nmr-processing 9.4.1 → 9.4.2-pre.1684301205

package/lib/constants/MultiplicityPatterns.d.ts

@@ -1,6 +1,7 @@
 export interface MultipletDefinition {
     label: string;
     value: string;
+    acs?: string;
     names: string[];
     multiplicity: number | null;
 }

package/lib/constants/MultiplicityPatterns.js

@@ -3,12 +3,13 @@ Object.defineProperty(exports, "__esModule", { value: true });
 exports.MultiplicityPatterns = void 0;
 exports.MultiplicityPatterns = [
     { label: 'singlet', value: 's', multiplicity: 1, names: ['br s'] },
-    { label: 'doublet', value: 'd', multiplicity: 2, names: [] },
     { 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'],
     },
@@ -21,6 +22,7 @@ exports.MultiplicityPatterns = [
     {
         label: 'septet',
         value: 'p',
+        acs: 'sept',
         multiplicity: 7,
         names: ['sept', 'spt', 'heptet', 'hpt', 'hept'],
     },

package/lib/constants/MultiplicityPatterns.js.map

@@ -1 +1 @@
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+{"version":3,"file":"MultiplicityPatterns.js","sourceRoot":"","sources":["../../src/constants/MultiplicityPatterns.ts"],"names":[],"mappings":";;;AAQa,QAAA,oBAAoB,GAA0B;IACzD,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,MAAM,CAAC,EAAE;IAClE,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,EAAE,EAAE;IAC5D,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,EAAE,EAAE;IAC5D,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,EAAE,EAAE;IAC5D;QACE,KAAK,EAAE,SAAS;QAChB,KAAK,EAAE,GAAG;QACV,GAAG,EAAE,OAAO;QACZ,YAAY,EAAE,CAAC;QACf,KAAK,EAAE,CAAC,OAAO,EAAE,KAAK,EAAE,KAAK,EAAE,QAAQ,EAAE,KAAK,EAAE,MAAM,CAAC;KACxD;IACD;QACE,KAAK,EAAE,QAAQ;QACf,KAAK,EAAE,GAAG;QACV,YAAY,EAAE,CAAC;QACf,KAAK,EAAE,CAAC,GAAG,EAAE,KAAK,EAAE,MAAM,EAAE,UAAU,CAAC;KACxC;IACD;QACE,KAAK,EAAE,QAAQ;QACf,KAAK,EAAE,GAAG;QACV,GAAG,EAAE,MAAM;QACX,YAAY,EAAE,CAAC;QACf,KAAK,EAAE,CAAC,MAAM,EAAE,KAAK,EAAE,QAAQ,EAAE,KAAK,EAAE,MAAM,CAAC;KAChD;IACD,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,KAAK,CAAC,EAAE;IAC/D,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,KAAK,CAAC,EAAE;IAC/D,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,IAAI,EAAE,KAAK,EAAE,EAAE,EAAE;CAChE,CAAC"}

package/lib/constants/couplingPatterns.d.ts

@@ -1 +1,2 @@
 export declare const couplingPatterns: string[];
+export declare const couplingACSPatterns: string[];

package/lib/constants/couplingPatterns.js

@@ -1,6 +1,10 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.couplingPatterns = void 0;
+exports.couplingACSPatterns = exports.couplingPatterns = void 0;
 const MultiplicityPatterns_1 = require("./MultiplicityPatterns");
+MultiplicityPatterns_1.MultiplicityPatterns.sort((a, b) => a.multiplicity !== null && b.multiplicity !== null
+    ? a.multiplicity - b.multiplicity
+    : Number.MAX_SAFE_INTEGER);
 exports.couplingPatterns = MultiplicityPatterns_1.MultiplicityPatterns.map((m) => m.value);
+exports.couplingACSPatterns = MultiplicityPatterns_1.MultiplicityPatterns.map((m) => m.acs || m.value);
 //# sourceMappingURL=couplingPatterns.js.map

package/lib/constants/couplingPatterns.js.map

@@ -1 +1 @@
-{"version":3,"file":"couplingPatterns.js","sourceRoot":"","sources":["../../src/constants/couplingPatterns.ts"],"names":[],"mappings":";;;AAAA,iEAA8D;AAEjD,QAAA,gBAAgB,GAAG,2CAAoB,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC"}
+{"version":3,"file":"couplingPatterns.js","sourceRoot":"","sources":["../../src/constants/couplingPatterns.ts"],"names":[],"mappings":";;;AAAA,iEAA8D;AAE9D,2CAAoB,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CACjC,CAAC,CAAC,YAAY,KAAK,IAAI,IAAI,CAAC,CAAC,YAAY,KAAK,IAAI;IAChD,CAAC,CAAC,CAAC,CAAC,YAAY,GAAG,CAAC,CAAC,YAAY;IACjC,CAAC,CAAC,MAAM,CAAC,gBAAgB,CAC5B,CAAC;AACW,QAAA,gBAAgB,GAAG,2CAAoB,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC;AAE5D,QAAA,mBAAmB,GAAG,2CAAoB,CAAC,GAAG,CACzD,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,KAAK,CACxB,CAAC"}

