nmr-processing 9.7.3 → 9.7.5
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/lib/signals/signalsToXY.js +1 -1
- package/lib/signals/signalsToXY.js.map +1 -1
- package/lib/xy/xyAutoPeaksPicking.d.ts +8 -0
- package/lib/xy/xyAutoPeaksPicking.js +25 -1
- package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib-esm/signals/signalsToXY.js +2 -2
- package/lib-esm/signals/signalsToXY.js.map +1 -1
- package/lib-esm/xy/xyAutoPeaksPicking.js +23 -0
- package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
- package/package.json +1 -1
- package/src/signals/signalsToXY.ts +2 -2
- package/src/xy/xyAutoPeaksPicking.ts +28 -0
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@@ -50,7 +50,7 @@ function signalsToXY(signals, options = {}) {
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maxClusterSize,
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shape,
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});
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53
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-
if (maxValue) {
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53
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+
if (maxValue && (0, ml_spectra_processing_1.xIsMonotonic)(spectrum.y) === 0) {
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spectrum.y = (0, ml_spectra_processing_1.xRescale)(spectrum.y, { max: maxValue });
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}
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return spectrum;
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"signalsToXY.js","sourceRoot":"","sources":["../../src/signals/signalsToXY.ts"],"names":[],"mappings":";;;;;;AACA,
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1
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+
{"version":3,"file":"signalsToXY.js","sourceRoot":"","sources":["../../src/signals/signalsToXY.ts"],"names":[],"mappings":";;;;;;AACA,iEAAgF;AAMhF,0EAAuE;AACvE,yEAAiD;AACjD,kEAA+D;AA8C/D,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,4DAA4D;QAC5D,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;QACzD,KAAK,MAAM,CAAC,IAAI,MAAM,CAAC,EAAE,EAAE;YACzB,uDAAuD;YACvD,IAAI,CAAC,CAAC,CAAC,KAAK;gBAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;SACrD;KACF;AACH,CAAC;AAED;;GAEG;AACH,SAAgB,WAAW,CACzB,OAAsB,EACtB,UAA8B,EAAE;IAEhC,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAC3B,IAAI,EACF,SAAS,GAAG,GAAG,EACf,KAAK,GAAG;QACN,IAAI,EAAE,UAAU;KACjB,EACD,IAAI,GAAG,CAAC,EACR,EAAE,GAAG,EAAE,EACP,SAAS,GAAG,CAAC,EACb,QAAQ,GAAG,EAAE,GAAG,IAAI,EACpB,QAAQ,GAAG,GAAG,EACd,cAAc,GAAG,CAAC,GACnB,GAAG,OAAO,CAAC;IAEZ,IAAI,OAAO,CAAC,MAAM,KAAK,CAAC,EAAE;QACxB,OAAO;YACL,CAAC,EAAE,IAAA,uCAAe,EAAC,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,CAAC;YAChD,CAAC,EAAE,KAAK,CAAC,IAAI,CAAC,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;SAC1C,CAAC;KACH;IAED,IAAI,UAAU,GAAG,IAAA,yCAAmB,EAAC,OAAO,CAAC,CAAC;IAE9C,UAAU,CAAC,QAAQ,GAAG,IAAA,iCAAe,EAAC,UAAU,EAAE;QAChD,SAAS;QACT,cAAc;KACf,CAAC,CAAC;IAEH,IAAI,QAAQ,GAAG,IAAA,oBAAU,EAAC,UAAU,EAAE;QACpC,SAAS;QACT,IAAI;QACJ,EAAE;QACF,QAAQ;QACR,SAAS;QACT,cAAc;QACd,KAAK;KACN,CAAC,CAAC;IAEH,IAAI,QAAQ,IAAI,IAAA,oCAAY,EAAC,QAAQ,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;QAC9C,QAAQ,CAAC,CAAC,GAAG,IAAA,gCAAQ,EAAC,QAAQ,CAAC,CAAC,EAAE,EAAE,GAAG,EAAE,QAAQ,EAAE,CAAC,CAAC;KACtD;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC;AA/CD,kCA+CC"}
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@@ -44,3 +44,11 @@ export interface OptionsXYAutoPeaksPicking extends Partial<GetPeakListOptions> {
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}
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export type NMRPeak1DWithShapeID = MakeMandatory<NMRPeak1D, 'id' | 'shape'>;
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export declare function xyAutoPeaksPicking(data: DataXY, options: OptionsXYAutoPeaksPicking): NMRPeak1DWithShapeID[];
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/**
