nmr-processing 8.5.1 → 8.6.0
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/ranges/rangesToXY.d.ts +2 -1
- package/lib/ranges/rangesToXY.js +2 -5
- package/lib/ranges/rangesToXY.js.map +1 -1
- package/lib/signals/signalsToXY.js +2 -2
- package/lib/signals/signalsToXY.js.map +1 -1
- package/lib/xy/xyAutoPeaksPicking.js +2 -1
- package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib/xy/xyPeaksOptimization.d.ts +3 -0
- package/lib/xy/xyPeaksOptimization.js +9 -0
- package/lib/xy/xyPeaksOptimization.js.map +1 -0
- package/lib-esm/ranges/rangesToXY.js +2 -2
- package/lib-esm/ranges/rangesToXY.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 +3 -2
- package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib-esm/xy/xyPeaksOptimization.js +5 -0
- package/lib-esm/xy/xyPeaksOptimization.js.map +1 -0
- package/package.json +4 -6
- package/src/ranges/rangesToXY.ts +2 -2
- package/src/signals/signalsToXY.ts +2 -2
- package/src/xy/xyAutoPeaksPicking.ts +3 -2
- package/src/xy/xyPeaksOptimization.ts +10 -0
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@@ -1,3 +1,4 @@
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+
import { DoubleArray } from 'cheminfo-types';
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import type { Shape1D } from 'ml-peak-shape-generator';
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import type { NMRRange } from '../xy/NMRRange';
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export interface RangeToXYOptions {
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@@ -33,6 +34,6 @@ export interface RangeToXYOptions {
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shape: Shape1D;
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}
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export declare function rangesToXY(ranges: NMRRange[], options?: any): {
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x:
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x: DoubleArray;
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y: Float64Array;
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};
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package/lib/ranges/rangesToXY.js
CHANGED
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@@ -1,10 +1,7 @@
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"use strict";
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var __importDefault = (this && this.__importDefault) || function (mod) {
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return (mod && mod.__esModule) ? mod : { "default": mod };
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-
};
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.rangesToXY = void 0;
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const
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const ml_spectra_processing_1 = require("ml-spectra-processing");
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const spectrum_generator_1 = require("spectrum-generator");
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const hackSignalsToXY_1 = require("../signals/hackSignalsToXY");
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function checkForSignals(ranges) {
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@@ -64,7 +61,7 @@ function rangesToXY(ranges, options = {}) {
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addSpectrum(spectrum, rangeSpectrum);
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}
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return {
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x: (0,