package/lib/index.d.ts

@@ -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';
@@ -38,6 +38,11 @@ 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';
 export type { NMRSignal1D } from './signals/NMRSignal1D';
 export type { NMRSignal2D, Signal2DProjection } from './xyz/NMRSignal2D';
 export type { NMRRange } from './xy/NMRRange';

package/lib/index.js

@@ -39,13 +39,13 @@ __exportStar(require("./signals/optimizeSignals"), exports);
 __exportStar(require("./signals/signalsToFID"), exports);
 __exportStar(require("./signal/signalJoinCouplings"), exports);
 __exportStar(require("./utilities/resurrect"), exports);
-__exportStar(require("./utilities/splitPatterns"), exports);
 __exportStar(require("./utilities/rangeFromSignal"), exports);
 __exportStar(require("./utilities/getFrequency"), exports);
 __exportStar(require("./xy/xyAutoPeaksPicking"), exports);
 __exportStar(require("./xy/xyAutoRangesPicking"), exports);
 __exportStar(require("./xy/xyPeaksOptimization"), exports);
 __exportStar(require("./xyz/xyzAutoZonesPicking"), exports);
+__exportStar(require("./xyz/xyzAutoSignalsPicking"), exports);
 __exportStar(require("./xyz/xyzJResAnalyzer"), exports);
 __exportStar(require("./databases/getDatabase"), exports);
 __exportStar(require("./databases/carbonImpurities"), exports);
@@ -54,4 +54,9 @@ __exportStar(require("./peaks/solventSuppression"), exports);
 __exportStar(require("./ranges/markSolventSignal"), exports);
 __exportStar(require("./apodization/apodization"), exports);
 __exportStar(require("./constants/MultiplicityPatterns"), exports);
+__exportStar(require("./multiplicity/findMultiplet"), exports);
+__exportStar(require("./multiplicity/splitPatterns"), exports);
+__exportStar(require("./multiplicity/checkMultiplet"), exports);
+__exportStar(require("./multiplicity/checkMultiplicity"), exports);
+__exportStar(require("./multiplicity/translateMultiplet"), exports);
 //# sourceMappingURL=index.js.map

package/lib/index.js.map

@@ -1 +1 @@
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+{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;AAAA,qDAAmC;AACnC,yDAAuC;AACvC,+DAA6C;AAE7C,gEAA8C;AAC9C,oDAAkC;AAClC,mDAAiC;AAEjC,6DAA2C;AAC3C,6DAA2C;AAC3C,2DAAyC;AACzC,2DAAyC;AACzC,2DAAyC;AACzC,0DAAwC;AACxC,iEAA+C;AAE/C,gEAA8C;AAC9C,iEAA+C;AAC/C,8DAA4C;AAE5C,uDAAqC;AACrC,sDAAoC;AAEpC,4DAA0C;AAC1C,wDAAsC;AACtC,yDAAuC;AACvC,4DAA0C;AAC1C,yDAAuC;AACvC,+DAA6C;AAE7C,wDAAsC;AACtC,8DAA4C;AAC5C,2DAAyC;AAEzC,0DAAwC;AACxC,2DAAyC;AACzC,2DAAyC;AAEzC,4DAA0C;AAC1C,8DAA4C;AAC5C,wDAAsC;AAEtC,0DAAwC;AACxC,+DAA6C;AAC7C,+DAA6C;AAE7C,6DAA2C;AAC3C,6DAA2C;AAE3C,4DAA0C;AAE1C,mEAAiD;AAEjD,+DAA6C;AAC7C,+DAA6C;AAC7C,gEAA8C;AAC9C,mEAAiD;AACjD,oEAAkD"}

package/lib/multiplicity/checkMultiplet.d.ts

@@ -0,0 +1 @@
+export declare function checkMultiplet(string: string, rejected?: string[]): boolean | undefined;

package/lib/multiplicity/checkMultiplet.js

@@ -0,0 +1,13 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.checkMultiplet = void 0;
+const findMultiplet_1 = require("./findMultiplet");
+function checkMultiplet(string, rejected = []) {
+    const multiplet = (0, findMultiplet_1.findMultiplet)(string);
+    return (multiplet &&
+        !rejected.includes(multiplet.label) &&
+        !rejected.includes(multiplet.value) &&
+        !multiplet.names.some((name) => rejected.includes(name)));
+}
+exports.checkMultiplet = checkMultiplet;
+//# sourceMappingURL=checkMultiplet.js.map

package/lib/multiplicity/checkMultiplet.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"checkMultiplet.js","sourceRoot":"","sources":["../../src/multiplicity/checkMultiplet.ts"],"names":[],"mappings":";;;AAAA,mDAAgD;AAEhD,SAAgB,cAAc,CAAC,MAAc,EAAE,WAAqB,EAAE;IACpE,MAAM,SAAS,GAAG,IAAA,6BAAa,EAAC,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;AARD,wCAQC"}