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* error for default windowSize computation
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* out in data, all data relative to the computation
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*/
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export declare class XYAutoPeaksPickingWindowSizeError extends Error {
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data: Record<string, unknown>;
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constructor(data: Record<string, unknown>);
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}
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@@ -1,6 +1,6 @@
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1
1
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"use strict";
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.xyAutoPeaksPicking = void 0;
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exports.XYAutoPeaksPickingWindowSizeError = exports.xyAutoPeaksPicking = void 0;
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const ml_gsd_1 = require("ml-gsd");
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const ml_spectra_processing_1 = require("ml-spectra-processing");
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const convertWidthToHz_1 = require("../peaks/util/convertWidthToHz");
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@@ -10,6 +10,19 @@ function xyAutoPeaksPicking(data, options) {
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// we can consider a peak with of 0.5 Hz for the windowSize
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let ws = Math.max(Math.round(pointsPerHz / 2), 5);
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const { windowSize = ws - (ws % 2) + 1, polynomial = 3 } = sgOptions;
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// check falsy values including NaN
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if (!windowSize) {
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throw new XYAutoPeaksPickingWindowSizeError({
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windowSize,
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ws,
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pointsPerHz,
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frequency,
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x: data.x.slice(0, 2),
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sgOptions,
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autoWindowSizeFormula: 'ws - (ws % 2) + 1',
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pointsPerHzFormula: '1 / frequency / (x[1] - x[0])',
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});
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}
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if (data.x.length < windowSize)
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return [];
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if (from !== undefined && to !== undefined) {
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@@ -108,4 +121,15 @@ function toNMRPeak1DStructure(peak) {
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shape,
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};
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}
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/**
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* error for default windowSize computation
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* out in data, all data relative to the computation
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*/
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class XYAutoPeaksPickingWindowSizeError extends Error {
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constructor(data) {
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super('windowSize must be an odd integer >= 5, check data property of this error for contextual information');
