nmr-processing 9.4.1 → 9.4.2-pre.1684301205

package/lib-esm/index.js

@@ -23,13 +23,13 @@ export * from './signals/optimizeSignals';
 export * from './signals/signalsToFID';
 export * from './signal/signalJoinCouplings';
 export * from './utilities/resurrect';
-export * from './utilities/splitPatterns';
 export * from './utilities/rangeFromSignal';
 export * from './utilities/getFrequency';
 export * from './xy/xyAutoPeaksPicking';
 export * from './xy/xyAutoRangesPicking';
 export * from './xy/xyPeaksOptimization';
 export * from './xyz/xyzAutoZonesPicking';
+export * from './xyz/xyzAutoSignalsPicking';
 export * from './xyz/xyzJResAnalyzer';
 export * from './databases/getDatabase';
 export * from './databases/carbonImpurities';
@@ -38,4 +38,9 @@ export * from './peaks/solventSuppression';
 export * from './ranges/markSolventSignal';
 export * from './apodization/apodization';
 export * from './constants/MultiplicityPatterns';
+export * from './multiplicity/findMultiplet';
+export * from './multiplicity/splitPatterns';
+export * from './multiplicity/checkMultiplet';
+export * from './multiplicity/checkMultiplicity';
+export * from './multiplicity/translateMultiplet';
 //# sourceMappingURL=index.js.map

package/lib-esm/index.js.map

@@ -1 +1 @@
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+{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,mBAAmB,CAAC;AAClC,cAAc,kBAAkB,CAAC;AAEjC,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,gCAAgC,CAAC;AAE/C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,6BAA6B,CAAC;AAE5C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AACvC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,0BAA0B,CAAC;AAEzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,6BAA6B,CAAC;AAC5C,cAAc,uBAAuB,CAAC;AAEtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAE7C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAE3C,cAAc,2BAA2B,CAAC;AAE1C,cAAc,kCAAkC,CAAC;AAEjD,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAC7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,kCAAkC,CAAC;AACjD,cAAc,mCAAmC,CAAC"}

package/lib-esm/multiplicity/checkMultiplet.js

@@ -0,0 +1,9 @@
+import { findMultiplet } from './findMultiplet';
+export function checkMultiplet(string, rejected = []) {
+    const multiplet = findMultiplet(string);
+    return (multiplet &&
+        !rejected.includes(multiplet.label) &&
+        !rejected.includes(multiplet.value) &&
+        !multiplet.names.some((name) => rejected.includes(name)));
+}
+//# sourceMappingURL=checkMultiplet.js.map

package/lib-esm/multiplicity/checkMultiplet.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"checkMultiplet.js","sourceRoot":"","sources":["../../src/multiplicity/checkMultiplet.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,aAAa,EAAE,MAAM,iBAAiB,CAAC;AAEhD,MAAM,UAAU,cAAc,CAAC,MAAc,EAAE,WAAqB,EAAE;IACpE,MAAM,SAAS,GAAG,aAAa,CAAC,MAAM,CAAC,CAAC;IACxC,OAAO,CACL,SAAS;QACT,CAAC,QAAQ,CAAC,QAAQ,CAAC,SAAS,CAAC,KAAK,CAAC;QACnC,CAAC,QAAQ,CAAC,QAAQ,CAAC,SAAS,CAAC,KAAK,CAAC;QACnC,CAAC,SAAS,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,QAAQ,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CACzD,CAAC;AACJ,CAAC"}

package/lib-esm/multiplicity/checkMultiplicity.js

@@ -0,0 +1,13 @@
+import { splitPatterns } from '..';
+import { checkMultiplet } from './checkMultiplet';
+export function checkMultiplicity(multiplicity, rejected = []) {
+    // options to determine whether a massive (m), for example, should be considered as rejected multiplicity
+    if (multiplicity === undefined || multiplicity.length === 0) {
+        return false;
+    }
+    const multiplets = splitPatterns(multiplicity);
+    const allIncluded = multiplets.join('').length === multiplicity.length;
+    return (allIncluded &&
+        multiplets.every((_multiplet) => checkMultiplet(_multiplet, rejected)));
+}
+//# sourceMappingURL=checkMultiplicity.js.map