package/lib/multiplicity/checkMultiplicity.d.ts

@@ -0,0 +1 @@
+export declare function checkMultiplicity(multiplicity: string, rejected?: string[]): boolean;

package/lib/multiplicity/checkMultiplicity.js

@@ -0,0 +1,17 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.checkMultiplicity = void 0;
+const __1 = require("..");
+const checkMultiplet_1 = require("./checkMultiplet");
+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 = (0, __1.splitPatterns)(multiplicity);
+    const allIncluded = multiplets.join('').length === multiplicity.length;
+    return (allIncluded &&
+        multiplets.every((_multiplet) => (0, checkMultiplet_1.checkMultiplet)(_multiplet, rejected)));
+}
+exports.checkMultiplicity = checkMultiplicity;
+//# sourceMappingURL=checkMultiplicity.js.map

package/lib/multiplicity/checkMultiplicity.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"checkMultiplicity.js","sourceRoot":"","sources":["../../src/multiplicity/checkMultiplicity.ts"],"names":[],"mappings":";;;AAAA,0BAAmC;AAEnC,qDAAkD;AAElD,SAAgB,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,IAAA,iBAAa,EAAC,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,IAAA,+BAAc,EAAC,UAAU,EAAE,QAAQ,CAAC,CAAC,CACvE,CAAC;AACJ,CAAC;AAhBD,8CAgBC"}

package/lib/multiplicity/findMultiplet.d.ts

@@ -0,0 +1 @@
+export declare function findMultiplet(name: string): import("..").MultipletDefinition | undefined;

package/lib/multiplicity/findMultiplet.js

@@ -0,0 +1,12 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.findMultiplet = void 0;
+const __1 = require("..");
+function findMultiplet(name) {
+    return __1.MultiplicityPatterns.find((multiplet) => {
+        const { label, value, names } = multiplet;
+        return [label, value, ...names].includes(name);
+    });
+}
+exports.findMultiplet = findMultiplet;
+//# sourceMappingURL=findMultiplet.js.map

package/lib/multiplicity/findMultiplet.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"findMultiplet.js","sourceRoot":"","sources":["../../src/multiplicity/findMultiplet.ts"],"names":[],"mappings":";;;AAAA,0BAA0C;AAE1C,SAAgB,aAAa,CAAC,IAAY;IACxC,OAAO,wBAAoB,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;AALD,sCAKC"}

package/lib/multiplicity/joinPatterns.d.ts

@@ -0,0 +1,3 @@
+export declare function joinPatterns(patterns: string[], options?: {
+    acsFormat?: boolean;
+}): string;

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

@@ -3,7 +3,7 @@ Object.defineProperty(exports, "__esModule", { value: true });
 exports.joinPatterns = void 0;
 const couplingPatterns_1 = require("../constants/couplingPatterns");
 const couplingValues_1 = require("../constants/couplingValues");
-function joinPatterns(patterns) {
+function joinPatterns(patterns, options) {
     const sum = patterns.reduce((sum, pattern) => {
         if (isNaN(couplingValues_1.couplingValues[pattern])) {
             throw new Error(`pattern ${pattern} is not in ${Object.keys(couplingValues_1.couplingValues).join(' ')}`);
@@ -13,7 +13,7 @@ function joinPatterns(patterns) {
     if (!couplingPatterns_1.couplingPatterns[sum]) {
         throw new Error("The joined pattern doesn't exist");
     }
-    return couplingPatterns_1.couplingPatterns[sum];
+    return (options === null || options === void 0 ? void 0 : options.acsFormat) ? couplingPatterns_1.couplingACSPatterns[sum] : couplingPatterns_1.couplingPatterns[sum];
 }
 exports.joinPatterns = joinPatterns;
 //# sourceMappingURL=joinPatterns.js.map

package/lib/multiplicity/joinPatterns.js.map

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

@@ -0,0 +1 @@
+{"version":3,"file":"splitPatterns.js","sourceRoot":"","sources":["../../src/multiplicity/splitPatterns.ts"],"names":[],"mappings":";;;AAAA,4EAAyE;AAEzE,IAAI,gBAAgB,GAAa,EAAE,CAAC;AACpC,KAAK,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,KAAK,EAAE,IAAI,2CAAoB,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,SAAgB,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;AAND,sCAMC"}

package/lib/multiplicity/translateMultiplet.d.ts

@@ -0,0 +1 @@
+export declare function translateMultiplet(name: string): string;