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this.data = data;
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}
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}
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exports.XYAutoPeaksPickingWindowSizeError = XYAutoPeaksPickingWindowSizeError;
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//# sourceMappingURL=xyAutoPeaksPicking.js.map
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":";;;AACA,mCAUgB;AAEhB,iEAI+B;AAG/B,qEAAkE;AAgElE,SAAgB,kBAAkB,CAChC,IAAY,EACZ,OAAkC;IAElC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,SAAS,EACT,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,YAAY,GAAG,CAAC,EAChB,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,SAAS,GAAG,EAAE,EACd,SAAS,GAAG,UAAU,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,WAAW,GAAG,CAAC,GAAG,SAAS,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC1D,2DAA2D;IAC3D,IAAI,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,CAAC,WAAW,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;IAElD,MAAM,EAAE,UAAU,GAAG,EAAE,GAAG,CAAC,EAAE,GAAG,CAAC,CAAC,GAAG,CAAC,EAAE,UAAU,GAAG,CAAC,EAAE,GAAG,SAAS,CAAC;IAErE,IAAI,IAAI,CAAC,CAAC,CAAC,MAAM,GAAG,UAAU;QAAE,OAAO,EAAE,CAAC;IAE1C,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,IAAA,iCAAS,EAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IAED,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAuB;QACvC,KAAK;QACL,SAAS;QACT,UAAU;QACV,QAAQ;QACR,YAAY;QACZ,WAAW,EAAE,IAAI;QACjB,SAAS,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE;QACrC,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,QAAQ,SAAS,EAAE;QACjB,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;SAC1C;QACD,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC,CAAC;SACvD;QACD,KAAK,MAAM,CAAC,CAAC;YACX,OAAO;gBACL,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC;gBACpC,GAAG,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC;aAClD,CAAC;SACH;QACD,OAAO,CAAC,CAAC;YACP,MAAM,SAAS,GAAU,SAAS,CAAC;YACnC,4EAA4E;YAC5E,MAAM,KAAK,CAAC,wBAAwB,SAAS,EAAE,CAAC,CAAC;SAClD;KACF;AACH,CAAC;
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{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":";;;AACA,mCAUgB;AAEhB,iEAI+B;AAG/B,qEAAkE;AAgElE,SAAgB,kBAAkB,CAChC,IAAY,EACZ,OAAkC;IAElC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,SAAS,EACT,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,YAAY,GAAG,CAAC,EAChB,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,SAAS,GAAG,EAAE,EACd,SAAS,GAAG,UAAU,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,WAAW,GAAG,CAAC,GAAG,SAAS,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC1D,2DAA2D;IAC3D,IAAI,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,CAAC,WAAW,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;IAElD,MAAM,EAAE,UAAU,GAAG,EAAE,GAAG,CAAC,EAAE,GAAG,CAAC,CAAC,GAAG,CAAC,EAAE,UAAU,GAAG,CAAC,EAAE,GAAG,SAAS,CAAC;IAErE,mCAAmC;IACnC,IAAI,CAAC,UAAU,EAAE;QACf,MAAM,IAAI,iCAAiC,CAAC;YAC1C,UAAU;YACV,EAAE;YACF,WAAW;YACX,SAAS;YACT,CAAC,EAAE,IAAI,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC;YACrB,SAAS;YACT,qBAAqB,EAAE,mBAAmB;YAC1C,kBAAkB,EAAE,+BAA+B;SACpD,CAAC,CAAC;KACJ;IAED,IAAI,IAAI,CAAC,CAAC,CAAC,MAAM,GAAG,UAAU;QAAE,OAAO,EAAE,CAAC;IAE1C,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,IAAA,iCAAS,EAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IAED,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAuB;QACvC,KAAK;QACL,SAAS;QACT,UAAU;QACV,QAAQ;QACR,YAAY;QACZ,WAAW,EAAE,IAAI;QACjB,SAAS,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE;QACrC,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,QAAQ,SAAS,EAAE;QACjB,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;SAC1C;QACD,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC,CAAC;SACvD;QACD,KAAK,MAAM,CAAC,CAAC;YACX,OAAO;gBACL,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC;gBACpC,GAAG,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC;aAClD,CAAC;