package/lib-esm/multiplicity/checkMultiplicity.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"checkMultiplicity.js","sourceRoot":"","sources":["../../src/multiplicity/checkMultiplicity.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,aAAa,EAAE,MAAM,IAAI,CAAC;AAEnC,OAAO,EAAE,cAAc,EAAE,MAAM,kBAAkB,CAAC;AAElD,MAAM,UAAU,iBAAiB,CAC/B,YAAoB,EACpB,WAAqB,EAAE;IAEvB,yGAAyG;IACzG,IAAI,YAAY,KAAK,SAAS,IAAI,YAAY,CAAC,MAAM,KAAK,CAAC,EAAE;QAC3D,OAAO,KAAK,CAAC;KACd;IAED,MAAM,UAAU,GAAG,aAAa,CAAC,YAAY,CAAC,CAAC;IAC/C,MAAM,WAAW,GAAG,UAAU,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,MAAM,KAAK,YAAY,CAAC,MAAM,CAAC;IAEvE,OAAO,CACL,WAAW;QACX,UAAU,CAAC,KAAK,CAAC,CAAC,UAAU,EAAE,EAAE,CAAC,cAAc,CAAC,UAAU,EAAE,QAAQ,CAAC,CAAC,CACvE,CAAC;AACJ,CAAC"}

package/lib-esm/multiplicity/findMultiplet.js

@@ -0,0 +1,8 @@
+import { MultiplicityPatterns } from '..';
+export function findMultiplet(name) {
+    return MultiplicityPatterns.find((multiplet) => {
+        const { label, value, names } = multiplet;
+        return [label, value, ...names].includes(name);
+    });
+}
+//# sourceMappingURL=findMultiplet.js.map

package/lib-esm/multiplicity/findMultiplet.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"findMultiplet.js","sourceRoot":"","sources":["../../src/multiplicity/findMultiplet.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,oBAAoB,EAAE,MAAM,IAAI,CAAC;AAE1C,MAAM,UAAU,aAAa,CAAC,IAAY;IACxC,OAAO,oBAAoB,CAAC,IAAI,CAAC,CAAC,SAAS,EAAE,EAAE;QAC7C,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,KAAK,EAAE,GAAG,SAAS,CAAC;QAC1C,OAAO,CAAC,KAAK,EAAE,KAAK,EAAE,GAAG,KAAK,CAAC,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC;IACjD,CAAC,CAAC,CAAC;AACL,CAAC"}

package/lib-esm/{utilities → multiplicity}/joinPatterns.js

@@ -1,6 +1,6 @@
-import { couplingPatterns } from '../constants/couplingPatterns';
+import { couplingACSPatterns, couplingPatterns, } from '../constants/couplingPatterns';
 import { couplingValues } from '../constants/couplingValues';
-export function joinPatterns(patterns) {
+export function joinPatterns(patterns, options) {
     const sum = patterns.reduce((sum, pattern) => {
         if (isNaN(couplingValues[pattern])) {
             throw new Error(`pattern ${pattern} is not in ${Object.keys(couplingValues).join(' ')}`);
@@ -10,6 +10,6 @@ export function joinPatterns(patterns) {
     if (!couplingPatterns[sum]) {
         throw new Error("The joined pattern doesn't exist");
     }
-    return couplingPatterns[sum];
+    return (options === null || options === void 0 ? void 0 : options.acsFormat) ? couplingACSPatterns[sum] : couplingPatterns[sum];
 }
 //# sourceMappingURL=joinPatterns.js.map

package/lib-esm/multiplicity/joinPatterns.js.map

@@ -0,0 +1 @@
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package/lib-esm/multiplicity/splitPatterns.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"splitPatterns.js","sourceRoot":"","sources":["../../src/multiplicity/splitPatterns.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,oBAAoB,EAAE,MAAM,mCAAmC,CAAC;AAEzE,IAAI,gBAAgB,GAAa,EAAE,CAAC;AACpC,KAAK,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,KAAK,EAAE,IAAI,oBAAoB,EAAE;IAC1D,gBAAgB,CAAC,IAAI,CAAC,KAAK,EAAE,KAAK,EAAE,GAAG,KAAK,CAAC,CAAC;CAC/C;AACD,gBAAgB,GAAG,gBAAgB,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,MAAM,GAAG,CAAC,CAAC,MAAM,CAAC,CAAC;AAExE,MAAM,UAAU,aAAa,CAAC,SAAiB;IAC7C,IAAI,OAAO,CAAC,IAAI,CAAC,SAAS,CAAC;QAAE,OAAO,EAAE,CAAC;IACvC,MAAM,MAAM,GAAG,IAAI,MAAM,CAAC,gBAAgB,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,GAAG,CAAC,CAAC;IAC3D,IAAI,MAAM,GAAG,SAAS,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC;IACrC,IAAI,MAAM;QAAE,OAAO,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,IAAI,EAAE,CAAC,CAAC;IACvD,OAAO,CAAC,SAAS,CAAC,CAAC;AACrB,CAAC"}

