nmr-processing 10.0.7 → 11.1.0

package/lib/datum/data1d/utils/mapIntegrals.d.ts

@@ -3,8 +3,8 @@ import { ShiftTarget } from '../../../types/common/MapOptions';
 import { Entry1D } from '../Entry1D';
 export declare function mapIntegrals(integrals: Integral[], spectrum: Entry1D, shiftTarget?: ShiftTarget): {
     absolute: number;
-    originFrom: number;
-    originTo: number;
+    originalFrom: number;
+    originalTo: number;
     from: number;
     to: number;
     id: string;

package/lib/datum/data1d/utils/mapIntegrals.js

@@ -5,21 +5,21 @@ const uuid_1 = require("@lukeed/uuid");
 const ml_spectra_processing_1 = require("ml-spectra-processing");
 const getShiftX_1 = require("./getShiftX");
 function getRange(integral, shiftTarget, shift) {
-    const { originFrom, originTo, from, to } = integral;
+    const { originalFrom, originalTo, from, to } = integral;
     if (shiftTarget === 'origin') {
         return {
-            originFrom: from - shift,
-            originTo: to - shift,
+            originalFrom: from - shift,
+            originalTo: to - shift,
             from,
             to,
         };
     }
     else {
         return {
-            originFrom,
-            originTo,
-            from: originFrom + shift,
-            to: originTo + shift,
+            originalFrom,
+            originalTo,
+            from: originalFrom + shift,
+            to: originalTo + shift,
         };
     }
 }

package/lib/datum/data1d/utils/mapIntegrals.js.map

@@ -1 +1 @@
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+{"version":3,"file":"mapIntegrals.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/mapIntegrals.ts"],"names":[],"mappings":";;;AAAA,uCAAkC;AAClC,iEAAsD;AAMtD,2CAAwC;AAExC,SAAS,QAAQ,CAAC,QAAkB,EAAE,WAAwB,EAAE,KAAa;IAC3E,MAAM,EAAE,YAAY,EAAE,UAAU,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,QAAQ,CAAC;IACxD,IAAI,WAAW,KAAK,QAAQ,EAAE;QAC5B,OAAO;YACL,YAAY,EAAE,IAAI,GAAG,KAAK;YAC1B,UAAU,EAAE,EAAE,GAAG,KAAK;YACtB,IAAI;YACJ,EAAE;SACH,CAAC;KACH;SAAM;QACL,OAAO;YACL,YAAY;YACZ,UAAU;YACV,IAAI,EAAE,YAAY,GAAG,KAAK;YAC1B,EAAE,EAAE,UAAU,GAAG,KAAK;SACvB,CAAC;KACH;AACH,CAAC;AAED,SAAgB,YAAY,CAC1B,SAAqB,EACrB,QAAiB,EACjB,cAA2B,QAAQ;IAEnC,MAAM,EAAE,CAAC,EAAE,EAAE,EAAE,GAAG,QAAQ,CAAC,IAAI,CAAC;IAChC,MAAM,MAAM,GAAG,IAAA,qBAAS,EAAC,QAAQ,CAAC,CAAC;IAEnC,OAAO,SAAS,CAAC,GAAG,CAAC,CAAC,QAAQ,EAAE,EAAE;QAChC,MAAM,gBAAgB,GAAG,QAAQ,CAAC,QAAQ,EAAE,WAAW,EAAE,MAAM,CAAC,CAAC;QAEjE,MAAM,QAAQ,GAAG,IAAA,qCAAa,EAC5B,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,EAAE,EACZ,EAAE,IAAI,EAAE,gBAAgB,CAAC,IAAI,EAAE,EAAE,EAAE,gBAAgB,CAAC,EAAE,EAAE,OAAO,EAAE,IAAI,EAAE,CACxE,CAAC;QAEF,OAAO;YACL,GAAG,QAAQ;YACX,EAAE,EAAE,QAAQ,CAAC,EAAE,IAAI,IAAA,SAAE,GAAE;YACvB,GAAG,gBAAgB;YACnB,QAAQ;SACT,CAAC;IACJ,CAAC,CAAC,CAAC;AACL,CAAC;AAvBD,oCAuBC"}

package/lib/datum/data1d/utils/mapPeaks.d.ts

@@ -1,4 +1,9 @@
 import { Peak1D } from '../../../types/Peaks/Peak1D';
-import { MapOptions } from '../../../types/common/MapOptions';
+import { MapOptions, ShiftTarget } from '../../../types/common/MapOptions';
 import { Entry1D } from '../Entry1D';
+import { NMRPeak1D } from '../../..';
+export declare function getPeakDelta(peak: Peak1D | NMRPeak1D, shiftTarget: ShiftTarget, shift: number): {
+    originalX: number;
+    x: number;
+};
 export declare function mapPeaks(peaks: Peak1D[], spectrum: Entry1D, options?: MapOptions): Peak1D[];

