nmr-processing 8.1.0 → 8.3.1

package/lib/ranges/markSolventSignal.js

@@ -0,0 +1,107 @@
+"use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.markSolventPeaks = void 0;
+const generateID_1 = __importDefault(require("../assignment/utils/generateID"));
+const checkIDs_1 = require("../assignment/utils/getAssignment/checkIDs");
+const peaksToRanges_1 = require("../peaks/peaksToRanges");
+const solventSuppression_1 = require("../peaks/solventSuppression");
+function markSolventPeaks(input, solventSignals, options = {}) {
+    const { frequency = 400 } = options;
+    const ranges = (0, checkIDs_1.addIDs)([...input]);
+    let peakList = [];
+    for (const range of ranges) {
+        const rangeID = range.id;
+        for (const signal of range.signals || []) {
+            const signalID = signal.id;
+            for (let peak of signal.peaks || []) {
+                peakList.push({
+                    ...peak,
+                    rangeID,
+                    signalID,
+                });
+            }
+        }
+    }
+    const peaks = (0, solventSuppression_1.solventSuppression)(peakList, solventSignals, {
+        markSolventPeaks: true,
+    });
+    const signalsWithSolvent = getSignalIDsWithSolvent(peaks);
+    for (let range of ranges) {
+        if (!range.signals)
+            continue;
+        for (let signal of range.signals) {
+            if (!signalsWithSolvent.includes(signal.id))
+                continue;
+            const signalPeaks = [];
+            const solventSignalPeaks = [];
+            for (let peak of peaks) {
+                if (peak.signalID === signal.id) {
+                    const { signalID, rangeID, ...newPeak } = peak;
+                    if (peak.kind === 'solvent') {
+                        solventSignalPeaks.push(newPeak);
+                    }
+                    else {
+                        signalPeaks.push(newPeak);
+                    }
+                }
+            }
+            const newSignals = signalPeaks.length > 0
+                ? (0, peaksToRanges_1.detectSignals)({ x: [], y: [] }, signalPeaks, {
+                    integralType: 'peak',
+                    frequency,
+                })
+                : [];
+            solventSignalPeaks.sort((a, b) => a.x - b.x);
+            const lowPPMValue = solventSignalPeaks[0].x;
+            const highPPMValue = solventSignalPeaks[solventSignalPeaks.length - 1].x;
+            const newSolventSignals = (0, peaksToRanges_1.detectSignals)({ x: [], y: [] }, solventSignalPeaks, {
+                integralType: 'peak',
+                frequencyCluster: (highPPMValue - lowPPMValue) * frequency,
+                frequency,
+            });
+            range.signals = [
+                ...adaptSignals(newSignals),
+                ...adaptSignals(newSolventSignals),
+                ...range.signals.filter((currSignal) => currSignal.id !== signal.id),
+            ];
+        }
+    }
+    return ranges;
+}
+exports.markSolventPeaks = markSolventPeaks;
+function getSignalIDsWithSolvent(solventPeaks) {
+    const uniqueSignalID = new Set();
+    for (let peak of solventPeaks) {
+        if (peak.kind !== 'solvent')
+            continue;
+        uniqueSignalID.add(peak.signalID);
+    }
+    return Array.from(uniqueSignalID);
+}
+function adaptSignals(signals) {
+    const newSignals = [];
+    for (let signal of signals) {
+        const signalResult = {
+            id: (0, generateID_1.default)(),
+            delta: signal.delta,
+            kind: signal.kind || 'signal',
+            multiplicity: signal.multiplicity,
+            integration: signal.integralData.value,
+        };
+        signalResult.peaks = signal.peaks.map((peak) => {
+            const newResult = {
+                y: peak.intensity,
+                ...peak,
+            };
+            delete newResult.intensity;
+            return newResult;
+        });
+        signalResult.js = signal.nmrJs || [];
+        newSignals.push(signalResult);
+    }
+    return newSignals;
+}
+//# sourceMappingURL=markSolventSignal.js.map

package/lib/ranges/markSolventSignal.js.map

@@ -0,0 +1 @@
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package/lib/ranges/rangesToACS.js