SACH;QACD,OAAO,CAAC,CAAC;YACP,MAAM,SAAS,GAAU,SAAS,CAAC;YACnC,4EAA4E;YAC5E,MAAM,KAAK,CAAC,wBAAwB,SAAS,EAAE,CAAC,CAAC;SAClD;KACF;AACH,CAAC;AAvFD,gDAuFC;AAED,SAAS,gBAAgB,CACvB,IAAY,EACZ,MAA4B,EAC5B,cAAkC;IAElC,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;IAC5C,cAAc,CAAC,WAAW,GAAG,KAAK,CAAC;IACnC,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;AAC3C,CAAC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA2B;IAC5D,MAAM,EACJ,KAAK,EACL,SAAS,EACT,UAAU,EACV,QAAQ,EACR,WAAW,EACX,YAAY,EACZ,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,MAAM,KAAK,GAAG,IAAA,YAAG,EAAC,IAAI,EAAE;QACtB,SAAS;QACT,WAAW;QACX,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,MAAM,QAAQ,GAAG,IAAA,iBAAQ,EAAC,KAAK,EAAE,EAAE,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,CAAC,CAAC;IAE3D,MAAM,QAAQ,GAAG,UAAU;QACzB,CAAC,CAAC,IAAA,uBAAc,EAAC,QAAQ,EAAE;YACvB,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC,GAAG,CAAC,oBAAoB,CAAC;QAC9B,CAAC,CAAC,QAAQ,CAAC,GAAG,CAAC,oBAAoB,CAAC,CAAC;IAEvC,OAAO,IAAA,mCAAgB,EACrB,QAAQ;QACN,CAAC,CAAC,IAAA,sBAAa,EAAC,IAAI,EAAE,QAAQ,EAAE;YAC5B,KAAK;YACL,YAAY;YACZ,YAAY;SACb,CAAC,CAAC,GAAG,CAAC,oBAAoB,CAAC;QAC9B,CAAC,CAAC,QAAQ,EACZ,EAAE,SAAS,EAAE,CACd,CAAC;AACJ,CAAC;AAED,SAAS,SAAS,CAAC,IAA6B,EAAE,OAAyB;IACzE,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,GAAG,OAAO,CAAC;IAE5D,MAAM,YAAY,GAAG,CAAC,UAAkB,EAAE,EAAE,CAC1C,OAAO,UAAU,KAAK,QAAQ;QAC5B,CAAC,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,CAAC,UAAU,EAAE;QACjD,CAAC,CAAC,UAAU,CAAC;IAEjB,IAAI,UAAU,EAAE;QACd,OAAO,YAAY,CAAC,UAAU,CAAC,CAAC;KACjC;SAAM;QACL,OAAO,UAAU;YACf,CAAC,CAAC,IAAA,qCAAa,EAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,IAAA,uCAAe,EAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC;AAED,SAAS,oBAAoB,CAC3B,IAAyC;IAEzC,MAAM,EAAE,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,KAAK,EAAE,GAAG,IAAI,CAAC;IACxC,OAAO;QACL,EAAE;QACF,CAAC;QACD,CAAC;QACD,KAAK;QACL,KAAK;KACN,CAAC;AACJ,CAAC;AAED;;;GAGG;AACH,MAAa,iCAAkC,SAAQ,KAAK;IAE1D,YAAY,IAA6B;QACvC,KAAK,CACH,sGAAsG,CACvG,CAAC;QACF,IAAI,CAAC,IAAI,GAAG,IAAI,CAAC;IACnB,CAAC;CACF;AARD,8EAQC"}
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@@ -1,4 +1,4 @@
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import { xSequentialFill, xRescale } from 'ml-spectra-processing';
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import { xSequentialFill, xRescale, xIsMonotonic } from 'ml-spectra-processing';
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import { signalsToSpinSystem } from './simulation/signalsToSpinSystem';
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import simulate1D from './simulation/simulate1D';
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import { splitSpinSystem } from './simulation/splitSpinSystem';
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@@ -44,7 +44,7 @@ export function signalsToXY(signals, options = {}) {
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maxClusterSize,
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shape,
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});
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if (maxValue) {
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if (maxValue && xIsMonotonic(spectrum.y) === 0) {
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spectrum.y = xRescale(spectrum.y, { max: maxValue });
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}
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return spectrum;
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@@ -1 +1 @@
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{"version":3,"file":"signalsToXY.js","sourceRoot":"","sources":["../../src/signals/signalsToXY.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,eAAe,EAAE,QAAQ,EAAE,MAAM,uBAAuB,CAAC;
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+