package/lib/datum/data1d/utils/mapPeaks.js

@@ -1,6 +1,6 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.mapPeaks = void 0;
+exports.mapPeaks = exports.getPeakDelta = void 0;
 const uuid_1 = require("@lukeed/uuid");
 const getShiftX_1 = require("./getShiftX");
 const getSpectrumErrorValue_1 = require("./getSpectrumErrorValue");
@@ -28,6 +28,7 @@ function getPeakDelta(peak, shiftTarget, shift) {
         };
     }
 }
+exports.getPeakDelta = getPeakDelta;
 function mapPeaks(peaks, spectrum, options = {}) {
     const { checkIsExisting = true, shiftTarget = 'origin' } = options;
     const shiftX = (0, getShiftX_1.getShiftX)(spectrum);

package/lib/datum/data1d/utils/mapPeaks.js.map

@@ -1 +1 @@
-{"version":3,"file":"mapPeaks.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/mapPeaks.ts"],"names":[],"mappings":";;;AAAA,uCAAkC;AAMlC,2CAAwC;AACxC,mEAAgE;AAEhE,SAAS,QAAQ,CAAC,IAAY,EAAE,QAAiB,EAAE,KAAa;IAC9D,sCAAsC;IACtC,KAAK,MAAM,EAAE,CAAC,EAAE,IAAI,QAAQ,CAAC,KAAK,EAAE,MAAM,IAAI,EAAE,EAAE;QAChD,IAAI,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,KAAK,EAAE;YAChC,OAAO,IAAI,CAAC;SACb;KACF;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAS,YAAY,CAAC,IAAY,EAAE,WAAwB,EAAE,KAAa;IACzE,MAAM,EAAE,SAAS,GAAG,CAAC,EAAE,CAAC,EAAE,GAAG,IAAI,CAAC;IAClC,IAAI,WAAW,KAAK,QAAQ,EAAE;QAC5B,OAAO;YACL,SAAS,EAAE,CAAC,GAAG,KAAK;YACpB,CAAC;SACF,CAAC;KACH;SAAM;QACL,OAAO;YACL,SAAS;YACT,CAAC,EAAE,SAAS,GAAG,KAAK;SACrB,CAAC;KACH;AACH,CAAC;AAED,SAAgB,QAAQ,CACtB,KAAe,EACf,QAAiB,EACjB,UAAsB,EAAE;IAExB,MAAM,EAAE,eAAe,GAAG,IAAI,EAAE,WAAW,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IACnE,MAAM,MAAM,GAAG,IAAA,qBAAS,EAAC,QAAQ,CAAC,CAAC;IACnC,MAAM,KAAK,GAAG,IAAA,6CAAqB,EAAC,QAAQ,CAAC,CAAC;IAE9C,MAAM,QAAQ,GAAa,EAAE,CAAC;IAE9B,KAAK,MAAM,IAAI,IAAI,KAAK,EAAE;QACxB,MAAM,SAAS,GAAG,YAAY,CAAC,IAAI,EAAE,WAAW,EAAE,MAAM,CAAC,CAAC;QAE1D,IACE,CAAC,eAAe;YAChB,CAAC,eAAe,IAAI,CAAC,QAAQ,CAAC,IAAI,EAAE,QAAQ,EAAE,KAAK,CAAC,CAAC,EACrD;YACA,QAAQ,CAAC,IAAI,CAAC;gBACZ,GAAG,IAAI;gBACP,EAAE,EAAE,IAAI,EAAE,EAAE,IAAI,IAAA,SAAE,GAAE;gBACpB,GAAG,SAAS;aACb,CAAC,CAAC;SACJ;KACF;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC;AA3BD,4BA2BC"}
+{"version":3,"file":"mapPeaks.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/mapPeaks.ts"],"names":[],"mappings":";;;AAAA,uCAAkC;AAMlC,2CAAwC;AACxC,mEAAgE;AAGhE,SAAS,QAAQ,CAAC,IAAY,EAAE,QAAiB,EAAE,KAAa;IAC9D,sCAAsC;IACtC,KAAK,MAAM,EAAE,CAAC,EAAE,IAAI,QAAQ,CAAC,KAAK,EAAE,MAAM,IAAI,EAAE,EAAE;QAChD,IAAI,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,KAAK,EAAE;YAChC,OAAO,IAAI,CAAC;SACb;KACF;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAgB,YAAY,CAC1B,IAAwB,EACxB,WAAwB,EACxB,KAAa;IAEb,MAAM,EAAE,SAAS,GAAG,CAAC,EAAE,CAAC,EAAE,GAAG,IAAI,CAAC;IAClC,IAAI,WAAW,KAAK,QAAQ,EAAE;QAC5B,OAAO;YACL,SAAS,EAAE,CAAC,GAAG,KAAK;YACpB,CAAC;SACF,CAAC;KACH;SAAM;QACL,OAAO;YACL,SAAS;YACT,CAAC,EAAE,SAAS,GAAG,KAAK;SACrB,CAAC;KACH;AACH,CAAC;AAjBD,oCAiBC;AAED,SAAgB,QAAQ,CACtB,KAAe,EACf,QAAiB,EACjB,UAAsB,EAAE;IAExB,MAAM,EAAE,eAAe,GAAG,IAAI,EAAE,WAAW,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IACnE,MAAM,MAAM,GAAG,IAAA,qBAAS,EAAC,QAAQ,CAAC,CAAC;IACnC,MAAM,KAAK,GAAG,IAAA,6CAAqB,EAAC,QAAQ,CAAC,CAAC;IAE9C,MAAM,QAAQ,GAAa,EAAE,CAAC;IAE9B,KAAK,MAAM,IAAI,IAAI,KAAK,EAAE;QACxB,MAAM,SAAS,GAAG,YAAY,CAAC,IAAI,EAAE,WAAW,EAAE,MAAM,CAAC,CAAC;QAE1D,IACE,CAAC,eAAe;YAChB,CAAC,eAAe,IAAI,CAAC,QAAQ,CAAC,IAAI,EAAE,QAAQ,EAAE,KAAK,CAAC,CAAC,EACrD;YACA,QAAQ,CAAC,IAAI,CAAC;gBACZ,GAAG,IAAI;gBACP,EAAE,EAAE,IAAI,EAAE,EAAE,IAAI,IAAA,SAAE,GAAE;gBACpB,GAAG,SAAS;aACb,CAAC,CAAC;SACJ;KACF;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC;AA3BD,4BA2BC"}