package/lib/multiplicity/translateMultiplet.js

@@ -0,0 +1,14 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.translateMultiplet = void 0;
+const findMultiplet_1 = require("./findMultiplet");
+function translateMultiplet(name) {
+    const multiplet = (0, findMultiplet_1.findMultiplet)(name);
+    if (!multiplet) {
+        throw new Error(`multiplet ${name} is not supported`);
+    }
+    const { value, label } = multiplet;
+    return name === label ? value : label;
+}
+exports.translateMultiplet = translateMultiplet;
+//# sourceMappingURL=translateMultiplet.js.map

package/lib/multiplicity/translateMultiplet.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"translateMultiplet.js","sourceRoot":"","sources":["../../src/multiplicity/translateMultiplet.ts"],"names":[],"mappings":";;;AAAA,mDAAgD;AAEhD,SAAgB,kBAAkB,CAAC,IAAY;IAC7C,MAAM,SAAS,GAAG,IAAA,6BAAa,EAAC,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;AARD,gDAQC"}

package/lib/ranges/rangesToACS.js

@@ -162,6 +162,7 @@ function pushmultiplicityFromSignal(signal, parenthesis) {
     let multiplicity = signal.multiplicity;
     if (!multiplicity) {
         let joinedCouplings = (0, signalJoinCouplings_1.signalJoinCouplings)(signal, {
+            acsFormat: true,
             tolerance: 0.05,
             ignoreDiaIDs: true,
         });

package/lib/ranges/rangesToACS.js.map

@@ -1 +1 @@
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+{"version":3,"file":"rangesToACS.js","sourceRoot":"","sources":["../../src/ranges/rangesToACS.ts"],"names":[],"mappings":";;;AAAA,uEAAoE;AACpE,mFAAgF;AAIhF,MAAM,aAAa,GAQf;IACF,CAAC,EAAE;QACD,OAAO,EAAE,IAAI;QACb,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;IACD,CAAC,EAAE;QACD,OAAO,EAAE,KAAK;QACd,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;IACD,CAAC,EAAE;QACD,OAAO,EAAE,KAAK;QACd,cAAc,EAAE,CAAC;QACjB,UAAU,EAAE,CAAC;QACb,iBAAiB,EAAE,GAAG;KACvB;CACF,CAAC;AAmCF,SAAgB,WAAW,CACzB,MAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,CAAC,OAAO,CAAC,OAAO;QAAE,OAAO,CAAC,OAAO,GAAG,IAAI,CAAC;IAC7C,MAAM,OAAO,GAAG,OAAO,CAAC,OAAO,CAAC,WAAW,EAAE,CAAC,OAAO,CAAC,QAAQ,EAAE,EAAE,CAAC,CAAC;IACpE,MAAM,cAAc,GAAG,aAAa,CAAC,OAAO,CAAC,CAAC;IAC9C,OAAO,GAAG;QACR,GAAG,cAAc;QACjB,SAAS,EAAE,KAAK;QAChB,MAAM,EAAE,MAAM;QACd,GAAG,OAAO;KACX,CAAC;IAEF,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CAAC,CAAC;IAC5C,IAAI,OAAO,CAAC,SAAS,KAAK,IAAI,EAAE;QAC9B,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;YACnB,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC;YACrC,MAAM,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC;YACrC,OAAO,KAAK,GAAG,KAAK,CAAC;QACvB,CAAC,CAAC,CAAC;KACJ;IAED,IAAI,SAAS,GAAG,SAAS,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC;IAC3C,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC;QAAE,SAAS,IAAI,GAAG,CAAC;IAE3C,OAAO,SAAS,CAAC;AACnB,CAAC;AA3BD,kCA2BC;AAED,SAAS,SAAS,CAAC,MAAkB,EAAE,OAAY;IACjD,IAAI,GAAG,GAAG,kBAAkB,CAAC,OAAO,CAAC,CAAC;IACtC,IAAI,GAAG,CAAC,MAAM,KAAK,CAAC;QAAE,GAAG,GAAG,IAAI,CAAC;IACjC,MAAM,SAAS,GAAa,EAAE,CAAC;IAC/B,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,IAAI,WAAW,CAAC,KAAK,CAAC,IAAI,EAAE,OAAO,CAAC,MAAM,CAAC;YAAE,SAAS;QACtD,SAAS,CAAC,KAAK,EAAE,SAAS,EAAE,OAAO,CAAC,CAAC;KACtC;IACD,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC,EAAE;QACxB,OAAO,GAAG,GAAG,SAAS,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;KACnC;SAAM;QACL,OAAO,EAAE,CAAC;KACX;AACH,CAAC;AAED,SAAS,kBAAkB,CAAC,OAAY;IACtC,MAAM,WAAW,GAAG,EAAE,CAAC;IACvB,IAAI,OAAO,GAAG,GAAG,aAAa,CAAC,OAAO,CAAC,OAAO,CAAC,MAAM,CAAC;IACtD,IAAI,OAAO,CAAC,OAAO,EAAE;QACnB,WAAW,CAAC,IAAI,CAAC,QAAQ,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC,CAAC;KAC7C;IACD,IAAI,OAAO,CAAC,iBAAiB,EAAE;QAC7B,WAAW,CAAC,IAAI,CAAC,GAAG,CAAC,OAAO,CAAC,iBAAiB,GAAG,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;KACvE;IACD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC,EAAE;QAC1B,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,OAAO,CAAC;KAC/C;SAAM;QACL,OAAO,IAAI,MAAM,CAAC;KACnB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,SAAS,CAAC,KAAe,EAAE,SAAmB,EAAE,OAAY;IACnE,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,IAAI,WAAW,GAAQ,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,CAAC,KAAK,CAAC,IAAI,EAAE,KAAK,CAAC,EAAE,CAAC,CAAC;IAEtC,IAAI,KAAK,CAAC,OAAO,EAAE;QACjB,KAAK,CAAC,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAClC,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE,OAAO,CAAC,MAAM,CAAC,CACtD,CAAC;KACH;IAED,IAAI,KAAK,CAAC,OAAO,IAAI,KAAK,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;QAC7C,IAAI,OAAO,GAAG,KAAK,CAAC,OAAO,CAAC;QAC5B,IAAI,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;YACtB,IAAI,OAAO,CAAC,SAAS,KAAK,IAAI,EAAE;gBAC9B,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;oBACpB,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;gBAC3B,CAAC,CAAC,CAAC;aACJ;YACD,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;YAC3D,OAAO,IAAI,KAAK,WAAW,CAAC,KAAK,EAAE,OAAO,CAAC,EAAE,CAAC;YAE9C,IACE,OAAO,CAAC,IAAI,CACV,CAAC,MAAM,EAAE,EAAE,CACT,MAAM,CAAC,YAAY,IAAI,CAAC,MAAM,CAAC,EAAE,IAAI,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC,CAAC,CAC7D,EACD;gBACA,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;oBAC1B,WAAW,GAAG,EAAE,CAAC;oBACjB,IAAI,MAAM,CAAC,KAAK,KAAK,SAAS,EAAE;wBAC9B,OAAO,GAAG,eAAe,CAAC,OAAO,CAAC,CAAC;wBACnC,OAAO,IAAI,MAAM,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC;qBACzD;oBACD,MAAM,KAAK,GAAa;wBACtB,IAAI,EAAE,MAAM,CAAC,gBAAgB;wBAC7B,EAAE,EAAE,MAAM,CAAC,gBAAgB;qBAC5B,CAAC;oBACF,YAAY,CAAC,KAAK,EAAE,MAAM,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;oBAClD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;wBAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;iBACvE;aACF;YACD,OAAO,IAAI,GAAG,CAAC;SAChB;aAAM;YACL,WAAW,GAAG,EAAE,CAAC;YACjB,IAAI,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,KAAK,SAAS,EAAE;gBAClC,OAAO,IAAI,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC;gBAC5D,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBACtD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;aACvE;iBAAM;gBACL,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;gBAC3D,YAAY,CAAC,KAAK,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBACtD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,GAAG,CAAC;aAC5D;SACF;KACF;SAAM;QACL,OAAO,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CACvC,OAAO,CAAC,cAAc,CACvB,IAAI,IAAI,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,EAAE,CAAC;QAC3D,MAAM,MAAM,GAAQ,EAAE,CAAC;QACvB,YAAY,CAAC,KAAK,EAAE,MAAM,EAAE,WAAW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package/lib/signal/signalJoinCouplings.d.ts