@@ -28,7 +28,12 @@ function rangesToACS(ranges, options = {}) {
         options.nucleus = '1H';
     const nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
     const defaultOptions = globalOptions[nucleus];
-    options = Object.assign({}, defaultOptions, { ascending: false, format: 'IMJA' }, options);
+    options = {
+        ...defaultOptions,
+        ascending: false,
+        format: 'IMJA',
+        ...options,
+    };
     ranges = JSON.parse(JSON.stringify(ranges));
     if (options.ascending === true) {
         ranges.sort((a, b) => {
@@ -141,9 +146,8 @@ function getIntegral(range, options) {
         integration = String(range.pubIntegral);
     }
     else if (range.integration) {
-        integration =
-            range.integration.toFixed(0) +
-                options.nucleus[options.nucleus.length - 1];
+        const { nucleus } = options;
+        integration = range.integration.toFixed(0) + nucleus[nucleus.length - 1];
     }
     return integration;
 }

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;YAC9C,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;gBAC1B,WAAW,GAAG,EAAE,CAAC;gBACjB,IAAI,MAAM,CAAC,KAAK,KAAK,SAAS,EAAE;oBAC9B,OAAO,GAAG,eAAe,CAAC,OAAO,CAAC,CAAC;oBACnC,OAAO,IAAI,MAAM,CAAC,KAAK,CAAC,OAAO,CAAC,OAAO,CAAC,cAAc,CAAC,CAAC;iBACzD;gBACD,MAAM,KAAK,GAAa;oBACtB,IAAI,EAAE,MAAM,CAAC,gBAAgB;oBAC7B,EAAE,EAAE,MAAM,CAAC,gBAAgB;iBAC5B,CAAC;gBACF,YAAY,CAAC,KAAK,EAAE,MAAM,EAAE,WAAW,EAAE,OAAO,CAAC,CAAC;gBAClD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;oBAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;aACvE;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,EAAE,OAAO,CAAC,CAAC;QAClD,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;YAAE,OAAO,IAAI,KAAK,WAAW,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC;KACvE;IACD,SAAS,CAAC,IAAI,CAAC,OAAO,CAAC,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package/lib/signals/signalsJoin.js

@@ -85,9 +85,10 @@ function signalsJoin(signals, options = {}) {
             ignoreDiaIDs,
         });
         if (newSignal.js) {
-            newSignal.multiplicity = newSignal.js.reduce((multiplicity, jCoupling) => {
-                return `${multiplicity}${jCoupling.multiplicity}`;
-            }, '');
+            newSignal.multiplicity =
+                newSignal.js.length > 0
+                    ? newSignal.js.map((j) => j.multiplicity).join('')
+                    : 's';
         }
         return newSignal;
     })