package/lib/datum/data1d/utils/mapRanges.d.ts

@@ -5,7 +5,7 @@ import { Entry1D } from '../Entry1D';
 export declare function mapRanges(ranges: Range[] | NMRRange[], spectrum: Entry1D, options?: MapOptions): {
     absolute: number;
     signals: {
-        originDelta: number | undefined;
+        originalDelta: number | undefined;
         delta: number;
         multiplicity: string;
         js: import("../../..").Jcoupling[];
@@ -14,7 +14,6 @@ export declare function mapRanges(ranges: Range[] | NMRRange[], spectrum: Entry1
         assignment?: string | undefined;
         nbAtoms?: number | undefined;
         integration?: number | undefined;
-        peaks?: import("../../..").NMRPeak1D[] | undefined;
         statistic?: {
             mean: number;
             sd: number;
@@ -24,9 +23,18 @@ export declare function mapRanges(ranges: Range[] | NMRRange[], spectrum: Entry1
         } | undefined;
         kind: string;
         id: string;
+        peaks: {
+            originalX: number;
+            x: number;
+            id: string;
+            kind?: string | undefined;
+            shape?: import("ml-peak-shape-generator").Shape1D | undefined;
+            y: number;
+            width: number;
+        }[];
     }[];
-    originFrom: number | undefined;
-    originTo: number | undefined;
+    originalFrom: number | undefined;
+    originalTo: number | undefined;
     from: number;
     to: number;
     id: string;

package/lib/datum/data1d/utils/mapRanges.js

@@ -7,6 +7,7 @@ const SignalsKinds_1 = require("../../../constants/SignalsKinds");
 const signalMultiplicityPattern_1 = require("../../../signal/signalMultiplicityPattern");
 const getShiftX_1 = require("./getShiftX");
 const getSpectrumErrorValue_1 = require("./getSpectrumErrorValue");
+const mapPeaks_1 = require("./mapPeaks");
 function checkRange(range, spectrum, error) {
     // check if the range is already exists
     for (const { from, to } of spectrum.ranges?.values || []) {
@@ -17,36 +18,36 @@ function checkRange(range, spectrum, error) {
     }
 }
 function getRange(range, shiftTarget, shift) {
-    const { originFrom, originTo, from, to } = range;
+    const { originalFrom, originalTo, from, to } = range;
     if (shiftTarget === 'origin') {
         return {
-            originFrom: from - shift,
-            originTo: to - shift,
+            originalFrom: from - shift,
+            originalTo: to - shift,
             from,
             to,
         };
     }
     else {
         return {
-            originFrom,
-            originTo,
-            from: (originFrom || 0) + shift,
-            to: (originTo || 0) + shift,
+            originalFrom,
+            originalTo,
+            from: (originalFrom || 0) + shift,
+            to: (originalTo || 0) + shift,
         };
     }
 }
 function getSignalDelta(signal, shiftTarget, shift) {
-    const { delta, originDelta } = signal;
+    const { delta, originalDelta } = signal;
     if (shiftTarget === 'origin') {
         return {
-            originDelta: delta - shift,
+            originalDelta: delta - shift,
             delta,
         };
     }
     else {
         return {
-            originDelta,
-            delta: (originDelta || 0) + shift,
+            originalDelta,
+            delta: (originalDelta || 0) + shift,
         };
     }
 }
@@ -83,10 +84,19 @@ function mapRanges(ranges, spectrum, options = {}) {
         const rangeBoundary = getRange(range, shiftTarget, shiftX);
         const absolute = (0, ml_spectra_processing_1.xyIntegration)({ x, y: re }, { from: rangeBoundary.from, to: rangeBoundary.to, reverse: true });
         const signals = range.signals.map((signal) => {
-            const { kind = null, id, ...resSignal } = signal;
+            const { kind = null, id, peaks: inputPeaks = [], ...resSignal } = signal;
+            const peaks = inputPeaks.map((peak) => {
+                const peakDelta = (0, mapPeaks_1.getPeakDelta)(peak, shiftTarget, shiftX);
+                return {
+                    id: peak?.id || (0, uuid_1.v4)(),
+                    ...peak,
+                    ...peakDelta,
+                };
+            });
             return {
                 kind: kind || 'signal',
                 id: id || (0, uuid_1.v4)(),
+                peaks,
                 ...resSignal,
                 ...getSignalDelta(signal, shiftTarget, shiftX),
             };