package/lib-esm/multiplicity/translateMultiplet.js

@@ -0,0 +1,10 @@
+import { findMultiplet } from './findMultiplet';
+export function translateMultiplet(name) {
+    const multiplet = findMultiplet(name);
+    if (!multiplet) {
+        throw new Error(`multiplet ${name} is not supported`);
+    }
+    const { value, label } = multiplet;
+    return name === label ? value : label;
+}
+//# sourceMappingURL=translateMultiplet.js.map

package/lib-esm/multiplicity/translateMultiplet.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"translateMultiplet.js","sourceRoot":"","sources":["../../src/multiplicity/translateMultiplet.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,aAAa,EAAE,MAAM,iBAAiB,CAAC;AAEhD,MAAM,UAAU,kBAAkB,CAAC,IAAY;IAC7C,MAAM,SAAS,GAAG,aAAa,CAAC,IAAI,CAAC,CAAC;IAEtC,IAAI,CAAC,SAAS,EAAE;QACd,MAAM,IAAI,KAAK,CAAC,aAAa,IAAI,mBAAmB,CAAC,CAAC;KACvD;IACD,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,GAAG,SAAS,CAAC;IACnC,OAAO,IAAI,KAAK,KAAK,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,KAAK,CAAC;AACxC,CAAC"}

package/lib-esm/ranges/rangesToACS.js

@@ -158,6 +158,7 @@ function pushmultiplicityFromSignal(signal, parenthesis) {
     let multiplicity = signal.multiplicity;
     if (!multiplicity) {
         let joinedCouplings = signalJoinCouplings(signal, {
+            acsFormat: true,
             tolerance: 0.05,
             ignoreDiaIDs: true,
         });

package/lib-esm/ranges/rangesToACS.js.map

@@ -1 +1 @@
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package/lib-esm/signal/signalJoinCouplings.js

@@ -1,5 +1,5 @@
 import sum from 'ml-array-sum';
-import { joinPatterns } from '../utilities/joinPatterns';
+import { joinPatterns } from '../multiplicity/joinPatterns';
 const localeCompare = (a, b) => a.localeCompare(b);
 const localeCompareJcouplingKeys = (a, b) => {
     const aa = `${a.diaIDs.sort(localeCompare).join(' ')}`;
@@ -14,19 +14,20 @@ const takeCareDiaIDs = (a, b, tolerance) => localeCompareJcouplingKeys(a, b) ===
  * If pathLength is specified and is not always the same this property will be removed.
  */
 export function signalJoinCouplings(signal, options = {}) {
-    const { tolerance = 0.05, ignoreDiaIDs = false } = options;
+    const { tolerance = 0.05, ignoreDiaIDs = false, acsFormat = false } = options;
     if (!signal.js || signal.js.length < 2)
         return signal;
     if (ignoreDiaIDs) {
         checkJs(signal);
-        return groupJCouplings(signal, areThanClose, tolerance);
+        return groupJCouplings(signal, areThanClose, { tolerance, acsFormat });
     }
     else {
         checkJsAndDiaID(signal);
-        return groupJCouplings(signal, takeCareDiaIDs, tolerance);
+        return groupJCouplings(signal, takeCareDiaIDs, { tolerance, acsFormat });
     }
 }
-function groupJCouplings(signal, comparator, tolerance) {
+function groupJCouplings(signal, comparator, options) {
+    const { tolerance, acsFormat } = options;
     signal.js.sort((a, b) => b.coupling - a.coupling);
     let currentGroup = [signal.js[0]];
     let groups = [currentGroup];
@@ -58,7 +59,7 @@ function groupJCouplings(signal, comparator, tolerance) {
         let distances = distinctValues(group.map((group) => group.pathLength));
         let multiplicity = joinPatterns(group
             .filter((group) => group.multiplicity)
-            .map((group) => group.multiplicity));
+            .map((group) => group.multiplicity), { acsFormat });
         let newJ = {
             coupling,
             multiplicity,

package/lib-esm/signal/signalJoinCouplings.js.map

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package/lib-esm/signal/signalMultiplicityPattern.js