package/lib/signals/signalsJoin.js.map

@@ -1 +1 @@
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+{"version":3,"file":"signalsJoin.js","sourceRoot":"","sources":["../../src/signals/signalsJoin.ts"],"names":[],"mappings":";;;;;;AAAA,kEAAiC;AACjC,gEAA+B;AAE/B,uEAAoE;AAwBpE,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAA0B,EAC1B,CAA0B,EAC1B,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,UAAU,EAAE,CAAC;IAClD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,UAAU,EAAE,CAAC;IAClD,OAAO,aAAa,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;AAC/B,CAAC,CAAC;AACF,SAAS,iBAAiB,CACxB,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QACnD,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;QAC3D,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,EAAE;YACjC,IAAI,CAAC,SAAS,CAAC,MAAM;gBAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;YAC9D,IAAI,CAAC,SAAS,CAAC,UAAU;gBAAE,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;SACvE;KACF;AACH,CAAC;AACD;;GAEG;AACH,SAAgB,WAAW,CACzB,OAAsB,EACtB,UAA8B,EAAE;IAEhC,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAC3B,MAAM,EAAE,aAAa,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IACvC,MAAM,EAAE,SAAS,EAAE,YAAY,EAAE,GAAG,aAAa,CAAC;IAClD,0BAA0B;IAE1B,MAAM,WAAW,GAA8B,IAAI,CAAC,KAAK,CACvD,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CACxB,CAAC;IAEF,MAAM,cAAc,GAA8C,EAAE,CAAC;IAErE,KAAK,IAAI,MAAM,IAAI,WAAW,EAAE;QAC9B,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,0BAA0B,CAAC,CAAC;QACvD,MAAM,SAAS,GAAG,MAAM,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAC1C,IAAI,EAAE,GAAG,GAAG,SAAS,IAAI,MAAM,CAAC,EAAE;aAC/B,GAAG,CACF,CAAC,CAA0B,EAAE,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,UAAU,EAAE,CACxE;aACA,IAAI,CAAC,aAAa,CAAC;aACnB,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;QACf,IAAI,CAAC,cAAc,CAAC,EAAE,CAAC,EAAE;YACvB,cAAc,CAAC,EAAE,CAAC,GAAG,EAAE,CAAC;SACzB;QACD,cAAc,CAAC,EAAE,CAAC,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACjC;IACD,sEAAsE;IACtE,IAAI,UAAU,GAA8B,EAAE,CAAC;IAC/C,MAAM,CAAC,MAAM,CAAC,cAAc,CAAC,CAAC,OAAO,CAAC,CAAC,KAAK,EAAE,EAAE;QAC9C,2DAA2D;QAC3D,IAAI,EAAE,GAA8B,EAAE,CAAC;QACvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC3C,MAAM,QAAQ,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;YAChC,EAAE,CAAC,IAAI,CAAC;gBACN,MAAM,EAAE,QAAQ,CAAC,MAAM;gBACvB,UAAU,EAAE,QAAQ,CAAC,UAAU;gBAC/B,YAAY,EAAE,QAAQ,CAAC,YAAY;gBACnC,QAAQ,EAAE,IAAA,uBAAI,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC;aACzD,CAAC,CAAC;SACJ;QACD,IAAI,MAAM,GAA4B;YACpC,OAAO,EAAE,IAAA,sBAAG,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,OAAO,IAAI,CAAC,CAAC,CAAC;YACpD,KAAK,EAAE,IAAA,uBAAI,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;YAC5C,MAAM,EAAE,KAAK,CAAC,CAAC,CAAC,CAAC,MAAM;YACvB,KAAK,EAAE,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,IAAI,EAAE,CAAC,CAAC,IAAI,EAAE;YACnD,EAAE;SACH,CAAC;QAEF,MAAM,UAAU,GAAG,KAAK;aACrB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,UAAU,CAAC;aAC9B,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC;aACtB,IAAI,CAAC,GAAG,CAAC,CAAC;QAEb,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC;YAAE,MAAM,CAAC,UAAU,GAAG,UAAU,CAAC;QAE1D,UAAU,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;IAC1B,CAAC,CAAC,CAAC;IAEH,UAAU,GAAG,UAAU;SACpB,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;QACd,IAAI,SAAS,GAAG,IAAA,yCAAmB,EAAC,MAAM,EAAE;YAC1C,SAAS;YACT,YAAY;SACb,CAA4B,CAAC;QAC9B,IAAI,SAAS,CAAC,EAAE,EAAE;YAChB,SAAS,CAAC,YAAY;gBACpB,SAAS,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC;oBACrB,CAAC,CAAC,SAAS,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,YAAY,CAAC,CAAC,IAAI,CAAC,EAAE,CAAC;oBAClD,CAAC,CAAC,GAAG,CAAC;SACX;QACD,OAAO,SAAS,CAAC;IACnB,CAAC,CAAC;SACD,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC,CAAC;IAErC,OAAO,UAAU,CAAC;AACpB,CAAC;AA9ED,kCA8EC"}