package/lib/datum/data1d/utils/mapRanges.js.map

@@ -1 +1 @@
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package/lib/datum/data1d/utils/mapValues.d.ts

@@ -2,8 +2,8 @@ import { Integral } from '../../../types/Integral';
 import { Range } from '../../../types/Ranges/Ranges';
 export declare function mapValues<T extends Integral[] | Range[]>(values: T, key: string, factor: number, check: (value: any) => boolean): ({
     id: string;
-    originFrom: number;
-    originTo: number;
+    originalFrom: number;
+    originalTo: number;
     from: number;
     to: number;
     absolute: number;
@@ -11,8 +11,8 @@ export declare function mapValues<T extends Integral[] | Range[]>(values: T, key
     kind: string;
 } | {
     id: string;
-    originFrom?: number | undefined;
-    originTo?: number | undefined;
+    originalFrom?: number | undefined;
+    originalTo?: number | undefined;
     absolute: number;
     signals: import("../../..").Signal1D[];
     integration: number;

package/lib/datum/data2d/utils/mapZones.d.ts

@@ -2,35 +2,55 @@ import { Zone } from '../../../types/Zones/Zone';
 import { MapOptions } from '../../../types/common/MapOptions';
 import { Entry2D } from '../Entry2D';
 export declare function mapZones(zones: Zone[], datum: Entry2D, options?: MapOptions): {
-    id: string;
-    x: {
-        from: number;
-        to: number;
-    };
-    y: {
-        from: number;
-        to: number;
-    };
     signals: {
+        peaks: {
+            id: string;
+            x: number;
+            y: number;
+            z: number;
+            originalX?: number | undefined;
+            originalY?: number | undefined;
+            originalZ?: number | undefined;
+            width?: number | {
+                x: number;
+                y: number;
+            } | undefined;
+        }[] | undefined;
         id: string;
         kind: string;
         x: {
-            originDelta: number;
+            originalDelta: number;
             delta: number;
             nbAtoms?: number | undefined;
             diaIDs?: string[] | undefined;
         };
         y: {
-            originDelta: number;
+            originalDelta: number;
             delta: number;
             nbAtoms?: number | undefined;
             diaIDs?: string[] | undefined;
         };
         sign?: number | undefined;
-        peaks?: import("../../..").Peak2D[] | undefined;
         j?: {
             pathLength?: number | import("cheminfo-types").FromTo | undefined;
         } | undefined;
     }[];
     kind: string;
+    x: {
+        from: number;
+        to: number;
+        nbAtoms?: number | undefined;
+        diaIDs?: string[] | undefined;
+        originalFrom?: number | undefined;
+        originalTo?: number | undefined;
+    };
+    y: {
+        from: number;
+        to: number;
+        nbAtoms?: number | undefined;
+        diaIDs?: string[] | undefined;
+        originalFrom?: number | undefined;
+        originalTo?: number | undefined;
+    };
+    id: string;
 }[];