@@ -1,5 +1,10 @@
 import type { NMRSignal1D } from '../signals/NMRSignal1D';
 export interface SignalJoinCouplingsOptions {
+    /**
+     * if it is true the coupling pattens will normalized to ACS suggested values
+     * @default false
+     */
+    acsFormat?: boolean;
     /**
      * tolerance to merge the couplings
      * @default 0.05

package/lib/signal/signalJoinCouplings.js

@@ -5,7 +5,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.signalJoinCouplings = void 0;
 const ml_array_sum_1 = __importDefault(require("ml-array-sum"));
-const joinPatterns_1 = require("../utilities/joinPatterns");
+const joinPatterns_1 = require("../multiplicity/joinPatterns");
 const localeCompare = (a, b) => a.localeCompare(b);
 const localeCompareJcouplingKeys = (a, b) => {
     const aa = `${a.diaIDs.sort(localeCompare).join(' ')}`;
@@ -20,20 +20,21 @@ const takeCareDiaIDs = (a, b, tolerance) => localeCompareJcouplingKeys(a, b) ===
  * If pathLength is specified and is not always the same this property will be removed.
  */
 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 });
     }
 }
 exports.signalJoinCouplings = signalJoinCouplings;
-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];
@@ -65,7 +66,7 @@ function groupJCouplings(signal, comparator, tolerance) {
         let distances = distinctValues(group.map((group) => group.pathLength));
         let multiplicity = (0, joinPatterns_1.joinPatterns)(group
             .filter((group) => group.multiplicity)
-            .map((group) => group.multiplicity));
+            .map((group) => group.multiplicity), { acsFormat });
         let newJ = {
             coupling,
             multiplicity,