package/lib/signals/simulation/getPauliMatrix.js.map

@@ -1 +1 @@
-{"version":3,"file":"getPauliMatrix.js","sourceRoot":"","sources":["../../../src/signals/simulation/getPauliMatrix.ts"],"names":[],"mappings":";;AAAA,uDAAgD;AAEhD,SAAS,WAAW,CAAC,IAAY;IAC/B,MAAM,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC;IAC5B,MAAM,IAAI,GAAG,IAAI,KAAK,CAAC,IAAI,CAAC,CAAC;IAC7B,MAAM,IAAI,GAAG,IAAI,KAAK,CAAC,IAAI,CAAC,CAAC;IAC7B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,EAAE;QAC7B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC;QAC9B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;KAClE;IACD,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACpC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,EAAE;QAC7B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;KAClE;IACD,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACrC,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC;IACpC,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC;IAC7C,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACpC,OAAO,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC;AAC3B,CAAC;AAED,SAAS,IAAI,CAAC,CAAW,EAAE,CAAS,EAAE,CAAS,EAAE,CAAS;IACxD,MAAM,IAAI,GAAG,IAAI,+BAAY,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,eAAe,EAAE,EAAE,EAAE,CAAC,CAAC;IAC7D,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACjC,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE;YACpC,IAAI,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;SAC1B;KACF;IACD,OAAO,IAAI,CAAC;AACd,CAAC;AAED,MAAM,MAAM,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;AAE9B,SAAwB,cAAc,CAAC,IAAY;IACjD,IAAI,IAAI,KAAK,CAAC;QAAE,OAAO,MAAM,CAAC;;QACzB,OAAO,WAAW,CAAC,IAAI,CAAC,CAAC;AAChC,CAAC;AAHD,iCAGC"}
+{"version":3,"file":"getPauliMatrix.js","sourceRoot":"","sources":["../../../src/signals/simulation/getPauliMatrix.ts"],"names":[],"mappings":";;AAAA,uDAAgD;AAEhD,SAAS,WAAW,CAAC,IAAY;IAC/B,MAAM,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC;IAC5B,MAAM,IAAI,GAAa,IAAI,KAAK,CAAC,IAAI,CAAC,CAAC;IACvC,MAAM,IAAI,GAAG,IAAI,KAAK,CAAC,IAAI,CAAC,CAAC;IAC7B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,EAAE;QAC7B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC;QAC9B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;KAClE;IACD,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACpC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,EAAE,CAAC,EAAE,EAAE;QAC7B,IAAI,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,IAAI,GAAG,CAAC,IAAI,GAAG,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;KAClE;IACD,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACrC,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC;IACpC,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC;IAC7C,MAAM,CAAC,GAAG,IAAI,CAAC,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACpC,OAAO,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC;AAC3B,CAAC;AAED,SAAS,IAAI,CAAC,CAAW,EAAE,CAAS,EAAE,CAAS,EAAE,CAAS;IACxD,MAAM,IAAI,GAAG,IAAI,+BAAY,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,eAAe,EAAE,EAAE,EAAE,CAAC,CAAC;IAC7D,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACjC,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE;YACpC,IAAI,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;SAC1B;KACF;IACD,OAAO,IAAI,CAAC;AACd,CAAC;AAED,MAAM,MAAM,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;AAE9B,SAAwB,cAAc,CAAC,IAAY;IACjD,IAAI,IAAI,KAAK,CAAC;QAAE,OAAO,MAAM,CAAC;;QACzB,OAAO,WAAW,CAAC,IAAI,CAAC,CAAC;AAChC,CAAC;AAHD,iCAGC"}

package/lib/signals/simulation/splitSpinSystem.js

@@ -56,20 +56,18 @@ function splitCluster(cluster, clusterList, options) {
                 if (count <= maxClusterSize) {
                     clusterList.push(members);
                 }
+                else if (child.index < 0) {
+                    splitCluster(child, clusterList, {
+                        maxClusterSize,
+                        force: true,
+                        nSpins,
+                        connectivity,
+                    });
+                }
                 else {
-                    if (child.index < 0) {
-                        splitCluster(child, clusterList, {
-                            maxClusterSize,
-                            force: true,
-                            nSpins,
-                            connectivity,
-                        });
-                    }
-                    else {
-                        // We have to threat this spin alone and use the resurrection algorithm instead of the simulation
-                        members[child.index] = 2;
-                        clusterList.push(members);
-                    }
+                    // We have to threat this spin alone and use the resurrection algorithm instead of the simulation
+                    members[child.index] = 2;
+                    clusterList.push(members);
                 }
             }
             else {