package/lib/datum/data2d/utils/mapZones.js

@@ -13,11 +13,11 @@ function getSignal(signal, shiftTarget, shift) {
             ...signal,
             x: {
                 ...x,
-                originDelta: x.delta - shift.x,
+                originalDelta: x.delta - shift.x,
             },
             y: {
                 ...y,
-                originDelta: y.delta - shift.y,
+                originalDelta: y.delta - shift.y,
             },
         };
     }
@@ -26,15 +26,63 @@ function getSignal(signal, shiftTarget, shift) {
             ...signal,
             x: {
                 ...x,
-                delta: x.originDelta + shift.x,
+                delta: x.originalDelta + shift.x,
             },
             y: {
                 ...y,
-                delta: y.originDelta + shift.y,
+                delta: y.originalDelta + shift.y,
             },
         };
     }
 }
+function getZoneAxis(zone, shiftTarget, shift) {
+    const { x, y } = zone;
+    if (shiftTarget === 'origin') {
+        return {
+            x: {
+                ...x,
+                originalFrom: x.from - shift.x,
+                originalTo: x.to - shift.x,
+            },
+            y: {
+                ...y,
+                originalFrom: y.from - shift.y,
+                originalTo: y.to - shift.y,
+            },
+        };
+    }
+    else {
+        return {
+            x: {
+                ...x,
+                from: (x?.originalFrom || 0) + shift.x,
+                to: (x?.originalTo || 0) + shift.x,
+            },
+            y: {
+                ...y,
+                from: (y?.originalFrom || 0) + shift.y,
+                to: (y?.originalTo || 0) + shift.y,
+            },
+        };
+    }
+}
+function getPeak(peak, shiftTarget, shift) {
+    const { x, y, originalX = 0, originalY = 0 } = peak;
+    if (shiftTarget === 'origin') {
+        return {
+            ...peak,
+            originalX: x - shift.x,
+            originalY: y - shift.y,
+        };
+    }
+    else {
+        return {
+            ...peak,
+            x: originalX + shift.x,
+            y: originalY + shift.y,
+        };
+    }
+}
 function mapZones(zones, datum, options = {}) {
     const { checkIsExisting = true, shiftTarget = 'origin' } = options;
     const shift = (0, getShift_1.getShift)(datum);
@@ -44,12 +92,24 @@ function mapZones(zones, datum, options = {}) {
         _zones = zones.filter((zone) => !(0, isZoneExists_1.isZoneExists)(zone, datum, error));
     }
     return _zones.map((zone) => {
-        const x = zone.x || { from: 0, to: 0 };
-        const y = zone.y || { from: 0, to: 0 };
+        zone.x = zone.x || { from: 0, to: 0 };
+        zone.y = zone.y || { from: 0, to: 0 };
         const signals = zone.signals.map((signal) => {
             const { id, kind } = signal;
+            let peaks;
+            if (signal?.peaks) {
+                peaks = (signal?.peaks || []).map((peak) => {
+                    const peakDelta = getPeak(peak, shiftTarget, shift);
+                    return {
+                        ...peak,
+                        ...peakDelta,
+                        id: peak?.id || (0, uuid_1.v4)(),
+                    };
+                });
+            }
             return {
                 ...getSignal(signal, shiftTarget, shift),
+                peaks,
                 id: id || (0, uuid_1.v4)(),
                 kind: kind || 'signal',
             };
@@ -57,8 +117,7 @@ function mapZones(zones, datum, options = {}) {
         return {
             ...zone,
             id: zone.id || (0, uuid_1.v4)(),
-            x: { from: x.from, to: x.to },
-            y: { from: y.from, to: y.to },
+            ...getZoneAxis(zone, shiftTarget, shift),
             signals,
             kind: zone.kind || SignalsKinds_1.DatumKind.signal,
         };

