"],smiles:"c1ccccc1",ranges:[],nucleus:"1H",solvent:"D\u2082O"},{names:["tert -butyl 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 Ks}from"linear-sum-assignment";import{Matrix as um}from"ml-matrix";import{gaussianFct as pm}from"ml-peak-shape-generator";import{xFindClosestIndex as $s,xMaxValue as fm}from"ml-spectra-processing";var{stringify:cm,parse:Cm}=JSON;function Vt(t){return Cm(cm(t))}function Qs(t,e,n={}){let s=Vt(t).sort((l,r)=>l.x-r.x),i=s.map(l=>l.x),{markSolventPeaks:o=!1,solventZoneExtension:a=1.2}=n;for(let l of e){let r=l.peaks?l.peaks:dm(l);r.sort((b,v)=>b.x-v.x);let m=$s(i,r[r.length-1].x+a),g=$s(i,r[0].x-a),C=s.filter((b,v)=>v>=g&&v<=m),c=[],u=[],f=[];for(let b of C){let{peaks:v,delta:N}=Gs(b,l,r),j=ym(v,C),R=0,A=0,M=0;for(let F=0;F<j.length;F++)A+=Math.abs(v[F].y-j[F].y),R+=Math.abs(v[F].x-j[F].x);j.length===0?(R=Number.MAX_SAFE_INTEGER,A=Number.MAX_SAFE_INTEGER,M=Number.MAX_SAFE_INTEGER):M=pm(Math.abs(l.delta-N),.5),c.push(A),u.push(R),f.push(M)}let[p,d,h]=[c,u,f].map(b=>{let v=fm(b);return v===0?1:v}),H=-1,O=Number.MAX_SAFE_INTEGER,D=[];for(let b=0;b<u.length;b++){let v=(c[b]/p+u[b]/d+1-f[b]/h)/3;D.push(v),O>v&&(H=b,O=v)}if(O<0||H<0)return new Error("There is not a correct match with the pattern"),s;let{peaks:x}=Gs(C[H],l,r),P=ti(x,C),{rowAssignments:y,gain:S}=Ks(P,{maximaze:!1});if(S<0)return new Error("The gain is below to zero"),s;if(o)for(let b of y)s[b+g].kind="solvent";else{y.sort((b,v)=>v-b);for(let b of y)s.splice(b+g,1)}}return s}function dm(t,e={}){let n=Q([t]),s=U(n),{frequency:i=400,maxClusterSize:o=8}=e;return s.clusters=$(s,{frequency:i,maxClusterSize:o}),V(s).filter(l=>l.x<1e3)}function Gs(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 ym(t,e){let n=ti(t,e),{rowAssignments:s,gain:i}=Ks(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 ti(t,e){let n=e.length,s=t.length,i=new um(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 hm}from"@lukeed/uuid";function H5(t,e,n={}){let{frequency:s=400}=n,i=Nt(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=Qs(o,e,{markSolventPeaks:!0}),l=Hm(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 d of a)if(d.signalID===m.id){let{signalID:h,rangeID:H,...O}=d;d.kind==="solvent"?C.push(O):g.push(O)}let c=g.length>0?dt({x:[],y:[]},g,{integralType:"peak",frequency:s}):[];C.sort((d,h)=>d.x-h.x);let u=C[0].x,f=C[C.length-1].x,p=dt({x:[],y:[]},C,{integralType:"peak",frequencyCluster:(f-u)*s,frequency:s});r.signals=[...ni(c),...ni(p),...r.signals.filter(d=>d.id!==m.id)]}return i}function Hm(t){let e=new Set;for(let n of t)n.kind==="solvent"&&e.add(n.signalID);return Array.from(e)}function ni(t){let e=[];for(let n of t){let s={id:hm(),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 $t(t){return X.find(e=>{let{label:n,value:s,names:i}=e;return[n,s,...i].includes(t.replace(/\./,""))})}function ei(t,e=[]){let n=$t(t);return n&&!e.includes(n.label)&&!e.includes(n.value)&&!n.names.some(s=>e.includes(s))}function j5(t,e=[]){if(t===void 0||t.length===0)return!1;let n=kt(t);return n.join("").length===t.length&&n.every(i=>ei(i,e))}function R5(t){let e=$t(t);if(!e)throw new Error(`multiplet ${t} is not supported`);let{value:n,label:s}=e;return t===s?n:s}var xn={};w(xn,{DOMAIN_UPDATE_RULES:()=>Om,apply:()=>xm,id:()=>si,isApplicable:()=>ii,name:()=>Dm,reduce:()=>bm});function On(t,e){let{lineBroadening:n,gaussBroadening:s,lineBroadeningCenter:i}=e,o=t.info?.digitalFilter||0,a=o>0?Math.floor(o):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 T({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 si="apodization",Dm="Apodization",Om={updateXDomain:!0,updateYDomain:!1};function xm(t,e){if(!ii(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===si);a&&(a.value={lineBroadening:n,gaussBroadening:s,lineBroadeningCenter:i})}let o=On(t,{lineBroadening:n,gaussBroadening:s,lineBroadeningCenter:i});t.data={...t.data,re:o.re,im:o.im}}function ii(t){return!!