package/lib/signals/simulation/splitSpinSystem.js.map

@@ -1 +1 @@
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+{"version":3,"file":"splitSpinSystem.js","sourceRoot":"","sources":["../../../src/signals/simulation/splitSpinSystem.ts"],"names":[],"mappings":";;;AAAA,yCAAkC;AAElC,yCAAmC;AAenC,SAAgB,eAAe,CAC7B,UAAsB,EACtB,UAAkC,EAAE;IAEpC,IAAI,EAAE,cAAc,EAAE,iBAAiB,EAAE,YAAY,EAAE,GAAG,UAAU,CAAC;IACrE,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,cAAc,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IACtD,IAAI,KAAK,GAAG,cAAc,CAAC,cAAc,EAAE,iBAAiB,EAAE,SAAS,CAAC,CAAC;IACzE,IAAI,YAAY,GAAG,IAAA,iBAAK,EAAC,KAAK,EAAE,EAAE,MAAM,EAAE,QAAQ,EAAE,gBAAgB,EAAE,IAAI,EAAE,CAAC,CAAC;IAC9E,IAAI,WAAW,GAAsB,EAAE,CAAC;IACxC,IAAI,MAAM,GAAG,cAAc,CAAC,MAAM,CAAC;IACnC,YAAY,CAAC,YAAY,EAAE,WAAW,EAAE;QACtC,cAAc;QACd,KAAK,EAAE,KAAK;QACZ,MAAM;QACN,YAAY;KACb,CAAC,CAAC;IACH,IAAI,cAAc,GAAG,aAAa,CAAC,WAAW,EAAE,cAAc,CAAC,CAAC;IAChE,IAAI,SAAS,GAAG,cAAc,CAAC,MAAM,CAAC;IACtC,IAAI,QAAQ,GAAG,IAAI,KAAK,CAAC,SAAS,CAAC,CAAC;IACpC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,EAAE,CAAC,EAAE,EAAE;QAClC,QAAQ,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;YAC/B,IAAI,OAAO,GAAG,cAAc,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YACnC,IAAI,OAAO,KAAK,CAAC;gBAAE,SAAS;YAC5B,QAAQ,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,OAAO,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;SAC9C;KACF;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC;AA7BD,0CA6BC;AASD,SAAS,YAAY,CACnB,OAAgB,EAChB,WAA8B,EAC9B,OAA4B;IAE5B,IAAI,EAAE,cAAc,EAAE,KAAK,EAAE,MAAM,EAAE,YAAY,EAAE,GAAG,OAAO,CAAC;IAC9D,IAAI,CAAC,KAAK,IAAI,OAAO,CAAC,IAAI,IAAI,cAAc,EAAE;QAC5C,WAAW,CAAC,IAAI,CAAC,UAAU,CAAC,OAAO,CAAC,OAAO,EAAE,EAAE,MAAM,CAAC,CAAC,CAAC;KACzD;SAAM;QACL,KAAK,IAAI,KAAK,IAAI,OAAO,CAAC,QAAQ,EAAE;YAClC,IAAI,KAAK,CAAC,IAAI,IAAI,cAAc,EAAE;gBAChC,IAAI,OAAO,GAAG,UAAU,CAAC,KAAK,CAAC,OAAO,EAAE,EAAE,MAAM,CAAC,CAAC;gBAClD,2EAA2E;gBAC3E,IAAI,KAAK,GAAG,CAAC,CAAC;gBACd,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;oBAC/B,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;wBACpB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;4BAC/B,IAAI,YAAY,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;gCACpD,OAAO,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;gCAChB,KAAK,EAAE,CAAC;6BACT;yBACF;wBACD,KAAK,EAAE,CAAC;qBACT;iBACF;gBACD,IAAI,KAAK,IAAI,cAAc,EAAE;oBAC3B,WAAW,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;iBAC3B;qBAAM,IAAI,KAAK,CAAC,KAAK,GAAG,CAAC,EAAE;oBAC1B,YAAY,CAAC,KAAK,EAAE,WAAW,EAAE;wBAC/B,cAAc;wBACd,KAAK,EAAE,IAAI;wBACX,MAAM;wBACN,YAAY;qBACb,CAAC,CAAC;iBACJ;qBAAM;oBACL,iGAAiG;oBACjG,OAAO,CAAC,KAAK,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC;oBACzB,WAAW,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;iBAC3B;aACF;iBAAM;gBACL,YAAY,CAAC,KAAK,EAAE,WAAW,EAAE;oBAC/B,cAAc;oBACd,KAAK,EAAE,KAAK;oBACZ,MAAM;oBACN,YAAY;iBACb,CAAC,CAAC;aACJ;SACF;KACF;AACH,CAAC;AAED,SAAS,cAAc,CACrB,cAAwB,EACxB,iBAAyB,EACzB,SAAiB;IAEjB,IAAI,KAAK,GAAG,iBAAiB,CAAC,IAAI,CAAC;IACnC,IAAI,QAAQ,GAAG,iBAAiB,CAAC,OAAO,CAAC;IACzC,IAAI,KAAK,GAAG,kBAAM,CAAC,KAAK,CAAC,KAAK,EAAE,KAAK,CAAC,CAAC;IACvC,2GAA2G;IAC3G,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,EAAE,CAAC,EAAE,EAAE;QAC9B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,IAAI,OAAO,GAAG,iBAAiB,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;YAC1C,IAAI,cAAc,CAAC,CAAC,CAAC,GAAG,cAAc,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;gBAC/C,IAAI,KAAK,GACP,CAAC;oBACD,IAAI,CAAC,GAAG,CACN,OAAO,GAAG,CAAC,CAAC,cAAc,CAAC,CAAC,CAAC,GAAG,cAAc,CAAC,CAAC,CAAC,CAAC,GAAG,SAAS,CAAC,CAChE,CAAC;gBACJ,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,KAAK,CAAC,CAAC;gBACvB,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,KAAK,CAAC,CAAC;aACxB;iBAAM,IAAI,CAAC,CAAC,CAAC,KAAK,CAAC,IAAI,OAAO,KAAK,CAAC,CAAC,EAAE;gBACtC,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;gBACnB,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;aACpB;SACF;KACF;IACD,OAAO,KAAK,CAAC,SAAS,EAAE,CAAC;AAC3B,CAAC;AAED,SAAS,aAAa,CAAC,IAAuB,EAAE,cAAsB;IACpE,KAAK,IAAI,CAAC,GAAG,IAAI,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QACzC,IAAI,QAAQ,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC;QACvB,IAAI,SAAS,GAAG,QAAQ,CAAC,MAAM,CAAC;QAChC,IAAI,KAAK,GAAG,CAAC,CAAC;QAEd,kCAAkC;QAClC,OAAO,KAAK,GAAG,SAAS,IAAI,QAAQ,CAAC,KAAK,EAAE,CAAC,KAAK,CAAC,CAAC;YAAC,CAAC;QACtD,IAAI,KAAK,IAAI,SAAS;YAAE,SAAS;QAEjC,KAAK,IAAI,CAAC,GAAG,IAAI,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;YAC7C,IAAI,QAAQ,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC;YACvB,gCAAgC;YAChC,IAAI,KAAK,GAAG,CAAC,CAAC;YACd,IAAI,MAAM,GAAG,CAAC,CAAC;YACf,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,SAAS,EAAE,KAAK,EAAE,EAAE;gBAC9C,IAAI,QAAQ,CAAC,KAAK,CAAC,GAAG,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC;oBAAE,MAAM,EAAE,CAAC;gBACvD,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC;oBAAE,KAAK,EAAE,CAAC;aAC7D;YAED,IAAI,MAAM,GAAG,CAAC,IAAI,KAAK,IAAI,cAAc,EAAE;gBACzC,qCAAqC;gBACrC,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,SAAS,EAAE,KAAK,EAAE,EAAE;oBAC9C,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,EAAE;wBACzB,QAAQ,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC;qBACrB;yBAAM,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,EAAE;wBAC1D,QAAQ,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,CAAC;qBACtB;iBACF;gBACD,IAAI,CAAC,MAAM,CAAC,CAAC,EAAE,C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package/lib/utilities/rangeFromSignal.d.ts