package/lib/datum/data2d/utils/mapZones.js.map

@@ -1 +1 @@
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+{"version":3,"file":"mapZones.js","sourceRoot":"","sources":["../../../../src/datum/data2d/utils/mapZones.ts"],"names":[],"mappings":";;;AAAA,uCAAkC;AAElC,kEAA4D;AAM5D,uEAAoE;AACpE,yCAA+C;AAC/C,iDAA8C;AAG9C,SAAS,SAAS,CAAC,MAAgB,EAAE,WAAwB,EAAE,KAAc;IAC3E,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,MAAM,CAAC;IAExB,IAAI,WAAW,KAAK,QAAQ,EAAE;QAC5B,OAAO;YACL,GAAG,MAAM;YACT,CAAC,EAAE;gBACD,GAAG,CAAC;gBACJ,aAAa,EAAE,CAAC,CAAC,KAAK,GAAG,KAAK,CAAC,CAAC;aACjC;YACD,CAAC,EAAE;gBACD,GAAG,CAAC;gBACJ,aAAa,EAAE,CAAC,CAAC,KAAK,GAAG,KAAK,CAAC,CAAC;aACjC;SACF,CAAC;KACH;SAAM;QACL,OAAO;YACL,GAAG,MAAM;YACT,CAAC,EAAE;gBACD,GAAG,CAAC;gBACJ,KAAK,EAAE,CAAC,CAAC,aAAa,GAAG,KAAK,CAAC,CAAC;aACjC;YACD,CAAC,EAAE;gBACD,GAAG,CAAC;gBACJ,KAAK,EAAE,CAAC,CAAC,aAAa,GAAG,KAAK,CAAC,CAAC;aACjC;SACF,CAAC;KACH;AACH,CAAC;AAED,SAAS,WAAW,CAAC,IAAU,EAAE,WAAwB,EAAE,KAAc;IACvE,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAI,CAAC;IAEtB,IAAI,WAAW,KAAK,QAAQ,EAAE;QAC5B,OAAO;YACL,CAAC,EAAE;gBACD,GAAG,CAAC;gBACJ,YAAY,EAAE,CAAC,CAAC,IAAI,GAAG,KAAK,CAAC,CAAC;gBAC9B,UAAU,EAAE,CAAC,CAAC,EAAE,GAAG,KAAK,CAAC,CAAC;aAC3B;YACD,CAAC,EAAE;gBACD,GAAG,CAAC;gBACJ,YAAY,EAAE,CAAC,CAAC,IAAI,GAAG,KAAK,CAAC,CAAC;gBAC9B,UAAU,EAAE,CAAC,CAAC,EAAE,GAAG,KAAK,CAAC,CAAC;aAC3B;SACF,CAAC;KACH;SAAM;QACL,OAAO;YACL,CAAC,EAAE;gBACD,GAAG,CAAC;gBACJ,IAAI,EAAE,CAAC,CAAC,EAAE,YAAY,IAAI,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC;gBACtC,EAAE,EAAE,CAAC,CAAC,EAAE,UAAU,IAAI,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC;aACnC;YACD,CAAC,EAAE;gBACD,GAAG,CAAC;gBACJ,IAAI,EAAE,CAAC,CAAC,EAAE,YAAY,IAAI,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC;gBACtC,EAAE,EAAE,CAAC,CAAC,EAAE,UAAU,IAAI,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC;aACnC;SACF,CAAC;KACH;AACH,CAAC;AACD,SAAS,OAAO,CAAC,IAAY,EAAE,WAAwB,EAAE,KAAc;IACrE,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,SAAS,GAAG,CAAC,EAAE,SAAS,GAAG,CAAC,EAAE,GAAG,IAAI,CAAC;IAEpD,IAAI,WAAW,KAAK,QAAQ,EAAE;QAC5B,OAAO;YACL,GAAG,IAAI;YACP,SAAS,EAAE,CAAC,GAAG,KAAK,CAAC,CAAC;YACtB,SAAS,EAAE,CAAC,GAAG,KAAK,CAAC,CAAC;SACvB,CAAC;KACH;SAAM;QACL,OAAO;YACL,GAAG,IAAI;YACP,CAAC,EAAE,SAAS,GAAG,KAAK,CAAC,CAAC;YACtB,CAAC,EAAE,SAAS,GAAG,KAAK,CAAC,CAAC;SACvB,CAAC;KACH;AACH,CAAC;AAED,SAAgB,QAAQ,CACtB,KAAa,EACb,KAAc,EACd,UAAsB,EAAE;IAExB,MAAM,EAAE,eAAe,GAAG,IAAI,EAAE,WAAW,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IACnE,MAAM,KAAK,GAAG,IAAA,mBAAQ,EAAC,KAAK,CAAC,CAAC;IAC9B,MAAM,KAAK,GAAG,IAAA,iDAAuB,EAAC,KAAK,CAAC,CAAC;IAE7C,IAAI,MAAM,GAAW,KAAK,CAAC;IAE3B,IAAI,eAAe,EAAE;QACnB,MAAM,GAAG,KAAK,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,CAAC,IAAA,2BAAY,EAAC,IAAI,EAAE,KAAK,EAAE,KAAK,CAAC,CAAC,CAAC;KACpE;IAED,OAAO,MAAM,CAAC,GAAG,CAAC,CAAC,IAAU,EAAE,EAAE;QAC/B,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,IAAI,EAAE,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC;QACtC,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,IAAI,EAAE,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC;QAEtC,MAAM,OAAO,GAAG,IAAI,CAAC,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;YAC1C,MAAM,EAAE,EAAE,EAAE,IAAI,EAAE,GAAG,MAAM,CAAC;YAC5B,IAAI,KAAK,CAAC;YACV,IAAI,MAAM,EAAE,KAAK,EAAE;gBACjB,KAAK,GAAG,CAAC,MAAM,EAAE,KAAK,IAAI,EAAE,CAAC,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE;oBACzC,MAAM,SAAS,GAAG,OAAO,CAAC,IAAI,EAAE,WAAW,EAAE,KAAK,CAAC,CAAC;oBACpD,OAAO;wBACL,GAAG,IAAI;wBACP,GAAG,SAAS;wBACZ,EAAE,EAAE,IAAI,EAAE,EAAE,IAAI,IAAA,SAAE,GAAE;qBACrB,CAAC;gBACJ,CAAC,CAAC,CAAC;aACJ;YACD,OAAO;gBACL,GAAG,SAAS,CAAC,MAAM,EAAE,WAAW,EAAE,KAAK,CAAC;gBACxC,KAAK;gBACL,EAAE,EAAE,EAAE,IAAI,IAAA,SAAE,GAAE;gBACd,IAAI,EAAE,IAAI,IAAI,QAAQ;aACvB,CAAC;QACJ,CAAC,CAAC,CAAC;QAEH,OAAO;YACL,GAAG,IAAI;YACP,EAAE,EAAE,IAAI,CAAC,EAAE,IAAI,IAAA,SAAE,GAAE;YACnB,GAAG,WAAW,CAAC,IAAI,EAAE,WAAW,EAAE,KAAK,CAAC;YACxC,OAAO;YACP,IAAI,EAAE,IAAI,CAAC,IAAI,IAAI,wBAAS,CAAC,MAAM;SACpC,CAAC;IACJ,CAAC,CAAC,CAAC;AACL,CAAC;AAhDD,4BAgDC"}