@@ -1,13 +1,17 @@
+import { selectACSPattern } from '../utilities/selectACSPattern';
 /**
  * Return
  * @param {*} signal
  */
-export function signalMultiplicityPattern(signal) {
+export function signalMultiplicityPattern(signal, options) {
     let js = signal.js;
     let pattern = '';
     if (js && js.length > 0) {
         for (let coupling of js) {
-            pattern += coupling.multiplicity;
+            const { multiplicity = '' } = coupling;
+            pattern += (options === null || options === void 0 ? void 0 : options.acsFormat)
+                ? selectACSPattern(multiplicity)
+                : multiplicity;
         }
     }
     else if (signal.delta) {

package/lib-esm/signal/signalMultiplicityPattern.js.map

@@ -1 +1 @@
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+{"version":3,"file":"signalMultiplicityPattern.js","sourceRoot":"","sources":["../../src/signal/signalMultiplicityPattern.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AACjE;;;GAGG;AAEH,MAAM,UAAU,yBAAyB,CACvC,MAAmB,EACnB,OAAiC;IAEjC,IAAI,EAAE,GAAG,MAAM,CAAC,EAAE,CAAC;IACnB,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,IAAI,EAAE,IAAI,EAAE,CAAC,MAAM,GAAG,CAAC,EAAE;QACvB,KAAK,IAAI,QAAQ,IAAI,EAAE,EAAE;YACvB,MAAM,EAAE,YAAY,GAAG,EAAE,EAAE,GAAG,QAAQ,CAAC;YACvC,OAAO,IAAI,CAAA,OAAO,aAAP,OAAO,uBAAP,OAAO,CAAE,SAAS;gBAC3B,CAAC,CAAC,gBAAgB,CAAC,YAAY,CAAC;gBAChC,CAAC,CAAC,YAAY,CAAC;SAClB;KACF;SAAM,IAAI,MAAM,CAAC,KAAK,EAAE;QACvB,OAAO,GAAG,EAAE,CAAC;KACd;SAAM;QACL,OAAO,GAAG,GAAG,CAAC;KACf;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}

package/lib-esm/utilities/normalizeNucleus.js

@@ -0,0 +1,18 @@
+import { gyromagneticRatio } from 'gyromagnetic-ratio';
+import { nucleusSymbolMap } from './nucleusMap';
+export function normilizeNucleus(name) {
+    if (gyromagneticRatio[name]) {
+        return name;
+    }
+    const massNumber = name.replace(/\D/g, '');
+    const atomName = name.replace(/\d*\W*/g, '').toLowerCase();
+    const nucleusName = atomName.length > 1
+        ? nucleusSymbolMap[atomName]
+        : atomName.toUpperCase();
+    const symbol = `${massNumber}${nucleusName}`;
+    if (!gyromagneticRatio[symbol]) {
+        throw new Error(`nucleus ${name} is not supported`);
+    }
+    return symbol;
+}
+//# sourceMappingURL=normalizeNucleus.js.map

package/lib-esm/utilities/normalizeNucleus.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"normalizeNucleus.js","sourceRoot":"","sources":["../../src/utilities/normalizeNucleus.ts"],"names":[],"mappings":"AAAA,OAAO,EAAU,iBAAiB,EAAE,MAAM,oBAAoB,CAAC;AAE/D,OAAO,EAAe,gBAAgB,EAAE,MAAM,cAAc,CAAC;AAE7D,MAAM,UAAU,gBAAgB,CAAC,IAAY;IAC3C,IAAI,iBAAiB,CAAC,IAAc,CAAC,EAAE;QACrC,OAAO,IAAI,CAAC;KACb;IAED,MAAM,UAAU,GAAG,IAAI,CAAC,OAAO,CAAC,KAAK,EAAE,EAAE,CAAC,CAAC;IAC3C,MAAM,QAAQ,GAAG,IAAI,CAAC,OAAO,CAAC,SAAS,EAAE,EAAE,CAAC,CAAC,WAAW,EAAE,CAAC;IAE3D,MAAM,WAAW,GACf,QAAQ,CAAC,MAAM,GAAG,CAAC;QACjB,CAAC,CAAC,gBAAgB,CAAC,QAAuB,CAAC;QAC3C,CAAC,CAAC,QAAQ,CAAC,WAAW,EAAE,CAAC;IAE7B,MAAM,MAAM,GAAG,GAAG,UAAU,GAAG,WAAW,EAAE,CAAC;IAC7C,IAAI,CAAC,iBAAiB,CAAC,MAAgB,CAAC,EAAE;QACxC,MAAM,IAAI,KAAK,CAAC,WAAW,IAAI,mBAAmB,CAAC,CAAC;KACrD;IAED,OAAO,MAAM,CAAC;AAChB,CAAC"}

package/lib-esm/utilities/nucleusMap.js

@@ -0,0 +1,19 @@
+export const nucleusSymbolMap = {
+    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',
+};
+//# sourceMappingURL=nucleusMap.js.map