@@ -4,14 +4,18 @@ export interface RangeFromSignalOptions {
      * nucleus
      * @default '1h'
      */
-    nucleus: string;
+    nucleus?: string;
     /**
-     * frequency observed
+     * frequency observedhttps://www.wiley.com/en-us/NMR+Data+Processing-p-9780471039006#content-section
      * @default 400
      */
-    frequency: number;
+    frequency?: number;
+    /**
+     * tolerance to the halfWidth, default depends of the nucleus
+     */
+    tolerance?: number;
 }
-export declare function rangeFromSignal(signal: NMRSignal1D, options?: any): {
+export declare function rangeFromSignal(signal: NMRSignal1D, options: RangeFromSignalOptions): {
     from: number;
-    to: any;
+    to: number;
 };

package/lib/utilities/rangeFromSignal.js

@@ -2,15 +2,15 @@
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.rangeFromSignal = void 0;
 const couplingValues_1 = require("../constants/couplingValues");
-function rangeFromSignal(signal, options = {}) {
+function rangeFromSignal(signal, options) {
     const { nucleus = '1h', frequency = 400 } = options;
     const { tolerance = getTolerance(nucleus) / frequency } = options;
-    let halfWidth = (signal.js || []).reduce((total, j) => {
-        const { coupling, multiplicity = 'd' } = j;
-        return total + (couplingValues_1.couplingValues[multiplicity] * coupling) / frequency;
-    }, 0) /
-        2 +
-        tolerance;
+    let halfWidth = 0;
+    for (const js of signal.js || []) {
+        const { coupling, multiplicity = 'd' } = js;
+        halfWidth += (couplingValues_1.couplingValues[multiplicity] * coupling) / frequency;
+    }
+    halfWidth = tolerance + halfWidth / 2;
     return {
         from: signal.delta - halfWidth,
         to: signal.delta + halfWidth,

package/lib/utilities/rangeFromSignal.js.map

@@ -1 +1 @@
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package/lib/utilities/resurrectRange.js