package/lib/index.d.ts

@@ -51,6 +51,7 @@ export * from './datum/data1d/utils/getShiftX';
 export * from './datum/data1d/utils/getSpectrumErrorValue';
 export * from './datum/data1d/utils/mapPeaks';
 export * from './datum/data1d/utils/mapRanges';
+export * from './datum/data2d/utils/mapZones';
 export * from './datum/data1d/utils/mapIntegrals';
 export * from './datum/data1d/utils/updateRanges';
 export * from './datum/data1d/utils/checkIntegralKind';

package/lib/index.js

@@ -80,6 +80,7 @@ __exportStar(require("./datum/data1d/utils/getShiftX"), exports);
 __exportStar(require("./datum/data1d/utils/getSpectrumErrorValue"), exports);
 __exportStar(require("./datum/data1d/utils/mapPeaks"), exports);
 __exportStar(require("./datum/data1d/utils/mapRanges"), exports);
+__exportStar(require("./datum/data2d/utils/mapZones"), exports);
 __exportStar(require("./datum/data1d/utils/mapIntegrals"), exports);
 __exportStar(require("./datum/data1d/utils/updateRanges"), exports);
 __exportStar(require("./datum/data1d/utils/checkIntegralKind"), exports);

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,2DAAyC;AACzC,+DAA6C;AAE7C,gEAA8C;AAC9C,oDAAkC;AAClC,mDAAiC;AAEjC,gEAA8C;AAC9C,iEAA+C;AAC/C,8DAA4C;AAE5C,uDAAqC;AACrC,sDAAoC;AAEpC,4DAA0C;AAC1C,wDAAsC;AACtC,yDAAuC;AACvC,4DAA0C;AAC1C,yDAAuC;AACvC,kEAAgD;AAChD,+DAA6C;AAC7C,qEAAmD;AAEnD,uDAAqC;AACrC,8DAA4C;AAC5C,qEAAmD;AACnD,uEAAqD;AAErD,wDAAsC;AACtC,8DAA4C;AAC5C,2DAAyC;AACzC,+DAA6C;AAE7C,0DAAwC;AACxC,2DAAyC;AACzC,2DAAyC;AAEzC,4DAA0C;AAC1C,8DAA4C;AAC5C,wDAAsC;AACtC,4DAA0C;AAE1C,0DAAwC;AACxC,+DAA6C;AAC7C,+DAA6C;AAE7C,6DAA2C;AAC3C,6DAA2C;AAE3C,4DAA0C;AAE1C,mEAAiD;AAEjD,+DAA6C;AAC7C,+DAA6C;AAC7C,gEAA8C;AAC9C,mEAAiD;AACjD,oEAAkD;AAElD,kDAAgC;AAChC,yEAAyD;AACzD,iEAA+C;AAC/C,6EAA2D;AAC3D,gEAA8C;AAC9C,iEAA+C;AAC/C,gEAA8C;AAC9C,oEAAkD;AAClD,oEAAkD;AAClD,yEAAuD;AACvD,kFAAgE;AAChE,qFAAmE;AACnE,sFAAsE"}

package/lib/peaks/NMRPeak1D.d.ts

@@ -4,4 +4,5 @@ export interface NMRPeak1D extends PeakXYWidth {
     id?: string;
     kind?: string;
     shape?: Shape1D;
+    originalX?: number;
 }

package/lib/ranges/rangesToACS.d.ts

@@ -11,12 +11,12 @@ export interface RangesToACSOptions {
      * default value depends of nucleus
      * @default 1|2
      */
-    nbDecimalDelta?: number;
+    nbDecimalDelta?: string;
     /**
      * Number of decimals to round the scalar coupling value
      * @default 1
      */
-    nbDecimalJ?: number;
+    nbDecimalJ?: string;
     /**
      * default value depends of nucleus
      * @default 400|100