package/lib-esm/utilities/nucleusMap.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"nucleusMap.js","sourceRoot":"","sources":["../../src/utilities/nucleusMap.ts"],"names":[],"mappings":"AAsBA,MAAM,CAAC,MAAM,gBAAgB,GAAqB;IAChD,MAAM,EAAE,IAAI;IACZ,QAAQ,EAAE,GAAG;IACb,MAAM,EAAE,IAAI;IACZ,OAAO,EAAE,IAAI;IACb,MAAM,EAAE,GAAG;IACX,QAAQ,EAAE,GAAG;IACb,MAAM,EAAE,GAAG;IACX,QAAQ,EAAE,GAAG;IACb,MAAM,EAAE,IAAI;IACZ,QAAQ,EAAE,IAAI;IACd,OAAO,EAAE,IAAI;IACb,UAAU,EAAE,GAAG;IACf,IAAI,EAAE,IAAI;IACV,MAAM,EAAE,IAAI;IACZ,IAAI,EAAE,IAAI;IACV,KAAK,EAAE,IAAI;CACZ,CAAC"}

package/lib-esm/utilities/resurrectRange.js

@@ -1,6 +1,6 @@
+import { splitPatterns } from '../multiplicity/splitPatterns';
 import { rangeFromSignal } from './rangeFromSignal';
 import { splitParenthesis } from './splitParenthesis';
-import { splitPatterns } from './splitPatterns';
 export function resurrectRange(part, options = {}) {
     const { nucleus = '1h', frequency = 400 } = options;
     const split = splitParenthesis(part);

package/lib-esm/utilities/resurrectRange.js.map

@@ -1 +1 @@
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+{"version":3,"file":"resurrectRange.js","sourceRoot":"","sources":["../../src/utilities/resurrectRange.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,aAAa,EAAE,MAAM,+BAA+B,CAAC;AAI9D,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AACpD,OAAO,EAAE,gBAAgB,EAAE,MAAM,oBAAoB,CAAC;AAEtD,MAAM,UAAU,cAAc,CAAC,IAAY,EAAE,UAAe,EAAE;IAC5D,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,KAAK,GAAG,gBAAgB,CAAC,IAAI,CAAC,CAAC;IACrC,IAAI,CAAC,KAAK,CAAC,MAAM;QAAE,OAAO;IAE1B,MAAM,WAAW,GAAG,2CAA2C,CAAC,IAAI,CAClE,KAAK,CAAC,MAAM,CACb,CAAC;IAEF,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,CAAC,MAAM;QAAE,OAAO;IAEhD,MAAM,QAAQ,GAAG,WAAW,CAAC,MAAM,CAAC,EAAE,KAAK,EAAE,CAAC;IAE9C,MAAM,IAAI,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;IAC7C,MAAM,EAAE,GAAG,QAAQ,CAAC,CAAC,CAAC,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;IAC3D,MAAM,WAAW,GAAG,KAAK,CAAC,MAAM,CAAC,KAAK,CAAC,OAAO,CAAC,CAAC;IAChD,IAAI,MAAM,GAAgB,EAAE,KAAK,EAAE,GAAG,EAAE,EAAE,EAAE,EAAE,EAAE,CAAC;IACjD,IAAI,KAAK,GAAa,EAAE,IAAI,EAAE,EAAE,EAAE,OAAO,EAAE,CAAC,MAAM,CAAC,EAAE,CAAC;IAEtD,MAAM,gBAAgB,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CACxD,IAAI,CAAC,KAAK,CAAC,WAAW,CAAC,CACxB,CAAC;IACF,IAAI,gBAAgB,CAAC,MAAM,KAAK,CAAC,EAAE;QACjC,KAAK,CAAC,WAAW,GAAG,MAAM,CAAC,gBAAgB,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,EAAE,EAAE,CAAC,CAAC,CAAC;KAClE;IAED,MAAM,iBAAiB,GAAG,WAAW,CAAC,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CACzD,IAAI,CAAC,KAAK,CAAC,qBAAqB,CAAC,CAClC,CAAC;IACF,IAAI,iBAAiB,CAAC,MAAM,KAAK,CAAC,EAAE;QAClC,MAAM,YAAY,GAAG,iBAAiB,CAAC,CAAC,CAAC,CAAC;QAC1C,IAAI,YAAY,KAAK,GAAG,EAAE;YACxB,IAAI,QAAQ,EAAE;gBACZ,eAAe;gBACf,MAAM,CAAC,KAAK,GAAG,CAAC,IAAI,GAAG,EAAE,CAAC,GAAG,CAAC,CAAC;gBAC/B,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;aACpC;iBAAM;gBACL,mBAAmB;gBACnB,MAAM,CAAC,KAAK,GAAG,IAAI,CAAC;gBACpB,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;aACpC;SACF;aAAM,IAAI,CAAC,QAAQ,EAAE;YACpB,mBAAmB;YACnB,MAAM,CAAC,KAAK,GAAG,IAAI,CAAC;YACpB,MAAM,CAAC,YAAY,GAAG,YAAY,CAAC;SACpC;KACF;IAED,MAAM,UAAU,GAAG,WAAW;SAC3B,MAAM,CAAC,CAAC,IAAS,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,kBAAkB,CAAC,CAAC;SACrD,GAAG,CAAC,CAAC,SAAiB,EAAE,EAAE,CAAC,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,UAAU,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC;IAEzE,MAAM,cAAc,GAAG,aAAa,CAAC,MAAM,CAAC,YAAY,IAAI,EAAE,CAAC,CAAC;IAChE,IAAI,cAAc,CAAC,MAAM,KAAK,UAAU,CAAC,MAAM,EAAE;QAC/C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC9C,IAAI,CAAC,MAAM,CAAC,EAAE,EAAE;gBACd,MAAM,IAAI,KAAK,CAAC,mBAAmB,CAAC,CAAC;aACtC;YACD,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC;gBACb,QAAQ,EAAE,UAAU,CAAC,CAAC,CAAC;gBACvB,YAAY,EAAE,cAAc,CAAC,CAAC,CAAC;aAChC,CAAC,CAAC;SACJ;KACF;IAED,IAAI,KAAK,CAAC,IAAI,KAAK,KAAK,CAAC,EAAE,EAAE;QAC3B,KAAK,GAAG,EAAE,GAAG,KAAK,EAAE,GAAG,eAAe,CAAC,MAAM,EAAE,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,CAAC;KAC1E;IAED,OAAO,KAAK,CAAC;AACf,CAAC"}