package/lib/signal/signalJoinCouplings.js.map

@@ -1 +1 @@
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+{"version":3,"file":"signalJoinCouplings.js","sourceRoot":"","sources":["../../src/signal/signalJoinCouplings.ts"],"names":[],"mappings":";;;;;;AAAA,gEAA+B;AAE/B,+DAA4D;AA6B5D,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAAqB,EACrB,CAAqB,EACrB,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,OAAO,aAAa,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;AAC/B,CAAC,CAAC;AAEF,MAAM,YAAY,GAAG,CAAC,CAAY,EAAE,CAAY,EAAE,SAAiB,EAAE,EAAE,CACrE,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,GAAG,SAAS,CAAC;AAEhD,MAAM,cAAc,GAAG,CACrB,CAAqB,EACrB,CAAqB,EACrB,SAAiB,EACjB,EAAE,CAAC,0BAA0B,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,IAAI,YAAY,CAAC,CAAC,EAAE,CAAC,EAAE,SAAS,CAAC,CAAC;AAE7E;;;;GAIG;AACH,SAAgB,mBAAmB,CACjC,MAAmB,EACnB,UAAsC,EAAE;IAExC,MAAM,EAAE,SAAS,GAAG,IAAI,EAAE,YAAY,GAAG,KAAK,EAAE,SAAS,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAE9E,IAAI,CAAC,MAAM,CAAC,EAAE,IAAI,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC;QAAE,OAAO,MAAM,CAAC;IAEtD,IAAI,YAAY,EAAE;QAChB,OAAO,CAAC,MAAM,CAAC,CAAC;QAChB,OAAO,eAAe,CAAC,MAAM,EAAE,YAAY,EAAE,EAAE,SAAS,EAAE,SAAS,EAAE,CAAC,CAAC;KACxE;SAAM;QACL,eAAe,CAAC,MAAM,CAAC,CAAC;QACxB,OAAO,eAAe,CAAC,MAAM,EAAE,cAAc,EAAE,EAAE,SAAS,EAAE,SAAS,EAAE,CAAC,CAAC;KAC1E;AACH,CAAC;AAfD,kDAeC;AAED,SAAS,eAAe,CACtB,MAAuB,EACvB,UAAe,EACf,OAAmD;IAEnD,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IACzC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;IAElD,IAAI,YAAY,GAAG,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC;IAClC,IAAI,MAAM,GAAG,CAAC,YAAY,CAAC,CAAC;IAC5B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACzC,IAAI,QAAQ,GAAG,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;QAC5B,IACE,UAAU,CAAC,YAAY,CAAC,YAAY,CAAC,MAAM,GAAG,CAAC,CAAC,EAAE,QAAQ,EAAE,SAAS,CAAC,EACtE;YACA,YAAY,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;SAC7B;aAAM;YACL,YAAY,GAAG,CAAC,QAAQ,CAAC,CAAC;YAC1B,MAAM,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC;SAC3B;KACF;IAED,MAAM,CAAC,EAAE,GAAG,EAAE,CAAC;IACf,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,QAAQ,GAAG,IAAA,sBAAG,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,QAAQ,CAAC,CAAC,GAAG,KAAK,CAAC,MAAM,CAAC;QACxE,IAAI,KAAK,GAAG,cAAc,CACxB,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC;aAC9B,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC;aAC3B,IAAI,EAAc,CACV,CAAC;QAEd,IAAI,UAAU,GAAG,cAAc,CAC7B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAC;aACnC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAC;aAChC,IAAI,EAAc,CACtB,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAEZ,IAAI,MAAM,GAAG,cAAc,CACzB,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;aAC/B,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;aAC5B,IAAI,EAAc,CACV,CAAC;QAEd,IAAI,SAAS,GAAG,cAAc,CAC5B,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAa,CACvC,CAAC;QAEd,IAAI,YAAY,GAAG,IAAA,2BAAY,EAC7B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAC;aACrC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAa,EACjD,EAAE,SAAS,EAAE,CACd,CAAC;QAEF,IAAI,IAAI,GAAc;YACpB,QAAQ;YACR,YAAY;SACb,CAAC;QAEF,IAAI,MAAM,CAAC,MAAM,KAAK,CAAC;YAAE,IAAI,CAAC,MAAM,GAAG,MAAM,CAAC;QAC9C,IAAI,SAAS,CAAC,MAAM,KAAK,CAAC,IAAI,SAAS,CAAC,CAAC,CAAC;YAAE,IAAI,CAAC,UAAU,GAAG,SAAS,CAAC,CAAC,CAAC,CAAC;QAC3E,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC;YAAE,IAAI,CAAC,UAAU,GAAG,UAAU,CAAC;QACxD,IAAI,KAAK,CAAC,MAAM,GAAG,CAAC;YAAE,IAAI,CAAC,KAAK,GAAG,KAAK,CAAC;QACzC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;KACtB;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAED,SAAS,cAAc,CAAC,KAA0B;IAChD,MAAM,cAAc,GAAG,IAAI,GAAG,EAAE,CAAC;IACjC,KAAK,MAAM,OAAO,IAAI,KAAK,EAAE;QAC3B,cAAc,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC;KAC7B;IAED,OAAO,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;AACpC,CAAC;AAED,SAAS,eAAe,CACtB,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;IACnD,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,EAAE;QACjC,IAAI,CAAC,SAAS,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;KAC/D;AACH,CAAC;AAED,SAAS,OAAO,CAAC,MAAmB;IAClC,IAAI,CAAC,MAAM,CAAC,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;AACrD,CAAC"}