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x: (0, ml_spectra_processing_1.xSequentialFill)({ from, to, size: nbPoints }),
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y: spectrum,
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};
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}
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@@ -1 +1 @@
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-
{"version":3,"file":"rangesToXY.js","sourceRoot":"","sources":["../../src/ranges/rangesToXY.ts"],"names":[],"mappings":"
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{"version":3,"file":"rangesToXY.js","sourceRoot":"","sources":["../../src/ranges/rangesToXY.ts"],"names":[],"mappings":";;;AAEA,iEAAwD;AACxD,2DAAuD;AAGvD,gEAA6D;AAsC7D,SAAS,eAAe,CACtB,MAAkB;IAElB,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,CAAC,KAAK,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,uBAAuB,CAAC,CAAC;KAC9D;AACH,CAAC;AAED,MAAM,aAAa,GAAG,CAAC,OAAO,GAAG,EAAE,EAAE,EAAE;IACrC,QAAQ,OAAO,CAAC,WAAW,EAAE,EAAE;QAC7B,KAAK,KAAK;YACR,OAAO,EAAE,IAAI,EAAE,CAAC,CAAC,EAAE,EAAE,EAAE,GAAG,EAAE,CAAC;QAC/B;YACE,OAAO,EAAE,IAAI,EAAE,CAAC,GAAG,EAAE,EAAE,EAAE,IAAI,EAAE,CAAC;KACnC;AACH,CAAC,CAAC;AAEF,SAAgB,UAAU,CAAC,MAAkB,EAAE,UAAe,EAAE;IAC9D,eAAe,CAAC,MAAM,CAAC,CAAC;IACxB,IAAI,EACF,SAAS,GAAG,GAAG,EACf,SAAS,GAAG,CAAC,EACb,QAAQ,GAAG,EAAE,GAAG,IAAI,EACpB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,GAC7B,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,CAAC,CAAc,EAAE,CAAc,EAAE,EAAE;QACrD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;SACd;IACH,CAAC,CAAC;IAEF,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,SAAS,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC;IAChD,MAAM,eAAe,GAAG;QACtB,EAAE;QACF,IAAI;QACJ,QAAQ;QACR,KAAK;QACL,SAAS;QACT,SAAS;KACV,CAAC;IAEF,IAAI,QAAQ,GAAgB,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;IACvD,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,EAAE,WAAW,EAAE,OAAO,GAAG,EAAE,EAAE,GAAG,KAAK,CAAC;QAC5C,MAAM,EAAE,YAAY,EAAE,eAAe,GAAG,EAAE,EAAE,GAAG,KAAK,CAAC;QACrD,IAAI,eAAe,KAAK,GAAG,IAAI,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;YACjD,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,KAAK,CAAC;YAC3B,OAAO,CAAC,IAAI,CAAC;gBACX,KAAK,EAAE,CAAC,IAAI,GAAG,EAAE,CAAC,GAAG,CAAC;gBACtB,YAAY,EAAE,GAAG;aAClB,CAAC,CAAC;SACJ;QACD,IAAI,aAAa,GAAgB,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;QAC5D,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;YAC5B,MAAM,EAAE,YAAY,EAAE,GAAG,MAAM,CAAC;YAChC,IAAI,cAAc,GAChB,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,MAAM;gBACrE,CAAC,CAAC,4BAA4B,CAAC,CAAC,MAAM,CAAC,EAAE,eAAe,CAAC,CAAC,CAAC;gBAC3D,CAAC,CAAC,IAAA,iCAAe,EAAC,CAAC,MAAM,CAAC,EAAE,eAAe,CAAC,CAAC,CAAC,CAAC;YACnD,iBAAiB,CAAC,cAAc,EAAE,CAAC,MAAM,CAAC,CAAC,CAAC;YAC5C,WAAW,CAAC,aAAa,EAAE,cAAc,CAAC,CAAC;SAC5C;QACD,IAAI,KAAK,CAAC,WAAW,EAAE;YACrB,iBAAiB,CAAC,aAAa,EAAE,OAAO,EAAE,EAAE,WAAW,EAAE,CAAC,CAAC;SAC5D;QACD,WAAW,CAAC,QAAQ,EAAE,aAAa,CAAC,CAAC;KACtC;IAED,OAAO;QACL,CAAC,EAAE,IAAA,uCAAe,EAAC,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,CAAC;QAChD,CAAC,EAAE,QAAQ;KACZ,CAAC;AACJ,CAAC;AAxDD,gCAwDC;AAED,SAAS,4BAA4B,CACnC,OAAsB,EACtB,UAAe,EAAE;IAEjB,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IACzC,MAAM,iBAAiB,GAAG,IAAI,sCAAiB,CAAC,OAAO,CAAC,CAAC;IAEzD,MAAM,UAAU,GAAG,CAAC,SAAS,GAAG,CAAC,CAAC,GAAG,SAAS,CAAC;IAC/C,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,MAAM,EAAE,YAAY,EAAE,KAAK,EAAE,WAAW,GAAG,CAAC,EAAE,GAAG,MAAM,CAAC;QACxD,IAAI,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,MAAM,EAAE;YACnD,iBAAiB,CAAC,OAAO,CAAC;gBACxB,CAAC,EAAE,KAAK;gBACR,CAAC,EAAE,WAAW;gBACd,KAAK,EAAE,UAAU;aAClB,CAAC,CAAC;SACJ;aAAM;YACL,MAAM,KAAK,GAAG,gBAAgB