package/lib/ranges/rangesToACS.js

@@ -1,26 +1,30 @@
 "use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.rangesToACS = void 0;
 const is_any_array_1 = require("is-any-array");
 const signalJoinCouplings_1 = require("../signal/signalJoinCouplings");
 const signalMultiplicityPattern_1 = require("../signal/signalMultiplicityPattern");
+const numeral_1 = __importDefault(require("numeral"));
 const globalOptions = {
     h: {
         nucleus: '1H',
-        nbDecimalDelta: 2,
-        nbDecimalJ: 1,
+        nbDecimalDelta: '0.00',
+        nbDecimalJ: '0.0',
         observedFrequency: 400,
     },
     c: {
         nucleus: '13C',
-        nbDecimalDelta: 1,
-        nbDecimalJ: 1,
+        nbDecimalDelta: '0.0',
+        nbDecimalJ: '0.0',
         observedFrequency: 100,
     },
     f: {
         nucleus: '19F',
-        nbDecimalDelta: 2,
-        nbDecimalJ: 1,
+        nbDecimalDelta: '0.00',
+        nbDecimalJ: '0.0',
         observedFrequency: 400,
     },
 };
@@ -73,7 +77,7 @@ function spectroInformation(options) {
         parenthesis.push(formatMF(options.solvent));
     }
     if (options.observedFrequency) {
-        parenthesis.push(`${(options.observedFrequency * 1).toFixed(0)} MHz`);
+        parenthesis.push(`${(0, numeral_1.default)(options.observedFrequency * 1).format('0')} MHz`);
     }
     if (parenthesis.length > 0) {
         strings += ` (${parenthesis.join(', ')}): δ `;
@@ -98,14 +102,16 @@ function pushDelta(range, acsRanges, options) {
                     return a.delta - b.delta;
                 });
             }
-            strings += `${Math.min(...fromTo).toFixed(options.nbDecimalDelta)}-${Math.max(...fromTo).toFixed(options.nbDecimalDelta)}`;
+            const to = (0, numeral_1.default)(Math.max(...fromTo));
+            const from = (0, numeral_1.default)(Math.min(...fromTo));
+            strings += `${from.format(options.nbDecimalDelta)}-${to.format(options.nbDecimalDelta)}`;
             strings += ` (${getIntegral(range, options)}`;
             if (signals.some((signal) => signal.multiplicity || (signal.js && signal.js.length > 0))) {
                 for (const signal of signals) {
                     parenthesis = [];
                     if (signal.delta !== undefined) {
                         strings = appendSeparator(strings);
-                        strings += signal.delta.toFixed(options.nbDecimalDelta);
+                        strings += (0, numeral_1.default)(signal.delta).format(options.nbDecimalDelta);
                     }
                     const range = {
                         from: Number.MIN_SAFE_INTEGER,
@@ -121,13 +127,15 @@ function pushDelta(range, acsRanges, options) {
         else {
             parenthesis = [];
             if (signals[0].delta !== undefined) {
-                strings += signals[0].delta.toFixed(options.nbDecimalDelta);
+                strings += (0, numeral_1.default)(signals[0].delta).format(options.nbDecimalDelta);
                 switchFormat(range, signals[0], parenthesis, options);
                 if (parenthesis.length > 0)
                     strings += ` (${parenthesis.join(', ')})`;
             }
             else {
-                strings += `${Math.min(...fromTo).toFixed(options.nbDecimalDelta)}-${Math.max(...fromTo).toFixed(options.nbDecimalDelta)}`;
+                const to = (0, numeral_1.default)(Math.max(...fromTo));
+                const from = (0, numeral_1.default)(Math.min(...fromTo));
+                strings += `${from.format(options.nbDecimalDelta)}-${to.format(options.nbDecimalDelta)}`;
                 switchFormat(range, signals[0], parenthesis, options);
                 if (parenthesis.length > 0)
                     strings += ` (${parenthesis})`;
@@ -135,7 +143,9 @@ function pushDelta(range, acsRanges, options) {
         }
     }
     else {
-        strings += `${Math.min(...fromTo).toFixed(options.nbDecimalDelta)}-${Math.max(...fromTo).toFixed(options.nbDecimalDelta)}`;
+        const to = (0, numeral_1.default)(Math.max(...fromTo));
+        const from = (0, numeral_1.default)(Math.min(...fromTo));
+        strings += `${from.format(options.nbDecimalDelta)}-${to.format(options.nbDecimalDelta)}`;
         const signal = {};
         switchFormat(range, signal, parenthesis, options);
         if (parenthesis.length > 0)
@@ -150,7 +160,8 @@ function getIntegral(range, options) {
     }
     else if (range.integration) {
         const { nucleus } = options;
-        integration = range.integration.toFixed(0) + nucleus[nucleus.length - 1];
+        integration =
+            (0, numeral_1.default)(range.integration).format('0') + nucleus[nucleus.length - 1];
     }
     return integration;
 }
@@ -217,7 +228,7 @@ function pushCoupling(signal, parenthesis, options) {
         const values = [];
         for (const j of signal.js) {
             if (j.coupling !== undefined) {
-                values.push(j.coupling.toFixed(options.nbDecimalJ));
+                values.push((0, numeral_1.default)(j.coupling).format(options.nbDecimalJ));
             }
         }
         if (values.length > 0) {