{"version":3,"file":"signalsToXY.js","sourceRoot":"","sources":["../../src/signals/signalsToXY.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,eAAe,EAAE,QAAQ,EAAE,YAAY,EAAE,MAAM,uBAAuB,CAAC;AAMhF,OAAO,EAAE,mBAAmB,EAAE,MAAM,kCAAkC,CAAC;AACvE,OAAO,UAAU,MAAM,yBAAyB,CAAC;AACjD,OAAO,EAAE,eAAe,EAAE,MAAM,8BAA8B,CAAC;AA8C/D,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,4DAA4D;QAC5D,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;QACzD,KAAK,MAAM,CAAC,IAAI,MAAM,CAAC,EAAE,EAAE;YACzB,uDAAuD;YACvD,IAAI,CAAC,CAAC,CAAC,KAAK;gBAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;SACrD;KACF;AACH,CAAC;AAED;;GAEG;AACH,MAAM,UAAU,WAAW,CACzB,OAAsB,EACtB,UAA8B,EAAE;IAEhC,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAC3B,IAAI,EACF,SAAS,GAAG,GAAG,EACf,KAAK,GAAG;QACN,IAAI,EAAE,UAAU;KACjB,EACD,IAAI,GAAG,CAAC,EACR,EAAE,GAAG,EAAE,EACP,SAAS,GAAG,CAAC,EACb,QAAQ,GAAG,EAAE,GAAG,IAAI,EACpB,QAAQ,GAAG,GAAG,EACd,cAAc,GAAG,CAAC,GACnB,GAAG,OAAO,CAAC;IAEZ,IAAI,OAAO,CAAC,MAAM,KAAK,CAAC,EAAE;QACxB,OAAO;YACL,CAAC,EAAE,eAAe,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,CAAC;YAChD,CAAC,EAAE,KAAK,CAAC,IAAI,CAAC,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;SAC1C,CAAC;KACH;IAED,IAAI,UAAU,GAAG,mBAAmB,CAAC,OAAO,CAAC,CAAC;IAE9C,UAAU,CAAC,QAAQ,GAAG,eAAe,CAAC,UAAU,EAAE;QAChD,SAAS;QACT,cAAc;KACf,CAAC,CAAC;IAEH,IAAI,QAAQ,GAAG,UAAU,CAAC,UAAU,EAAE;QACpC,SAAS;QACT,IAAI;QACJ,EAAE;QACF,QAAQ;QACR,SAAS;QACT,cAAc;QACd,KAAK;KACN,CAAC,CAAC;IAEH,IAAI,QAAQ,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;QAC9C,QAAQ,CAAC,CAAC,GAAG,QAAQ,CAAC,QAAQ,CAAC,CAAC,EAAE,EAAE,GAAG,EAAE,QAAQ,EAAE,CAAC,CAAC;KACtD;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC"}
|
|
@@ -7,6 +7,19 @@ export function xyAutoPeaksPicking(data, options) {
|
|
|
7
7
|
// we can consider a peak with of 0.5 Hz for the windowSize
|
|
8
8
|
let ws = Math.max(Math.round(pointsPerHz / 2), 5);
|
|
9
9
|
const { windowSize = ws - (ws % 2) + 1, polynomial = 3 } = sgOptions;
|
|
10
|
+
// check falsy values including NaN
|
|
11
|
+
if (!windowSize) {
|
|
12
|
+
throw new XYAutoPeaksPickingWindowSizeError({
|
|
13
|
+
windowSize,
|
|
14
|
+
ws,
|
|
15
|
+
pointsPerHz,
|
|
16
|
+
frequency,
|
|
17
|
+
x: data.x.slice(0, 2),
|
|
18
|
+
sgOptions,
|
|
19
|
+
autoWindowSizeFormula: 'ws - (ws % 2) + 1',
|
|
20
|
+
pointsPerHzFormula: '1 / frequency / (x[1] - x[0])',
|
|
21
|
+
});
|
|
22
|
+
}
|
|
10
23
|
if (data.x.length < windowSize)
|
|
11
24
|
return [];
|
|
12
25
|
if (from !== undefined && to !== undefined) {
|
|
@@ -104,4 +117,14 @@ function toNMRPeak1DStructure(peak) {
|
|
|
104
117
|
shape,
|
|
105
118
|
};
|
|
106
119
|
}
|
|
120
|
+
/**
|
|
121
|
+
* error for default windowSize computation
|
|
122
|
+
* out in data, all data relative to the computation
|
|
123
|
+
*/
|
|
124
|
+
export class XYAutoPeaksPickingWindowSizeError extends Error {
|
|
125
|
+
constructor(data) {
|
|
126
|
+
super('windowSize must be an odd integer >= 5, check data property of this error for contextual information');
|
|
127
|
+
this.data = data;
|
|
128
|
+
}
|
|
129
|
+
}
|
|
107
130
|
//# sourceMappingURL=xyAutoPeaksPicking.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EACL,GAAG,EACH,aAAa,EACb,cAAc,EAMd,QAAQ,GACT,MAAM,QAAQ,CAAC;AAEhB,OAAO,EACL,SAAS,EACT,aAAa,EACb,eAAe,GAChB,MAAM,uBAAuB,CAAC;AAG/B,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AAgElE,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,OAAkC;IAElC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,SAAS,EACT,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,YAAY,GAAG,CAAC,EAChB,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,SAAS,GAAG,EAAE,EACd,SAAS,GAAG,UAAU,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,WAAW,GAAG,CAAC,GAAG,SAAS,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC1D,2DAA2D;IAC3D,IAAI,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,CAAC,WAAW,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;IAElD,MAAM,EAAE,UAAU,GAAG,EAAE,GAAG,CAAC,EAAE,GAAG,CAAC,CAAC,GAAG,CAAC,EAAE,UAAU,GAAG,CAAC,EAAE,GAAG,SAAS,CAAC;IAErE,IAAI,IAAI,CAAC,CAAC,CAAC,MAAM,GAAG,UAAU;QAAE,OAAO,EAAE