,CAAC,KAAK,EAAE;gBACpC,SAAS;gBACT,SAAS;aACV,CAAC,CAAC;YACH,iBAAiB,CAAC,QAAQ,CAAC,KAAK,CAAC,CAAC;SACnC;KACF;IACD,OAAO,iBAAiB,CAAC,WAAW,EAAE,CAAC;AACzC,CAAC;AAED,SAAS,gBAAgB,CAAC,KAAa,EAAE,OAAY;IACnD,MAAM,EACJ,SAAS,EACT,SAAS,EACT,WAAW,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,GAChD,GAAG,OAAO,CAAC;IAEZ,MAAM,YAAY,GAAG,SAAS,GAAG,SAAS,CAAC;IAC3C,MAAM,iBAAiB,GAAG,YAAY,GAAG,GAAG,CAAC;IAE7C,MAAM,KAAK,GAAG,EAAE,CAAC;IACjB,MAAM,iBAAiB,GACrB,KAAK,GAAG,CAAC,iBAAiB,GAAG,WAAW,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC;IACvD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,WAAW,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC3C,KAAK,CAAC,IAAI,CAAC;YACT,CAAC,EAAE,iBAAiB,GAAG,iBAAiB,GAAG,CAAC;YAC5C,CAAC,EAAE,WAAW,CAAC,CAAC,CAAC;YACjB,KAAK,EAAE,YAAY;SACpB,CAAC,CAAC;KACJ;IAED,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAS,iBAAiB,CACxB,QAAqB,EACrB,OAAsB,EACtB,UAAe,EAAE;IAEjB,MAAM,EACJ,WAAW,GAAG,OAAO,CAAC,MAAM,CAAC,CAAC,GAAG,EAAE,MAAM,EAAE,EAAE;QAC3C,MAAM,EAAE,WAAW,GAAG,CAAC,EAAE,GAAG,MAAM,CAAC;QACnC,OAAO,GAAG,GAAG,WAAW,CAAC;IAC3B,CAAC,EAAE,CAAC,CAAC,GACN,GAAG,OAAO,CAAC;IACZ,MAAM,GAAG,GAAI,QAAyB,CAAC,MAAM,CAC3C,CAAC,GAAW,EAAE,OAAe,EAAE,EAAE,CAAC,GAAG,GAAG,OAAO,EAC/C,CAAC,CACF,CAAC;IAEF,IAAI,GAAG,KAAK,CAAC,EAAE;QACb,MAAM,KAAK,GAAG,CAAC,WAAW,GAAG,GAAG,CAAC,GAAG,GAAG,CAAC;QACxC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACxC,QAAQ,CAAC,CAAC,CAAC,IAAI,KAAK,CAAC;SACtB;KACF;AACH,CAAC;AAED,SAAS,SAAS,CAAC,MAAkB,EAAE,OAAY;IACjD,MAAM,EAAE,IAAI,EAAE,WAAW,EAAE,EAAE,EAAE,SAAS,EAAE,GAAG,aAAa,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC;IAE5E,IAAI,UAAU,GAAG,MAAM,CAAC,gBAAgB,CAAC;IACzC,IAAI,QAAQ,GAAG,MAAM,CAAC,gBAAgB,CAAC;IACvC,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,KAAK,MAAM,MAAM,IAAI,KAAK,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,UAAU,GAAG,MAAM,CAAC,KAAK;gBAAE,UAAU,GAAG,MAAM,CAAC,KAAK,CAAC;YACzD,IAAI,QAAQ,GAAG,MAAM,CAAC,KAAK;gBAAE,QAAQ,GAAG,MAAM,CAAC,KAAK,CAAC;SACtD;KACF;IAED,MAAM,EACJ,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,GAAG,GAAG,EAAE,WAAW,CAAC,EAC9C,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,GAAG,GAAG,EAAE,SAAS,CAAC,GACzC,GAAG,OAAO,CAAC;IAEZ,OAAO,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC;AACtB,CAAC"}
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@@ -5,7 +5,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
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exports.signalsToXY = void 0;
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const ml_array_rescale_1 = __importDefault(require("ml-array-rescale"));
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const
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const ml_spectra_processing_1 = require("ml-spectra-processing");
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const signalsToSpinSystem_1 = require("./simulation/signalsToSpinSystem");
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const simulate1D_1 = __importDefault(require("./simulation/simulate1D"));
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const splitSpinSystem_1 = require("./simulation/splitSpinSystem");
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@@ -33,7 +33,7 @@ function signalsToXY(signals, options = {}) {
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}, from = 0, to = 10, lineWidth = 1, nbPoints = 16 * 1024, maxValue = 1e8, maxClusterSize = 8, } = options;
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if (signals.length === 0) {
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return {
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x: (0,