package/lib/signal/signalMultiplicityPattern.d.ts

@@ -3,4 +3,6 @@ import type { NMRSignal1D } from '../signals/NMRSignal1D';
  * Return
  * @param {*} signal
  */
-export declare function signalMultiplicityPattern(signal: NMRSignal1D): string;
+export declare function signalMultiplicityPattern(signal: NMRSignal1D, options?: {
+    acsFormat?: boolean;
+}): string;

package/lib/signal/signalMultiplicityPattern.js

@@ -1,16 +1,20 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.signalMultiplicityPattern = void 0;
+const selectACSPattern_1 = require("../utilities/selectACSPattern");
 /**
  * Return
  * @param {*} signal
  */
-function signalMultiplicityPattern(signal) {
+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)
+                ? (0, selectACSPattern_1.selectACSPattern)(multiplicity)
+                : multiplicity;
         }
     }
     else if (signal.delta) {

package/lib/signal/signalMultiplicityPattern.js.map

@@ -1 +1 @@
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+{"version":3,"file":"signalMultiplicityPattern.js","sourceRoot":"","sources":["../../src/signal/signalMultiplicityPattern.ts"],"names":[],"mappings":";;;AACA,oEAAiE;AACjE;;;GAGG;AAEH,SAAgB,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,IAAA,mCAAgB,EAAC,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;AAnBD,8DAmBC"}

package/lib/utilities/normalizeNucleus.d.ts

@@ -0,0 +1 @@
+export declare function normilizeNucleus(name: string): string;

package/lib/utilities/normalizeNucleus.js

@@ -0,0 +1,22 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.normilizeNucleus = void 0;
+const gyromagnetic_ratio_1 = require("gyromagnetic-ratio");
+const nucleusMap_1 = require("./nucleusMap");
+function normilizeNucleus(name) {
+    if (gyromagnetic_ratio_1.gyromagneticRatio[name]) {
+        return name;
+    }
+    const massNumber = name.replace(/\D/g, '');
+    const atomName = name.replace(/\d*\W*/g, '').toLowerCase();
+    const nucleusName = atomName.length > 1
+        ? nucleusMap_1.nucleusSymbolMap[atomName]
+        : atomName.toUpperCase();
+    const symbol = `${massNumber}${nucleusName}`;
+    if (!gyromagnetic_ratio_1.gyromagneticRatio[symbol]) {
+        throw new Error(`nucleus ${name} is not supported`);
+    }
+    return symbol;
+}
+exports.normilizeNucleus = normilizeNucleus;
+//# sourceMappingURL=normalizeNucleus.js.map

package/lib/utilities/normalizeNucleus.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"normalizeNucleus.js","sourceRoot":"","sources":["../../src/utilities/normalizeNucleus.ts"],"names":[],"mappings":";;;AAAA,2DAA+D;AAE/D,6CAA6D;AAE7D,SAAgB,gBAAgB,CAAC,IAAY;IAC3C,IAAI,sCAAiB,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,6BAAgB,CAAC,QAAuB,CAAC;QAC3C,CAAC,CAAC,QAAQ,CAAC,WAAW,EAAE,CAAC;IAE7B,MAAM,MAAM,GAAG,GAAG,UAAU,GAAG,WAAW,EAAE,CAAC;IAC7C,IAAI,CAAC,sCAAiB,CAAC,MAAgB,CAAC,EAAE;QACxC,MAAM,IAAI,KAAK,CAAC,WAAW,IAAI,mBAAmB,CAAC,CAAC;KACrD;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AAnBD,4CAmBC"}

package/lib/utilities/nucleusMap.d.ts

@@ -0,0 +1,5 @@
+export type NucleusName = 'proton' | 'hydrogen' | 'helium' | 'lithium' | 'carbon' | 'nitrogen' | 'oxigen' | 'fluorine' | 'sodium' | 'aluminum' | 'silicon' | 'phosphorus' | 'iron' | 'copper' | 'zinc' | 'xenon';
+export type NucleusSymbolMap = {
+    [key in NucleusName]: string;
+};
+export declare const nucleusSymbolMap: NucleusSymbolMap;

package/lib/utilities/nucleusMap.js

@@ -0,0 +1,22 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.nucleusSymbolMap = void 0;
+exports.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/utilities/nucleusMap.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"nucleusMap.js","sourceRoot":"","sources":["../../src/utilities/nucleusMap.ts"],"names":[],"mappings":";;;AAsBa,QAAA,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/utilities/resurrectRange.js