(t.info.isComplex&&t.info.isFid)}function bm(t,e){return{once:!0,reduce:e}}var bn={};w(bn,{DOMAIN_UPDATE_RULES:()=>jm,apply:()=>Nm,id:()=>Sm,isApplicable:()=>oi,name:()=>Pm,reduce:()=>Mm});import{xSequentialFill as vm}from"ml-spectra-processing";function it(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;if(n.length<a+o+i/2)throw new RangeError(`nbInputs should be at least ${2*Math.ceil((n.length-o)/2-i/4)}`);let m=2*Math.ceil((a+l)/2+i/4),g=new Float64Array(2*m);for(let u=0;u<m-r;u++)g.set([n[u],s[u]],u*2+r*2);ys(g,{nbInputs:a*2,nbCoefficients:i,nbPoints:l*2,output:g});let C=new Float64Array(n.length),c=new Float64Array(s.length);for(let u=0;u<2*l;u+=2)C[u>>1]=g[u],c[u>>1]=g[u+1];return o<0?(C.set(n.slice(0,n.length-l),l),c.set(s.slice(0,n.length-l),l)):(C.set(n.slice(o),l),c.set(s.slice(o),l)),{re:C,im:c}}var Sm="backwardLinearPrediction",Pm="Backward Linear Prediction Filter",jm={updateXDomain:!0,updateYDomain:!0};function Nm(t,e={}){if(!oi(t))throw new Error("Digital Filter is not applicable on this data");let{info:n,data:{re:s,im:i}}=t,{lpNumberOfCoefficients:o=0,tdOff:a=0}=n,{nbCoefficients:l=o,nbPoints:r=a/2,nbInputs:m=Math.floor(s.length-l-r)}=e,{re:g,im:C}=it({re:s,im:i},{nbCoefficients:l,nbInputs:m,nbPoints:r}),c=t.data.x;Object.assign(t.data,{re:g,im:C,x:r<0?vm({from:0,size:g.length,step:c[1]-c[0]}):c})}function oi(t){return!!(t.info.isComplex&&t.info.isFid)}function Mm(){return{once:!0,reduce:void 0}}var vn={};w(vn,{DOMAIN_UPDATE_RULES:()=>km,apply:()=>Tm,id:()=>wm,isApplicable:()=>ai,name:()=>Im,reduce:()=>Em});import Rm from"ml-airpls";import Am from"ml-baseline-correction-regression";import{xyEquallySpaced as Fm}from"ml-spectra-processing";var wm="baselineCorrection",Im="Baseline correction",km={updateXDomain:!1,updateYDomain:!1};function Tm(t,e){if(!ai(t))throw new Error("baselineCorrection not applicable on this 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gi(t){return!!(t.info.isComplex&&!t.info.isFid)}function Jm(){return{once:!1,reduce:null}}var Nn={};w(Nn,{DOMAIN_UPDATE_RULES:()=>$m,apply:()=>Gm,id:()=>Um,isApplicable:()=>Ci,name:()=>Vm,reduce:()=>Km});import{xySetYValue as ci,zonesNormalize as Zm}from"ml-spectra-processing";var Um="exclusionZones",Vm="Exclusion zones",$m={updateXDomain:!1,updateYDomain:!1};function Gm(t,e=[]){if(!Ci(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(ci({x:n,y:s},{zones:e}).y),t.data.im=i&&Float64Array.from(ci({x:n,y:s},{zones:e}).y)}function Ci(t){return!!t.info.isFt}function Km(t,e){return{once:!0,reduce:Zm(t.concat(e))}}var Mn={};w(Mn,{DOMAIN_UPDATE_RULES:()=>og,apply:()=>ag,id:()=>sg,isApplicable:()=>yi,name:()=>ig,reduce:()=>lg});import{reimFFT as tg,reimPhaseCorrection as ng,xMean as di,xMultiply as eg}from"ml-spectra-processing";import{xSequentialFill as Qm}from"ml-spectra-processing";function ui(t){return t===0?1:(t--,t|=t>>1,t|=t>>2,t|=t>>4,t|=t>>8,t|=t>>16,t+1)}function pi(t,e){let{x:n,re:s,im:i}=t.data,o=ui(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=Qm({from:n[0],size:o,step:n[1]-n[0]});t.data={...t.data,re:a,im:l,x:g}}function fi(t){return t!