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x: (0, ml_spectra_processing_1.xSequentialFill)({ from, to, size: nbPoints }),
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y: Array.from(new Float64Array(nbPoints)),
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};
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}
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{"version":3,"file":"signalsToXY.js","sourceRoot":"","sources":["../../src/signals/signalsToXY.ts"],"names":[],"mappings":";;;;;;AAAA,wEAAuC;
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{"version":3,"file":"signalsToXY.js","sourceRoot":"","sources":["../../src/signals/signalsToXY.ts"],"names":[],"mappings":";;;;;;AAAA,wEAAuC;AAEvC,iEAAwD;AAMxD,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,KAAK;KACN,CAAC,CAAC;IAEH,IAAI,QAAQ,EAAE;QACZ,QAAQ,CAAC,CAAC,GAAG,IAAA,0BAAO,EAAC,QAAQ,CAAC,CAAC,EAAE,EAAE,GAAG,EAAE,QAAQ,EAAE,CAAC,CAAC;KACrD;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC;AA9CD,kCA8CC"}
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function getPeakList(data, options) {
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const { shape, broadWidth, optimize, maxCriteria, factorLimits, sgOptions, minMaxRatio, broadRatio, noiseLevel, smoothY, optimization, realTopDetection, } = options;
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let peakList = (0, ml_gsd_1.gsd)(data, {
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}
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function getCutOff(data, options) {
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const { noiseLevel, useSanPlot, thresholdFactor } = options;
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{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":";;;AACA,
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+
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":";;;AACA,mCAA4D;AAM5D,iEAI+B;AAsD/B,SAAgB,kBAAkB,CAChC,IAAY,EACZ,UAAqC,EAAE;IAEvC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,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,MAAM,EAAE,UAAU,GAAG,CAAC,EAAE,UAAU,GAAG,CAAC,EAAE,GAAG,SAAS,CAAC;IAErD,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,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;AAnED,gDAmEC;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,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,IAAI,QAAQ,GAAG,IAAA,YAAG,EAAC,IAAI,EAAE;QACvB,KAAK;QACL,SAAS;QACT,WAAW;QACX,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,UAAU,EAAE;QACd,QAAQ,GAAG,IAAA,uBAAc,EAAC,QAAQ,EAAE;YAClC,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC;KACJ;IAED,IAAI,QAAQ,EAAE;QACZ,OAAO,IAAA,sBAAa,EAAC,IAAI,EAAE,QAAQ,EAAE;YACnC,KAAK;YACL,YAAY;YACZ,YAAY;SACb,CAAC,CAAC;KACJ;IAED,OAAO,QAAQ,CAAC;AAClB,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"}
|
|
@@ -0,0 +1,9 @@
|
|
|
1
|
+
"use strict";
|
|
2
|
+
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
|
+
exports.xyPeaksOptimization = void 0;
|
|
4
|
+
const ml_gsd_1 = require("ml-gsd");
|
|
5
|
+
function xyPeaksOptimization(data, peaks, options) {
|
|
6
|
+
return (0, ml_gsd_1.optimizePeaks)(data, peaks, options);
|
|
7
|
+
}
|
|
8
|
+
exports.xyPeaksOptimization = xyPeaksOptimization;
|
|
9
|
+
//# sourceMappingURL=xyPeaksOptimization.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"xyPeaksOptimization.js","sourceRoot":"","sources":["../../src/xy/xyPeaksOptimization.ts"],"names":[],"mappings":";;;AACA,mCAA6D;AAE7D,SAAgB,mBAAmB,CACjC,IAAY,EACZ,KAAoB,EACpB,OAA6B;IAE7B,OAAO,IAAA,sBAAa,EAAC,IAAI,EAAE,KAAK,EAAE,OAAO,CAAC,CAAC;AAC7C,CAAC;AAND,kDAMC"}
|
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@@ -1,4 +1,4 @@