package/lib-esm/utilities/selectACSPattern.js

@@ -0,0 +1,10 @@
+import { couplingACSPatterns } from '..';
+import { couplingValues } from '../constants/couplingValues';
+export function selectACSPattern(pattern) {
+    const multiplicity = couplingValues[pattern];
+    if (!multiplicity) {
+        throw new Error(`multiplicity pattern ${pattern} is not supported`);
+    }
+    return couplingACSPatterns[multiplicity];
+}
+//# sourceMappingURL=selectACSPattern.js.map

package/lib-esm/utilities/selectACSPattern.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"selectACSPattern.js","sourceRoot":"","sources":["../../src/utilities/selectACSPattern.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,mBAAmB,EAAE,MAAM,IAAI,CAAC;AACzC,OAAO,EAAE,cAAc,EAAE,MAAM,6BAA6B,CAAC;AAE7D,MAAM,UAAU,gBAAgB,CAAC,OAAe;IAC9C,MAAM,YAAY,GAAG,cAAc,CAAC,OAAO,CAAC,CAAC;IAC7C,IAAI,CAAC,YAAY,EAAE;QACjB,MAAM,IAAI,KAAK,CAAC,wBAAwB,OAAO,mBAAmB,CAAC,CAAC;KACrE;IACD,OAAO,mBAAmB,CAAC,YAAY,CAAC,CAAC;AAC3C,CAAC"}

package/lib-esm/xyz/Data2D.js

@@ -0,0 +1,2 @@
+export {};
+//# sourceMappingURL=Data2D.js.map

package/lib-esm/xyz/Data2D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"Data2D.js","sourceRoot":"","sources":["../../src/xyz/Data2D.ts"],"names":[],"mappings":""}

package/lib-esm/xyz/util/formatZone.js.map

@@ -1 +1 @@
-{"version":3,"file":"formatZone.js","sourceRoot":"","sources":["../../../src/xyz/util/formatZone.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAIhD,MAAM,UAAU,WAAW,CAAC,OAA4B;IACtD,IAAI,KAAK,GAAoB,EAAE,CAAC;IAChC,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACpC,IAAI,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACpC,KAAK,MAAM,IAAI,IAAI,MAAM,CAAC,KAAK,IAAI,EAAE,EAAE;YACrC,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;SACF;QACD,KAAK,CAAC,IAAI,CAAC;YACT,EAAE,EAAE,UAAU,EAAE;YAChB,CAAC,EAAE;gBACD,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC;gBAChB,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC;aACf;YACD,CAAC,EAAE;gBACD,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC;gBAChB,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC;aACf;YACD,OAAO,EAAE,CAAC,MAAM,CAAC;SAClB,CAAC,CAAC;KACJ;IACD,OAAO,KAAK,CAAC;AACf,CAAC"}
+{"version":3,"file":"formatZone.js","sourceRoot":"","sources":["../../../src/xyz/util/formatZone.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAKhD,MAAM,UAAU,WAAW,CAAC,OAA4B;IACtD,IAAI,KAAK,GAAoB,EAAE,CAAC;IAChC,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACpC,IAAI,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACpC,KAAK,MAAM,IAAI,IAAI,MAAM,CAAC,KAAK,IAAI,EAAE,EAAE;YACrC,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;SACF;QACD,KAAK,CAAC,IAAI,CAAC;YACT,EAAE,EAAE,UAAU,EAAE;YAChB,CAAC,EAAE;gBACD,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC;gBAChB,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC;aACf;YACD,CAAC,EAAE;gBACD,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC;gBAChB,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC;aACf;YACD,OAAO,EAAE,CAAC,MAAM,CAAC;SAClB,CAAC,CAAC;KACJ;IACD,OAAO,KAAK,CAAC;AACf,CAAC"}