,CAAC;IAE1C,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,SAAS,CAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IAED,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAuB;QACvC,KAAK;QACL,SAAS;QACT,UAAU;QACV,QAAQ;QACR,YAAY;QACZ,WAAW,EAAE,IAAI;QACjB,SAAS,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE;QACrC,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,QAAQ,SAAS,EAAE;QACjB,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;SAC1C;QACD,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC,CAAC;SACvD;QACD,KAAK,MAAM,CAAC,CAAC;YACX,OAAO;gBACL,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC;gBACpC,GAAG,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC;aAClD,CAAC;SACH;QACD,OAAO,CAAC,CAAC;YACP,MAAM,SAAS,GAAU,SAAS,CAAC;YACnC,4EAA4E;YAC5E,MAAM,KAAK,CAAC,wBAAwB,SAAS,EAAE,CAAC,CAAC;SAClD;KACF;AACH,CAAC;AAED,SAAS,gBAAgB,CACvB,IAAY,EACZ,MAA4B,EAC5B,cAAkC;IAElC,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;IAC5C,cAAc,CAAC,WAAW,GAAG,KAAK,CAAC;IACnC,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;AAC3C,CAAC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA2B;IAC5D,MAAM,EACJ,KAAK,EACL,SAAS,EACT,UAAU,EACV,QAAQ,EACR,WAAW,EACX,YAAY,EACZ,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,MAAM,KAAK,GAAG,GAAG,CAAC,IAAI,EAAE;QACtB,SAAS;QACT,WAAW;QACX,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,MAAM,QAAQ,GAAG,QAAQ,CAAC,KAAK,EAAE,EAAE,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,CAAC,CAAC;IAE3D,MAAM,QAAQ,GAAG,UAAU;QACzB,CAAC,CAAC,cAAc,CAAC,QAAQ,EAAE;YACvB,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC,GAAG,CAAC,oBAAoB,CAAC;QAC9B,CAAC,CAAC,QAAQ,CAAC,GAAG,CAAC,oBAAoB,CAAC,CAAC;IAEvC,OAAO,gBAAgB,CACrB,QAAQ;QACN,CAAC,CAAC,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE;YAC5B,KAAK;YACL,YAAY;YACZ,YAAY;SACb,CAAC,CAAC,GAAG,CAAC,oBAAoB,CAAC;QAC9B,CAAC,CAAC,QAAQ,EACZ,EAAE,SAAS,EAAE,CACd,CAAC;AACJ,CAAC;AAED,SAAS,SAAS,CAAC,IAA6B,EAAE,OAAyB;IACzE,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,GAAG,OAAO,CAAC;IAE5D,MAAM,YAAY,GAAG,CAAC,UAAkB,EAAE,EAAE,CAC1C,OAAO,UAAU,KAAK,QAAQ;QAC5B,CAAC,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,CAAC,UAAU,EAAE;QACjD,CAAC,CAAC,UAAU,CAAC;IAEjB,IAAI,UAAU,EAAE;QACd,OAAO,YAAY,CAAC,UAAU,CAAC,CAAC;KACjC;SAAM;QACL,OAAO,UAAU;YACf,CAAC,CAAC,aAAa,CAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,eAAe,CAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC;AAED,SAAS,oBAAoB,CAC3B,IAAyC;IAEzC,MAAM,EAAE,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,KAAK,EAAE,GAAG,IAAI,CAAC;IACxC,OAAO;QACL,EAAE;QACF,CAAC;QACD,CAAC;QACD,KAAK;QACL,KAAK;KACN,CAAC;AACJ,CAAC"}
|
|
1
|
+
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EACL,GAAG,EACH,aAAa,EACb,cAAc,EAMd,QAAQ,GACT,MAAM,QAAQ,CAAC;AAEhB,OAAO,EACL,SAAS,EACT,aAAa,EACb,eAAe,GAChB,MAAM,uBAAuB,CAAC;AAG/B,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AAgElE,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,OAAkC;IAElC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,SAAS,EACT,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,YAAY,GAAG,CAAC,EAChB,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,SAAS,GAAG,EAAE,EACd,SAAS,GAAG,UAAU,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,WAAW,GAAG,CAAC,GAAG,SAAS,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC1D,2DAA2D;IAC3D,IAAI,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,CAAC,WAAW,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;IAElD,MAAM,EAAE,UAAU,GAAG,EAAE,GAAG,CAAC,EAAE,GAAG,CAAC,CAAC,GAAG,CAAC,EAAE,UAAU,GAAG,CAAC,EAAE,GAAG,SAAS,CAAC;IAErE,mCAAmC;IACnC,IAAI,CAAC,UAAU,EAAE;QACf,MAAM,IAAI,iCAAiC,CAAC;YAC1C,UAAU;YACV,EAAE;YACF,WAAW;YACX,SAAS;YACT,CAAC,EAAE,IAAI,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,EAAE,CAAC,CAAC;YACrB,SAAS;YACT,qBAAqB,EAAE,mBAAmB;YAC1C,kBAAkB,EAAE,+BAA+B;SACpD,CAAC,CAAC;KACJ;IAED,IAAI,IAAI,CAAC,CAAC,CAAC,MAAM,GAAG,UAAU;QAAE,OAAO,EAAE,CAAC;IAE1C,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,SAAS,CAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IAED,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAuB;QACvC,KAAK;QACL,SAAS;QACT,UAAU;QACV,QAAQ;QACR,YAAY;QACZ,WAAW,EAAE,IAAI;QACjB,SAAS,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE;QACrC,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,QAAQ,SAAS,EAAE;QACjB,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;SAC1C;QACD,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC,CAAC;SACvD;QACD,KAAK,MAAM,CAAC,CAAC;YACX,OAAO;gBACL,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC;gBACpC,GAAG,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC;aAClD,CAAC;SACH;QACD,OAAO,CAAC,CAAC;YACP,MAAM,SAAS,GAAU,SAAS,CAAC;YACnC,4EAA4E;YAC5E,MAAM,KAAK,CAAC,wBAAwB,SAAS,EAAE,CAAC,CAAC;SAClD;KACF;AACH,CAAC;AAED,SAAS,gBAAgB,CACvB,IAAY,EACZ,MAA4B,EAC5B,cAAkC;IAElC,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;IAC5C,cAAc,CAAC,WAAW,GAAG,KAAK,CAAC;IACnC,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;AAC3C,CAAC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA2B;IAC5D,MAAM,EACJ,KAAK,EACL,SAAS,EACT,UAAU,EACV,QAAQ,EACR,WAAW,EACX,YAAY,EACZ,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,MAAM,KAAK,GAAG,GAAG,CAAC,IAAI,EAAE;QACtB,SAAS;QACT,WAAW;QACX,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,MAAM,QAAQ,GAAG,QAAQ,CAAC,KAAK,EAAE,EAAE,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,CAAC,CAAC;IAE3D,MAAM,QAAQ,GAAG,UAAU;QACzB,CAAC,CAAC,cAAc,CAAC,QAAQ,EAAE;YACvB,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC,GAAG,CAAC,oBAAoB,CAAC;QAC9B,CAAC,CAAC,QAAQ,CAAC,GAAG,CAAC,oBAAoB,CAAC,CAAC;IAEvC,OAAO,gBAAgB,CACrB,QAAQ;QACN,CAAC,CAAC,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE;YAC5B,KAAK;YACL,YAAY;YACZ,YAAY;SACb,CAAC,CAAC,GAAG,CAAC,oBAAoB,CAAC;QAC9B,CAAC,CAAC,QAAQ,EACZ,EAAE,SAAS,EAAE,CACd,CAAC;AACJ,CAAC;AAED,SAAS,SAAS,CAAC,IAA6B,EAAE,OAAyB;IACzE,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,GAAG,OAAO,CAAC;IAE5D,MAAM,YAAY,GAAG,CAAC,UAAkB,EAAE,EAAE,CAC1C,OAAO,UAAU,KAAK,QAAQ;QAC5B,CAAC,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,CAAC,UAAU,EAAE;QACjD,CAAC,CAAC,UAAU,CAAC;IAEjB,IAAI,UAAU,EAAE;QACd,OAAO,YAAY,CAAC,UAAU,CAAC,CAAC;KACjC;SAAM;QACL,OAAO,UAAU;YACf,CAAC,CAAC,aAAa,CAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,eAAe,CAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC;AAED,SAAS,oBAAoB,CAC3B,IAAyC;IAEzC,MAAM,EAAE,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,KAAK,EAAE,GAAG,IAAI,CAAC;IACxC,OAAO;QACL,EAAE;QACF,CAAC;QACD,CAAC;QACD,KAAK;QACL,KAAK;KACN,CAAC;AACJ,CAAC;AAED;;;GAGG;AACH,MAAM,OAAO,iCAAkC,SAAQ,KAAK;IAE1D,YAAY,IAA6B;QACvC,KAAK,CACH,sGAAsG,CACvG,CAAC;QACF,IAAI,CAAC,IAAI,GAAG,IAAI,CAAC;IACnB,CAAC;CACF"}
|
package/package.json
CHANGED
|
@@ -1,5 +1,5 @@
|
|
|
1
1
|
import type { Shape1D } from 'ml-peak-shape-generator';
|
|
2
|
-
import { xSequentialFill, xRescale } from 'ml-spectra-processing';
|
|
2
|
+
import { xSequentialFill, xRescale, xIsMonotonic } from 'ml-spectra-processing';
|
|
3
3
|
|
|
4
4
|
import type { MakeMandatory } from '../utilities/MakeMandatory';
|
|
5
5
|
|
|
@@ -112,7 +112,7 @@ export function signalsToXY(
|
|
|
112
112
|
shape,
|
|
113
113
|
});
|
|
114
114
|
|
|
115
|
-
if (maxValue) {
|
|
115
|
+
if (maxValue && xIsMonotonic(spectrum.y) === 0) {
|
|
116
116
|
spectrum.y = xRescale(spectrum.y, { max: maxValue });
|
|
117
117
|
}
|
|
118
118
|
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@@ -112,6 +112,20 @@ export function xyAutoPeaksPicking(
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112
112
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113
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const { windowSize = ws - (ws % 2) + 1, polynomial = 3 } = sgOptions;
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114
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115
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+
// check falsy values including NaN
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116
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if (!windowSize) {
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117
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throw new XYAutoPeaksPickingWindowSizeError({
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118
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windowSize,
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119
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ws,
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120
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pointsPerHz,
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121
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frequency,
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122
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x: data.x.slice(0, 2),
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123
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sgOptions,
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124
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autoWindowSizeFormula: 'ws - (ws % 2) + 1',
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125
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pointsPerHzFormula: '1 / frequency / (x[1] - x[0])',
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126
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});
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127
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}
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128
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+
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115
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if (data.x.length < windowSize) return [];
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if (from !== undefined && to !== undefined) {
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@@ -245,3 +259,17 @@ function toNMRPeak1DStructure(
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shape,
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};
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}
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+
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263
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/**
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* error for default windowSize computation
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265
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* out in data, all data relative to the computation
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266
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*/
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267
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export class XYAutoPeaksPickingWindowSizeError extends Error {
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268
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data: Record<string, unknown>;
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269
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constructor(data: Record<string, unknown>) {
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270
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super(
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271
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'windowSize must be an odd integer >= 5, check data property of this error for contextual information',
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272
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);
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273
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this.data = data;
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}
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275
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}
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