|
|
|
1
|
-
import
|
|
1
|
+
import { xSequentialFill } from 'ml-spectra-processing';
|
|
2
2
|
import { SpectrumGenerator } from 'spectrum-generator';
|
|
3
3
|
import { hackSignalsToXY } from '../signals/hackSignalsToXY';
|
|
4
4
|
function checkForSignals(ranges) {
|
|
@@ -58,7 +58,7 @@ export function rangesToXY(ranges, options = {}) {
|
|
|
58
58
|
addSpectrum(spectrum, rangeSpectrum);
|
|
59
59
|
}
|
|
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60
|
return {
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|
-
x:
|
|
61
|
+
x: xSequentialFill({ from, to, size: nbPoints }),
|
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62
62
|
y: spectrum,
|
|
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|
};
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64
64
|
}
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@@ -1 +1 @@
|
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1
|
-
{"version":3,"file":"rangesToXY.js","sourceRoot":"","sources":["../../src/ranges/rangesToXY.ts"],"names":[],"mappings":"
|
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1
|
+
{"version":3,"file":"rangesToXY.js","sourceRoot":"","sources":["../../src/ranges/rangesToXY.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,eAAe,EAAE,MAAM,uBAAuB,CAAC;AACxD,OAAO,EAAE,iBAAiB,EAAE,MAAM,oBAAoB,CAAC;AAGvD,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAsC7D,SAAS,eAAe,CACtB,MAAkB;IAElB,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,CAAC,KAAK,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,uBAAuB,CAAC,CAAC;KAC9D;AACH,CAAC;AAED,MAAM,aAAa,GAAG,CAAC,OAAO,GAAG,EAAE,EAAE,EAAE;IACrC,QAAQ,OAAO,CAAC,WAAW,EAAE,EAAE;QAC7B,KAAK,KAAK;YACR,OAAO,EAAE,IAAI,EAAE,CAAC,CAAC,EAAE,EAAE,EAAE,GAAG,EAAE,CAAC;QAC/B;YACE,OAAO,EAAE,IAAI,EAAE,CAAC,GAAG,EAAE,EAAE,EAAE,IAAI,EAAE,CAAC;KACnC;AACH,CAAC,CAAC;AAEF,MAAM,UAAU,UAAU,CAAC,MAAkB,EAAE,UAAe,EAAE;IAC9D,eAAe,CAAC,MAAM,CAAC,CAAC;IACxB,IAAI,EACF,SAAS,GAAG,GAAG,EACf,SAAS,GAAG,CAAC,EACb,QAAQ,GAAG,EAAE,GAAG,IAAI,EACpB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,GAC7B,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,CAAC,CAAc,EAAE,CAAc,EAAE,EAAE;QACrD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;SACd;IACH,CAAC,CAAC;IAEF,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,SAAS,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC;IAChD,MAAM,eAAe,GAAG;QACtB,EAAE;QACF,IAAI;QACJ,QAAQ;QACR,KAAK;QACL,SAAS;QACT,SAAS;KACV,CAAC;IAEF,IAAI,QAAQ,GAAgB,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;IACvD,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,EAAE,WAAW,EAAE,OAAO,GAAG,EAAE,EAAE,GAAG,KAAK,CAAC;QAC5C,MAAM,EAAE,YAAY,EAAE,eAAe,GAAG,EAAE,EAAE,GAAG,KAAK,CAAC;QACrD,IAAI,eAAe,KAAK,GAAG,IAAI,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE;YACjD,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,KAAK,CAAC;YAC3B,OAAO,CAAC,IAAI,CAAC;gBACX,KAAK,EAAE,CAAC,IAAI,GAAG,EAAE,CAAC,GAAG,CAAC;gBACtB,YAAY,EAAE,GAAG;aAClB,CAAC,CAAC;SACJ;QACD,IAAI,aAAa,GAAgB,IAAI,YAAY,CAAC,QAAQ,CAAC,CAAC;QAC5D,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;YAC5B,MAAM,EAAE,YAAY,EAAE,GAAG,MAAM,CAAC;YAChC,IAAI,cAAc,GAChB,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,MAAM;gBACrE,CAAC,CAAC,4BAA4B,CAAC,CAAC,MAAM,CAAC,EAAE,eAAe,CAAC,CAAC,CAAC;gBAC3D,CAAC,CAAC,eAAe,CAAC,CAAC,MAAM,CAAC,EAAE,eAAe,CAAC,CAAC,CAAC,CAAC;YACnD,iBAAiB,CAAC,cAAc,EAAE,CAAC,MAAM,CAAC,CAAC,CAAC;YAC5C,WAAW,CAAC,aAAa,EAAE,cAAc,CAAC,CAAC;SAC5C;QACD,IAAI,KAAK,CAAC,WAAW,EAAE;YACrB,iBAAiB,CAAC,aAAa,EAAE,OAAO,EAAE,EAAE,WAAW,EAAE,CAAC,CAAC;SAC5D;QACD,WAAW,CAAC,QAAQ,EAAE,aAAa,CAAC,CAAC;KACtC;IAED,OAAO;QACL,CAAC,EAAE,eAAe,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