@@ -37,13 +37,10 @@ function resurrectRange(part, options = {}) {
                 signal.multiplicity = multiplicity;
             }
         }
-        else {
-            // looks like a real multiplicity, s, d, dd, etc..
-            if (!isARange) {
-                // a complex signal
-                signal.delta = from;
-                signal.multiplicity = multiplicity;
-            }
+        else if (!isARange) {
+            // a complex signal
+            signal.delta = from;
+            signal.multiplicity = multiplicity;
         }
     }
     const jCouplings = insideParts

package/lib/utilities/resurrectRange.js.map

@@ -1 +1 @@
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package/lib/xyz/util/formatZone.d.ts

@@ -0,0 +1,3 @@
+import { NMRSignal2D } from '../NMRSignal2D';
+import { NMRZone } from '../NMRZone';
+export declare function formatZones(signals: NMRSignal2D[]): NMRZone[];

package/lib/xyz/util/formatZone.js

@@ -0,0 +1,38 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.formatZones = void 0;
+function formatZones(signals) {
+    let zones = [];
+    for (const signal of signals) {
+        let minMax1 = [Number.MAX_VALUE, 0];
+        let minMax2 = [Number.MAX_VALUE, 0];
+        for (const peak of signal.peaks || []) {
+            if (peak.minX < minMax1[0]) {
+                minMax1[0] = peak.minX;
+            }
+            if (peak.maxX > minMax1[1]) {
+                minMax1[1] = peak.maxX;
+            }
+            if (peak.minY < minMax2[0]) {
+                minMax2[0] = peak.minY;
+            }
+            if (peak.maxY > minMax2[1]) {
+                minMax2[1] = peak.maxY;
+            }
+        }
+        zones.push({
+            x: {
+                from: minMax1[0],
+                to: minMax1[1],
+            },
+            y: {
+                from: minMax2[0],
+                to: minMax2[1],
+            },
+            signals: [signal],
+        });
+    }
+    return zones;
+}
+exports.formatZones = formatZones;
+//# sourceMappingURL=formatZone.js.map

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

@@ -0,0 +1 @@
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package/lib/xyz/xyzAutoZonesPicking.d.ts

@@ -1,4 +1,3 @@
-import { NMRZone } from '..';
 import type { GetKernelOptions } from '../peaks/util/getKernel';
 export interface Data2D {
     z: number[][] | Float64Array[];
@@ -62,7 +61,7 @@ export interface XYZAutoZonesPickingOptions {
      */
     kernel?: GetKernelOptions;
 }
-export declare function xyzAutoZonesPicking(spectraData: Data2D, options: XYZAutoZonesPickingOptions): NMRZone[];
+export declare function xyzAutoZonesPicking(spectraData: Data2D, options: XYZAutoZonesPickingOptions): import("./NMRZone").NMRZone[];
 /**
  * This function converts a set of 2D-peaks in 2D-signals. Each signal could be composed
  * of many 2D-peaks, and it has some additional information related to the NMR spectrum.