==0&&(t&t-1)===0}var sg="fft",ig="FFT",og={updateXDomain:!0,updateYDomain:!0};function ag(t){if(!yi(t))throw new Error("fft not applicable on this data");gg(t);let e=t.filters.some(o=>o.name==="digitalFilter"&&o.flag),{info:{aqMod:n}}=t;n===1&&mg(t,e),fi(t.data.x.length)||pi(t,e);let{data:s,info:i}=t;if(Object.assign(s,tg({re:s.re,im:i.reverse?eg(s.im,-1):s.im},{applyZeroShift:!0})),e){let{digitalFilter:o=0}=i,a=(o-Math.floor(o))*Math.PI*2;Object.assign(s,ng(s,0,-a,{reverse:!0}))}t.data.x=rg(t),t.info={...t.info,isFid:!1,isFt:!0}}function yi(t){return!!(t.info.isComplex&&t.info.isFid)}function lg(){return{once:!0,reduce:void 0}}function rg(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 mg(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=di(s.re.slice(i*.75>>0,i-n)),r=di(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 gg(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 Rn={};w(Rn,{DOMAIN_UPDATE_RULES:()=>pg,apply:()=>fg,id:()=>Cg,isApplicable:()=>hi,name:()=>ug,reduce:()=>dg});import{xSequentialFill as cg}from"ml-spectra-processing";function ot(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;if(n.length<a+o+i/2)throw new RangeError(`nbInputs should be at least ${2*Math.ceil((n.length-o)/2-i/4)}`);let m=2*Math.ceil((a+l)/2+i/4),g=new Float64Array(2*m),C=n.length-m+r;for(let f=0;f<m-r;f++)g.set([n[C+f],s[C+f]],2*f);hs(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 f=0;f<2*l;f+=2)c[c.length-1-(f>>1)]=g[g.length-2-f],u[c.length-1-(f>>1)]=g[g.length-1-f];return{re:c,im:u}}function at(t,e,n){let s=2*t,i=2*e;if(n===0){if(s<e)return 0;if(e<s&&s<i)return e;if(i<s)return n-e}return e<n?n-e:0}var Cg="backwardLinearPrediction",ug="Backward Linear Prediction Filter",pg={updateXDomain:!0,updateYDomain:!0};function fg(t,e={}){if(!hi(t))throw new Error("Digital Filter is not applicable on this 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t.kind===G.signal}function Un(t,e){return!t.signals.some(n=>n.kind===void 0||!e.includes(n.kind))}function nn(t){return t.signals&&Un(t,ht)}function oo(t,e=!1){let{values:n,options:s}=t.ranges,i=rt(n,"absolute",nn),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.integration||s.sum)/a.absolute}}t.ranges.values=Kt(n,"integration",o,nn),!s.isSumConstant&&!e&&(s.sum=rt(t.ranges.values,"integration",nn))}function ao(t){t.ranges.values=no(t.ranges.values,t,{checkIsExisting:!1,shiftTarget:"current"}),oo(t,!0)}import{v4 as Vn}from"@lukeed/uuid";function lo(t){let{data:e,info:n}=t,{minX:s,maxX:i,minY:o,maxY:a}=n.isFid?e.re:e.rr,l=Math.abs(i-s)/1e4,r=Math.abs(a-o)/1e4;return{x:l,y:r}}function ro(t){let e={x:0,y:0};if(t?.filters)for(let n of t.filters)n.name===E.shift2DX.id&&(e.x=n?.flag?n.value.shift:0),n.name===E.shift2DY.id&&(e.y=n?.flag?n.value.shift:0);return e}function mo(t,e,n){let 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 pC(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 fC(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 dC(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 go(t,e,n={}){let{checkIsExisting:s=!0,shiftTarget:i="origin"}=n,o=ro(e),a=lo(e),l=t;return s&&(l=t.filter(r=>!mo(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(f=>{let p=dC(f,i,o);return{...f,...p,id:f?.id||Vn()}})),{...pC(g,i,o),peaks:u,id:C||Vn(),kind:c||"signal"}});return{...r,id:r.id||Vn(),...fC(r,i,o),signals:m,kind:r.kind||G.signal}})}function co(t){t.zones.values=go(t.zones.values,t,{checkIsExisting:!1,shiftTarget:"current"})}function Co(t){t.data=t.info.dimension===1?Zi(t.originalData):Vi(t.originalData);let{originalInfo:e}=t;e&&(t.info={...e})}function Kn(t){t.info.dimension===1?