,QAAQ,EAAE,CAAC;QAChD,CAAC,EAAE,QAAQ;KACZ,CAAC;AACJ,CAAC;AAED,SAAS,4BAA4B,CACnC,OAAsB,EACtB,UAAe,EAAE;IAEjB,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IACzC,MAAM,iBAAiB,GAAG,IAAI,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAEzD,MAAM,UAAU,GAAG,CAAC,SAAS,GAAG,CAAC,CAAC,GAAG,SAAS,CAAC;IAC/C,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,MAAM,EAAE,YAAY,EAAE,KAAK,EAAE,WAAW,GAAG,CAAC,EAAE,GAAG,MAAM,CAAC;QACxD,IAAI,YAAY,KAAK,GAAG,IAAI,YAAY,KAAK,MAAM,EAAE;YACnD,iBAAiB,CAAC,OAAO,CAAC;gBACxB,CAAC,EAAE,KAAK;gBACR,CAAC,EAAE,WAAW;gBACd,KAAK,EAAE,UAAU;aAClB,CAAC,CAAC;SACJ;aAAM;YACL,MAAM,KAAK,GAAG,gBAAgB,CAAC,KAAK,EAAE;gBACpC,SAAS;gBACT,SAAS;aACV,CAAC,CAAC;YACH,iBAAiB,CAAC,QAAQ,CAAC,KAAK,CAAC,CAAC;SACnC;KACF;IACD,OAAO,iBAAiB,CAAC,WAAW,EAAE,CAAC;AACzC,CAAC;AAED,SAAS,gBAAgB,CAAC,KAAa,EAAE,OAAY;IACnD,MAAM,EACJ,SAAS,EACT,SAAS,EACT,WAAW,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,GAChD,GAAG,OAAO,CAAC;IAEZ,MAAM,YAAY,GAAG,SAAS,GAAG,SAAS,CAAC;IAC3C,MAAM,iBAAiB,GAAG,YAAY,GAAG,GAAG,CAAC;IAE7C,MAAM,KAAK,GAAG,EAAE,CAAC;IACjB,MAAM,iBAAiB,GACrB,KAAK,GAAG,CAAC,iBAAiB,GAAG,WAAW,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC;IACvD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,WAAW,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC3C,KAAK,CAAC,IAAI,CAAC;YACT,CAAC,EAAE,iBAAiB,GAAG,iBAAiB,GAAG,CAAC;YAC5C,CAAC,EAAE,WAAW,CAAC,CAAC,CAAC;YACjB,KAAK,EAAE,YAAY;SACpB,CAAC,CAAC;KACJ;IAED,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAS,iBAAiB,CACxB,QAAqB,EACrB,OAAsB,EACtB,UAAe,EAAE;IAEjB,MAAM,EACJ,WAAW,GAAG,OAAO,CAAC,MAAM,CAAC,CAAC,GAAG,EAAE,MAAM,EAAE,EAAE;QAC3C,MAAM,EAAE,WAAW,GAAG,CAAC,EAAE,GAAG,MAAM,CAAC;QACnC,OAAO,GAAG,GAAG,WAAW,CAAC;IAC3B,CAAC,EAAE,CAAC,CAAC,GACN,GAAG,OAAO,CAAC;IACZ,MAAM,GAAG,GAAI,QAAyB,CAAC,MAAM,CAC3C,CAAC,GAAW,EAAE,OAAe,EAAE,EAAE,CAAC,GAAG,GAAG,OAAO,EAC/C,CAAC,CACF,CAAC;IAEF,IAAI,GAAG,KAAK,CAAC,EAAE;QACb,MAAM,KAAK,GAAG,CAAC,WAAW,GAAG,GAAG,CAAC,GAAG,GAAG,CAAC;QACxC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACxC,QAAQ,CAAC,CAAC,CAAC,IAAI,KAAK,CAAC;SACtB;KACF;AACH,CAAC;AAED,SAAS,SAAS,CAAC,MAAkB,EAAE,OAAY;IACjD,MAAM,EAAE,IAAI,EAAE,WAAW,EAAE,EAAE,EAAE,SAAS,EAAE,GAAG,aAAa,CAAC,OAAO,CAAC,OAAO,CAAC,CAAC;IAE5E,IAAI,UAAU,GAAG,MAAM,CAAC,gBAAgB,CAAC;IACzC,IAAI,QAAQ,GAAG,MAAM,CAAC,gBAAgB,CAAC;IACvC,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,KAAK,MAAM,MAAM,IAAI,KAAK,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,UAAU,GAAG,MAAM,CAAC,KAAK;gBAAE,UAAU,GAAG,MAAM,CAAC,KAAK,CAAC;YACzD,IAAI,QAAQ,GAAG,MAAM,CAAC,KAAK;gBAAE,QAAQ,GAAG,MAAM,CAAC,KAAK,CAAC;SACtD;KACF;IAED,MAAM,EACJ,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,GAAG,GAAG,EAAE,WAAW,CAAC,EAC9C,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,GAAG,GAAG,EAAE,SAAS,CAAC,GACzC,GAAG,OAAO,CAAC;IAEZ,OAAO,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC;AACtB,CAAC"}
|
|
@@ -1,5 +1,5 @@
|
|
|
1
1
|
import rescale from 'ml-array-rescale';
|
|
2
|
-
import
|
|
2
|
+
import { xSequentialFill } from 'ml-spectra-processing';
|
|
3
3
|
import { signalsToSpinSystem } from './simulation/signalsToSpinSystem';
|
|
4
4
|
import simulate1D from './simulation/simulate1D';
|
|
5
5
|
import { splitSpinSystem } from './simulation/splitSpinSystem';
|
|
@@ -27,7 +27,7 @@ export function signalsToXY(signals, options = {}) {
|
|
|
27
27
|
}, from = 0, to = 10, lineWidth = 1, nbPoints = 16 * 1024, maxValue = 1e8, maxClusterSize = 8, } = options;
|
|
28
28
|
if (signals.length === 0) {
|
|
29
29
|
return {
|
|
30
|
-
x:
|
|
30
|
+
x: xSequentialFill({ from, to, size: nbPoints }),
|
|
31
31
|
y: Array.from(new Float64Array(nbPoints)),
|
|
32
32
|
};
|
|
33
33