@@ -1,9 +1,9 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.resurrectRange = void 0;
+const splitPatterns_1 = require("../multiplicity/splitPatterns");
 const rangeFromSignal_1 = require("./rangeFromSignal");
 const splitParenthesis_1 = require("./splitParenthesis");
-const splitPatterns_1 = require("./splitPatterns");
 function resurrectRange(part, options = {}) {
     const { nucleus = '1h', frequency = 400 } = options;
     const split = (0, splitParenthesis_1.splitParenthesis)(part);

package/lib/utilities/resurrectRange.js.map

@@ -1 +1 @@
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+{"version":3,"file":"resurrectRange.js","sourceRoot":"","sources":["../../src/utilities/resurrectRange.ts"],"names":[],"mappings":";;;AAAA,iEAA8D;AAI9D,uDAAoD;AACpD,yDAAsD;AAEtD,SAAgB,cAAc,CAAC,IAAY,EAAE,UAAe,EAAE;IAC5D,MAAM,EAAE,OAAO,GAAG,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpD,MAAM,KAAK,GAAG,IAAA,mCAAgB,EAAC,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,IAAA,6BAAa,EAAC,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,IAAA,iCAAe,EAAC,MAAM,EAAE,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,CAAC;KAC1E;IAED,OAAO,KAAK,CAAC;AACf,CAAC;AAtED,wCAsEC"}

package/lib/utilities/selectACSPattern.d.ts

@@ -0,0 +1 @@
+export declare function selectACSPattern(pattern: string): string;

package/lib/utilities/selectACSPattern.js

@@ -0,0 +1,14 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.selectACSPattern = void 0;
+const __1 = require("..");
+const couplingValues_1 = require("../constants/couplingValues");
+function selectACSPattern(pattern) {
+    const multiplicity = couplingValues_1.couplingValues[pattern];
+    if (!multiplicity) {
+        throw new Error(`multiplicity pattern ${pattern} is not supported`);
+    }
+    return __1.couplingACSPatterns[multiplicity];
+}
+exports.selectACSPattern = selectACSPattern;
+//# sourceMappingURL=selectACSPattern.js.map

package/lib/utilities/selectACSPattern.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"selectACSPattern.js","sourceRoot":"","sources":["../../src/utilities/selectACSPattern.ts"],"names":[],"mappings":";;;AAAA,0BAAyC;AACzC,gEAA6D;AAE7D,SAAgB,gBAAgB,CAAC,OAAe;IAC9C,MAAM,YAAY,GAAG,+BAAc,CAAC,OAAO,CAAC,CAAC;IAC7C,IAAI,CAAC,YAAY,EAAE;QACjB,MAAM,IAAI,KAAK,CAAC,wBAAwB,OAAO,mBAAmB,CAAC,CAAC;KACrE;IACD,OAAO,uBAAmB,CAAC,YAAY,CAAC,CAAC;AAC3C,CAAC;AAND,4CAMC"}

package/lib/xyz/Data2D.d.ts

@@ -0,0 +1,7 @@
+export interface Data2D {
+    z: number[][] | Float64Array[];
+    minX: number;
+    maxX: number;
+    minY: number;
+    maxY: number;
+}

package/lib/xyz/Data2D.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=Data2D.js.map

package/lib/xyz/Data2D.js.map

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

package/lib/xyz/util/formatZone.d.ts

@@ -1,2 +1,3 @@
-import { NMRSignal2DWithID, NMRZoneWithID } from '../xyzAutoZonesPicking';
+import { NMRSignal2DWithID } from '../xyzAutoSignalsPicking';
+import { NMRZoneWithID } from '../xyzAutoZonesPicking';
 export declare function formatZones(signals: NMRSignal2DWithID[]): NMRZoneWithID[];

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

@@ -1 +1 @@
-{"version":3,"file":"formatZone.js","sourceRoot":"","sources":["../../../src/xyz/util/formatZone.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAIhD,SAAgB,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,IAAA,SAAU,GAAE;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;AAjCD,kCAiCC"}
+{"version":3,"file":"formatZone.js","sourceRoot":"","sources":["../../../src/xyz/util/formatZone.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAKhD,SAAgB,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,IAAA,SAAU,GAAE;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;AAjCD,kCAiCC"}

package/lib/xyz/util/padData.d.ts

@@ -0,0 +1,10 @@
+import { Data2D } from '../Data2D';
+export declare function padData(spectraData: Data2D, options: {
+    width: number;
+}): {
+    z: number[][];
+    minX: number;
+    maxX: number;
+    minY: number;
+    maxY: number;
+};