(to(t),ao(t),Ki(t)):t.info.dimension===2&&co(t)}function hC(t,e=[],n={}){let{forceReapply:s=!1,filterIndex:i}=n,o=!1;for(let a of e){let l={name:a.name,label:E[a.name].name,value:a.value},r=uo(t,a.name),m="isDeleteAllow"in a?a.isDeleteAllow:!0;if(r){let g=E[a.name].reduce(r.value,l.value);g.once?(o||(o=!0),g.reduce!=null&&g.reduce!==void 0&&OC(t,r.id,g.reduce)):Gn(t,l,{isDeleteAllow:m,filterIndex:i})}else Gn(t,l,{isDeleteAllow:m,filterIndex:i})}if(s)$n(t);else if(o)e.length===1&&HC(t,e[0].name)?E[e[0].name].apply(t,e[0].value):$n(t);else for(let a of e)E[a.name].apply(t,a.value);Kn(t)}function HC(t,e){let n=t.filters.findIndex(s=>s.name===e);return t.filters.length===n+1}function uo(t,e){return t.filters.find(n=>n.name===e)}function $n(t,e){let n=e||t.filters;po(t,null,null,n)}function po(t,e,n,s){t.filters=t.filters.slice(0),e&&(t.filters=t.filters.map(o=>({...o,flag:o.id===e?n:o.flag}))),Co(t);let i=s||t.filters;for(let o=0;o<i.length;o++){let a=t.filters[o];if(t.filters[o]={...t.filters[o]},a.flag)try{E[a.name].apply(t,a.value)}catch(l){t.filters[o]={...t.filters[o],error:l.message}}}Kn(t)}function DC(t,e){t.filters=t.filters.slice(0).filter(n=>e?n.id!==e:!n.isDeleteAllow),Co(t);for(let n=0;n<t.filters.length;n++)if(t.filters[n]={...t.filters[n]},t.filters[n].flag){let{name:s,value:i}=t.filters[n];try{E[s].apply(t,i)}catch(o){t.filters[n]={...t.filters[n],error:o.message}}}Kn(t)}function Gn(t,e,n={}){let{filterIndex:s,isDeleteAllow:i=!0}=n,o=yC(),a={...e,id:o,flag:!0,isDeleteAllow:i};typeof s=="number"&&s!==-1?t.filters=[...t.filters.slice(0,s+1),a,...t.filters.slice(s+1)]:t.filters.push(a)}function OC(t,e,n){let s=t.filters.findIndex(i=>i.id===e);t.filters[s]={...t.filters[s],value:n}}export{G as DatumKind,E as Filters,fo as FiltersManager,X as MultiplicityPatterns,io as RangeUtilities,vC as SignalKinds,ht as SignalKindsToInclude,yn as XYAutoPeaksPickingWindowSizeError,T as apodization,On as apodizationFilter,Qd as carbonImpurities,Gt as checkIntegralKind,ei as checkMultiplet,j5 as checkMultiplicity,Ht as couplingACSPatterns,ct as couplingPatterns,$t as findMultiplet,uu as get13CAssignments,ou as get1HAssignments,dp as getAssignments,Gd as getDatabase,pn as getFrequency,Zn as getPeakDelta,lt as getShiftX,Qt as getSpectrumErrorValue,ne as impurities,ue as isEmptyMolecule,pe as isMolfileNotEmpty,$i as mapIntegrals,Qi as mapPeaks,no as mapRanges,go as mapZones,H5 as markSolventPeaks,tf as normalizeNucleus,_9 as optimizeSignals,YC as peakToXY,ee as peaksFilterImpurities,ie as peaksToXY,Y as predict,T1 as predictSpectra,n5 as protonImpurities,vt as rangeFromSignal,jp as rangesToACS,c9 as rangesToXY,Z1 as resurrect,jt as signalJoinCouplings,Mt as signalMultiplicityPattern,Ge as signals2DToZ,S1 as signalsToFID,St as signalsToRanges,Ft as signalsToXY,Ze as simulate1D,Qs as solventSuppression,kt as splitPatterns,R5 as translateMultiplet,Gi as updateIntegralsRelativeValues,ao as updateRanges,oo as updateRangesRelativeValues,ys as xBackwardLinearPrediction,hs as xForwardLinearPrediction,Ds as xyAutoPeaksPicking,Af as xyAutoRangesPicking,Ef as xyPeaksOptimization,Rs as xyzAutoSignalsPicking,Lf as xyzAutoZonesPicking,Zd as xyzBidimensionalFFT,cd as xyzJResAnalyzer};