package/lib-esm/xyz/util/padData.js

@@ -0,0 +1,31 @@
+import Matrix from 'ml-matrix';
+export function padData(spectraData, options) {
+    let { minX, maxX, minY, maxY } = spectraData;
+    const width = options.width;
+    let nbPoints = spectraData.z[0].length;
+    let nbSubSpectra = spectraData.z.length;
+    let yInterval = (maxY - minY) / (nbSubSpectra - 1);
+    let xInterval = (maxX - minX) / (nbPoints - 1);
+    let yDiff = width - nbSubSpectra;
+    let xDiff = Math.max(width - nbPoints, 0);
+    if (xDiff % 2)
+        xDiff++;
+    if (yDiff % 2)
+        yDiff++;
+    let xOffset = xDiff / 2;
+    let yOffset = yDiff / 2;
+    let newMatrix = Matrix.zeros(nbSubSpectra + yDiff, nbPoints + xDiff);
+    for (let i = 0; i < nbSubSpectra; i++) {
+        for (let j = 0; j < nbPoints; j++) {
+            newMatrix.set(i + yOffset, j + xOffset, spectraData.z[i][j]);
+        }
+    }
+    return {
+        z: newMatrix.to2DArray(),
+        minX: minX - xOffset * xInterval,
+        maxX: maxX + xOffset * xInterval,
+        minY: minY - yOffset * yInterval,
+        maxY: maxY + yOffset * yInterval,
+    };
+}
+//# sourceMappingURL=padData.js.map

package/lib-esm/xyz/util/padData.js.map

@@ -0,0 +1 @@
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package/lib-esm/xyz/xyzAutoSignalsPicking.js