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"signalsToXY.js","sourceRoot":"","sources":["../../src/signals/signalsToXY.ts"],"names":[],"mappings":"AAAA,OAAO,OAAO,MAAM,kBAAkB,CAAC;
|
|
1
|
+
{"version":3,"file":"signalsToXY.js","sourceRoot":"","sources":["../../src/signals/signalsToXY.ts"],"names":[],"mappings":"AAAA,OAAO,OAAO,MAAM,kBAAkB,CAAC;AAEvC,OAAO,EAAE,eAAe,EAAE,MAAM,uBAAuB,CAAC;AAMxD,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,KAAK;KACN,CAAC,CAAC;IAEH,IAAI,QAAQ,EAAE;QACZ,QAAQ,CAAC,CAAC,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC,EAAE,EAAE,GAAG,EAAE,QAAQ,EAAE,CAAC,CAAC;KACrD;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC"}
|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
import { gsd, optimizePeaks, joinBroadPeaks
|
|
1
|
+
import { gsd, optimizePeaks, joinBroadPeaks } from 'ml-gsd';
|
|
2
2
|
import { xyExtract, xNoiseSanPlot, xAbsoluteMedian, } from 'ml-spectra-processing';
|
|
3
3
|
export function xyAutoPeaksPicking(data, options = {}) {
|
|
4
4
|
const { from, to, noiseLevel, thresholdFactor = 3, minMaxRatio = 0.05, broadRatio = 0.00025, useSanPlot = false, smoothY = true, optimize = false, factorLimits = 4, realTopDetection = true, shape = { kind: 'gaussian' }, optimization = { kind: 'lm' }, broadWidth = 0.25, sgOptions = {}, direction = 'positive', } = options;
|
|
@@ -51,6 +51,7 @@ function getNegativePeaks(data, cutOff, getPeakOptions) {
|
|
|
51
51
|
function getPeakList(data, options) {
|
|
52
52
|
const { shape, broadWidth, optimize, maxCriteria, factorLimits, sgOptions, minMaxRatio, broadRatio, noiseLevel, smoothY, optimization, realTopDetection, } = options;
|
|
53
53
|
let peakList = gsd(data, {
|
|
54
|
+
shape,
|
|
54
55
|
sgOptions,
|
|
55
56
|
maxCriteria,
|
|
56
57
|
minMaxRatio,
|
|
@@ -73,7 +74,7 @@ function getPeakList(data, options) {
|
|
|
73
74
|
optimization,
|
|
74
75
|
});
|
|
75
76
|
}
|
|
76
|
-
return
|
|
77
|
+
return peakList;
|
|
77
78
|
}
|
|
78
79
|
function getCutOff(data, options) {
|
|
79
80
|
const { noiseLevel, useSanPlot, thresholdFactor } = options;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,GAAG,EAAE,aAAa,EAAE,cAAc,EAAE,
|
|
1
|
+
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,GAAG,EAAE,aAAa,EAAE,cAAc,EAAE,MAAM,QAAQ,CAAC;AAM5D,OAAO,EACL,SAAS,EACT,aAAa,EACb,eAAe,GAChB,MAAM,uBAAuB,CAAC;AAsD/B,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,UAAqC,EAAE;IAEvC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,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,MAAM,EAAE,UAAU,GAAG,CAAC,EAAE,UAAU,GAAG,CAAC,EAAE,GAAG,SAAS,CAAC;IAErD,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,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,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,IAAI,QAAQ,GAAG,GAAG,CAAC,IAAI,EAAE;QACvB,KAAK;QACL,SAAS;QACT,WAAW;QACX,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,UAAU,EAAE;QACd,QAAQ,GAAG,cAAc,CAAC,QAAQ,EAAE;YAClC,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC;KACJ;IAED,IAAI,QAAQ,EAAE;QACZ,OAAO,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE;YACnC,KAAK;YACL,YAAY;YACZ,YAAY;SACb,CAAC,CAAC;KACJ;IAED,OAAO,QAAQ,CAAC;AAClB,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"}
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"xyPeaksOptimization.js","sourceRoot":"","sources":["../../src/xy/xyPeaksOptimization.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,aAAa,EAAwB,MAAM,QAAQ,CAAC;AAE7D,MAAM,UAAU,mBAAmB,CACjC,IAAY,EACZ,KAAoB,EACpB,OAA6B;IAE7B,OAAO,aAAa,CAAC,IAAI,EAAE,KAAK,EAAE,OAAO,CAAC,CAAC;AAC7C,CAAC"}
|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "nmr-processing",
|
|
3
|
-
"version": "8.