package/lib/xyz/xyzAutoZonesPicking.js

@@ -34,6 +34,7 @@ const ml_simple_clustering_1 = __importDefault(require("ml-simple-clustering"));
 const determineRealTop_1 = require("../peaks/util/determineRealTop");
 const getKernel_1 = require("../peaks/util/getKernel");
 const PeakOptimizer = __importStar(require("../peaks/util/peakOptimizer"));
+const formatZone_1 = require("./util/formatZone");
 const smallFilter = [
     [0, 0, 1, 2, 2, 2, 1, 0, 0],
     [0, 1, 4, 7, 7, 7, 4, 1, 0],
@@ -107,42 +108,9 @@ function xyzAutoZonesPicking(spectraData, options) {
     if (enhanceSymmetry) {
         signals = PeakOptimizer.enhanceSymmetry(signals);
     }
-    return formatZones(signals);
+    return (0, formatZone_1.formatZones)(signals);
 }
 exports.xyzAutoZonesPicking = xyzAutoZonesPicking;
-function formatZones(signals) {
-    let zones = [];
-    for (const signal of signals) {
-        let minMax1 = [Number.MAX_VALUE, 0];
-        let minMax2 = [Number.MAX_VALUE, 0];
-        for (const peak of signal.peaks || []) {
-            if (peak.minX < minMax1[0]) {
-                minMax1[0] = peak.minX;
-            }
-            if (peak.maxX > minMax1[1]) {
-                minMax1[1] = peak.maxX;
-            }
-            if (peak.minY < minMax2[0]) {
-                minMax2[0] = peak.minY;
-            }
-            if (peak.maxY > minMax2[1]) {
-                minMax2[1] = peak.maxY;
-            }
-        }
-        zones.push({
-            x: {
-                from: minMax1[0],
-                to: minMax1[1],
-            },
-            y: {
-                from: minMax2[0],
-                to: minMax2[1],
-            },
-            signals: [signal],
-        });
-    }
-    return zones;
-}
 const createSignals2D = (peaks, options) => {
     let { nCols, nRows, absoluteData, originalData, observedFrequencies, tolerances, nuclei, realTopDetection, minY, maxY, minX, maxX, } = options;
     let [nucleusX, nucleusY] = nuclei;

package/lib/xyz/xyzAutoZonesPicking.js.map

@@ -1 +1 @@
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package/lib/xyz/xyzJResAnalyzer.d.ts

@@ -19,6 +19,11 @@ interface XYZJResAnalyzerOptions extends CompilePatternOptions {
      * @default 0
      */
     reference?: number;
+    /**
+     * if it is true returns zones instead of signals 2D
+     * @default false
+     */
+    getZones?: boolean;
 }
-export declare function xyzJResAnalyzer(signals: NMRSignal2D[], options?: XYZJResAnalyzerOptions): NMRSignal2D[];
+export declare function xyzJResAnalyzer(signals: NMRSignal2D[], options?: XYZJResAnalyzerOptions): NMRSignal2D[] | import("./NMRZone").NMRZone[];
 export {};

package/lib/xyz/xyzJResAnalyzer.js

@@ -6,25 +6,26 @@ Object.defineProperty(exports, "__esModule", { value: true });
 exports.xyzJResAnalyzer = void 0;
 const ml_simple_clustering_1 = __importDefault(require("ml-simple-clustering"));
 const jAnalyzer_1 = __importDefault(require("../peaks/util/jAnalyzer"));
+const formatZone_1 = require("./util/formatZone");
 function xyzJResAnalyzer(signals, options = {}) {
-    let { reference = 0, referenceMaxShiftError = 0.08, tolerances = [10, 100], nuclei = ['1H', '1H'], observedFrequencies = [400, 400], jAnalyzer = {
+    let { reference = 0, getZones = false, referenceMaxShiftError = 0.08, tolerances = [10, 100], nuclei = ['1H', '1H'], observedFrequencies = [400, 400], jAnalyzer = {
         jAxisKey: { jAxis: 'y', intensity: 'z' },
     }, } = options;
-    let temporalSignals = compilePattern(signals, {
+    let temporalSignals = compilePattern([...signals], {
         observedFrequencies,
         tolerances,
         nuclei,
         jAnalyzer,
     });
     //check if the signal are symmetric around the reference
-    let result = [];
+    let signals2D = [];
     for (const tempSignal of temporalSignals) {
         let delta = tempSignal.y.delta;
         if (Math.abs(delta - reference) > referenceMaxShiftError)
             continue;
-        result.push(tempSignal);
+        signals2D.push(tempSignal);
     }
-    return result;
+    return getZones ? (0, formatZone_1.formatZones)(signals2D) : signals2D;
 }
 exports.xyzJResAnalyzer = xyzJResAnalyzer;
 function compilePattern(signals, options) {
@@ -74,9 +75,9 @@ function compilePattern(signals, options) {
             }
             if (peaksO.length > 0) {
                 peaksO.reverse();
-                let ranges = createSignals2D(peaksO, signalOptions);
-                for (const range of ranges) {
-                    newSignals.push(range);
+                let signals2D = createSignals2D(peaksO, signalOptions);
+                for (const signal of signals2D) {
+                    newSignals.push(signal);
                 }
             }
         }