@@ -0,0 +1,163 @@
+import { v4 as generateID } from '@lukeed/uuid';
+import * as convolution from 'ml-matrix-convolution';
+import * as matrixPeakFinders from 'ml-matrix-peaks-finder';
+import simpleClustering from 'ml-simple-clustering';
+import { addMissingIDs } from '../peaks/util/addMissingIDs';
+import { determineRealTop } from '../peaks/util/determineRealTop';
+import { getKernel } from '../peaks/util/getKernel';
+import * as PeakOptimizer from '../peaks/util/peakOptimizer';
+import { padData } from './util/padData';
+const smallFilter = [
+    [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],
+];
+export function xyzAutoSignalsPicking(spectraData, options) {
+    let { sizeToPad = 14, realTopDetection = true, thresholdFactor = 0.5, nuclei = ['1H', '1H'], observedFrequencies, enhanceSymmetry = false, clean = true, maxPercentCutOff = 0.03, tolerances = [24, 24], convolutionByFFT = true, kernel: kernelOptions, } = options;
+    if (!Array.isArray(observedFrequencies) &&
+        !ArrayBuffer.isView(observedFrequencies)) {
+        throw new Error('observedFrequencies is mandatory');
+    }
+    thresholdFactor = thresholdFactor === 0 ? 1 : Math.abs(thresholdFactor);
+    let nbPoints = spectraData.z[0].length;
+    let nbSubSpectra = spectraData.z.length;
+    if (nbSubSpectra < sizeToPad) {
+        spectraData = padData(spectraData, { width: sizeToPad });
+        nbPoints = spectraData.z[0].length;
+        nbSubSpectra = spectraData.z.length;
+    }
+    let absoluteData = new Float64Array(nbPoints * nbSubSpectra);
+    let originalData = new Float64Array(nbPoints * nbSubSpectra);
+    for (let iSubSpectra = 0; iSubSpectra < nbSubSpectra; iSubSpectra++) {
+        let spectrum = spectraData.z[iSubSpectra];
+        for (let iCol = 0; iCol < nbPoints; iCol++) {
+            let index = iSubSpectra * nbPoints + iCol;
+            absoluteData[index] = Math.abs(spectrum[iCol]);
+            originalData[index] = spectrum[iCol]; //@todo pensar si se puede evitar originalData
+        }
+    }
+    const kernel = kernelOptions ? getKernel(kernelOptions) : smallFilter;
+    let convolutedSpectrum = convolutionByFFT
+        ? convolution.fft(absoluteData, kernel, {
+            rows: nbSubSpectra,
+            cols: nbPoints,
+        })
+        : convolution.direct(absoluteData, kernel, {
+            rows: nbSubSpectra,
+            cols: nbPoints,
+        });
+    let peaksMC1 = matrixPeakFinders.findPeaks2DRegion(absoluteData, {
+        originalData,
+        filteredData: convolutedSpectrum,
+        rows: nbSubSpectra,
+        cols: nbPoints,
+        nStdDev: thresholdFactor,
+    });
+    if (clean) {
+        // Remove peaks with less than x% of the intensity of the highest peak
+        peaksMC1 = PeakOptimizer.clean(peaksMC1, maxPercentCutOff);
+    }
+    let signals = createSignals2D(addMissingIDs(peaksMC1), {
+        nRows: nbSubSpectra,
+        nCols: nbPoints,
+        minX: spectraData.minX,
+        maxX: spectraData.maxX,
+        minY: spectraData.minY,
+        maxY: spectraData.maxY,
+        absoluteData,
+        originalData,
+        tolerances,
+        nuclei,
+        observedFrequencies,
+        realTopDetection,
+    });
+    if (enhanceSymmetry) {
+        signals = PeakOptimizer.enhanceSymmetry(signals);
+    }
+    return signals;
+}
+function createSignals2D(peaks, options) {
+    let { nCols, nRows, absoluteData, originalData, observedFrequencies, tolerances, nuclei, realTopDetection, minY, maxY, minX, maxX, } = options;
+    let [nucleusX, nucleusY] = nuclei;
+    let [toleranceX, toleranceY] = tolerances;
+    let [observeFrequencyX, observeFrequencyY] = observedFrequencies;
+    let dy = (maxY - minY) / (nRows - 1);
+    let dx = (maxX - minX) / (nCols - 1);
+    if (realTopDetection) {
+        peaks = determineRealTop(peaks, {
+            nCols,
+            absoluteData,
+            originalData,
+            minX,
+            maxX,
+            minY,
+            maxY,
+        });
+    }
+    for (let i = peaks.length - 1; i >= 0; i--) {
+        let { x, y } = peaks[i];
+        peaks[i].x = minX + dx * x;
+        peaks[i].y = minY + dy * y;
+        peaks[i].minX = minX + dx * peaks[i].minX;
+        peaks[i].minY = minY + dy * peaks[i].minY;
+        peaks[i].maxX = minX + dx * peaks[i].maxX;
+        peaks[i].maxY = minY + dy * peaks[i].maxY;
+        // Still having problems to correctly detect peaks on those areas. So I'm removing everything there.
+    }
+    // The connectivity matrix is an square and symmetric matrix, so we'll only store the upper diagonal in an
+    // array like form
+    let connectivity = [];
+    for (let i = 0; i < peaks.length; i++) {
+        for (let j = i; j < peaks.length; j++) {
+            if (Math.abs(peaks[i].x - peaks[j].x) * observeFrequencyX < toleranceX &&
+                Math.abs(peaks[i].y - peaks[j].y) * observeFrequencyY < toleranceY) {
+                // 24*24Hz We cannot distinguish peaks with less than 20 Hz of separation
+                connectivity.push(1);
+            }
+            else {
+                connectivity.push(0);
+            }
+        }
+    }
+    let clusters = simpleClustering(connectivity);
+    let signals = [];
+    if (clusters) {
+        for (const cluster of clusters) {
+            let signal = {
+                id: generateID(),
+                x: {
+                    delta: 0,
+                    nucleus: nucleusX,
+                    resolution: dx,
+                },
+                y: {
+                    delta: 0,
+                    nucleus: nucleusY,
+                    resolution: dy,
+                },
+            };
+            let peaks2D = [];
+            let sumZ = 0;
+            for (let jPeak = 0; jPeak < cluster.length; jPeak++) {
+                if (cluster[jPeak] === 1) {
+                    peaks2D.push(peaks[jPeak]);
+                    signal.x.delta += peaks[jPeak].x * peaks[jPeak].z;
+                    signal.y.delta += peaks[jPeak].y * peaks[jPeak].z;
+                    sumZ += peaks[jPeak].z;
+                }
+            }
+            signal.x.delta /= sumZ;
+            signal.y.delta /= sumZ;
+            signal.peaks = peaks2D;
+            signals.push(signal);
+        }
+    }
+    return signals;
+}
+//# sourceMappingURL=xyzAutoSignalsPicking.js.map

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