|
|
3
|
+
"version": "8.6.0",
|
|
4
4
|
"description": "Pure functions allowing to process NMR spectra.",
|
|
5
5
|
"main": "./lib/index.js",
|
|
6
6
|
"module": "./lib-esm/index.js",
|
|
@@ -46,7 +46,6 @@
|
|
|
46
46
|
"jest": "^28.1.3",
|
|
47
47
|
"jest-matcher-deep-close-to": "^3.0.2",
|
|
48
48
|
"md5": "^2.3.0",
|
|
49
|
-
"ml-array-median": "^1.1.6",
|
|
50
49
|
"nmr-xy-testdata": "^0.5.1",
|
|
51
50
|
"openchemlib": "^7.4.3",
|
|
52
51
|
"prettier": "^2.7.1",
|
|
@@ -63,9 +62,8 @@
|
|
|
63
62
|
"linear-sum-assignment": "^1.0.4",
|
|
64
63
|
"ml-array-mean": "^1.1.6",
|
|
65
64
|
"ml-array-rescale": "^1.3.7",
|
|
66
|
-
"ml-array-sequential-fill": "^1.1.8",
|
|
67
65
|
"ml-array-sum": "^1.1.6",
|
|
68
|
-
"ml-gsd": "^
|
|
66
|
+
"ml-gsd": "^12.0.0",
|
|
69
67
|
"ml-hclust": "^3.1.0",
|
|
70
68
|
"ml-levenberg-marquardt": "^4.1.0",
|
|
71
69
|
"ml-matrix": "^6.10.2",
|
|
@@ -78,6 +76,6 @@
|
|
|
78
76
|
"ml-tree-set": "^0.1.1",
|
|
79
77
|
"nmr-correlation": "^2.3.3",
|
|
80
78
|
"openchemlib-utils": "^1.11.0",
|
|
81
|
-
"spectrum-generator": "
|
|
79
|
+
"spectrum-generator": "8.0.3"
|
|
82
80
|
}
|
|
83
|
-
}
|
|
81
|
+
}
|
package/src/ranges/rangesToXY.ts
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
import { DoubleArray } from 'cheminfo-types';
|
|
2
|
-
import arraySequentialFill from 'ml-array-sequential-fill';
|
|
3
2
|
import type { Shape1D } from 'ml-peak-shape-generator';
|
|
3
|
+
import { xSequentialFill } from 'ml-spectra-processing';
|
|
4
4
|
import { SpectrumGenerator } from 'spectrum-generator';
|
|
5
5
|
|
|
6
6
|
import type { NMRSignal1D } from '../signals/NMRSignal1D';
|
|
@@ -112,7 +112,7 @@ export function rangesToXY(ranges: NMRRange[], options: any = {}) {
|
|
|
112
112
|
}
|
|
113
113
|
|
|
114
114
|
return {
|
|
115
|
-
x:
|
|
115
|
+
x: xSequentialFill({ from, to, size: nbPoints }),
|
|
116
116
|
y: spectrum,
|
|
117
117
|
};
|
|
118
118
|
}
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
import rescale from 'ml-array-rescale';
|
|
2
|
-
import arraySequentialFill from 'ml-array-sequential-fill';
|
|
3
2
|
import type { Shape1D } from 'ml-peak-shape-generator';
|
|
3
|
+
import { xSequentialFill } from 'ml-spectra-processing';
|
|
4
4
|
|
|
5
5
|
import type { MakeMandatory } from '../utilities/MakeMandatory';
|
|
6
6
|
|
|
@@ -91,7 +91,7 @@ export function signalsToXY(
|
|
|
91
91
|
|
|
92
92
|
if (signals.length === 0) {
|
|
93
93
|
return {
|
|
94
|
-
x:
|
|
94
|
+
x: xSequentialFill({ from, to, size: nbPoints }),
|
|
95
95
|
y: Array.from(new Float64Array(nbPoints)),
|
|
96
96
|
};
|
|
97
97
|
}
|
|
@@ -1,5 +1,5 @@
|
|
|
1
1
|
import { DataXY } from 'cheminfo-types';
|
|
2
|
-
import { gsd, optimizePeaks, joinBroadPeaks
|
|
2
|
+
import { gsd, optimizePeaks, joinBroadPeaks } from 'ml-gsd';
|
|
3
3
|
import type {
|
|
4
4
|
GSDOptions,
|
|
5
5
|
OptimizePeaksOptions,
|
|
@@ -159,6 +159,7 @@ function getPeakList(data: DataXY, options: GetPeakListOptions) {
|
|
|
159
159
|
} = options;
|
|
160
160
|
|
|
161
161
|
let peakList = gsd(data, {
|
|
162
|
+
shape,
|
|
162
163
|
sgOptions,
|
|
163
164
|
maxCriteria,
|
|
164
165
|
minMaxRatio,
|
|
@@ -184,7 +185,7 @@ function getPeakList(data: DataXY, options: GetPeakListOptions) {
|
|
|
184
185
|
});
|
|
185
186
|
}
|
|
186
187
|
|
|
187
|
-
return
|
|
188
|
+
return peakList;
|
|
188
189
|
}
|
|
189
190
|
|
|
190
191
|
function getCutOff(data: number[] | Float64Array, options: OptionsGetCutOff) {
|
|
@@ -0,0 +1,10 @@
|
|
|
1
|
+
import { DataXY, PeakXYWidth } from 'cheminfo-types';
|
|
2
|
+
import { optimizePeaks, OptimizePeaksOptions } from 'ml-gsd';
|
|
3
|
+
|
|
4
|
+
export function xyPeaksOptimization(
|
|
5
|
+
data: DataXY,
|
|
6
|
+
peaks: PeakXYWidth[],
|
|
7
|
+
options: OptimizePeaksOptions,
|
|
8
|
+
) {
|
|
9
|
+
return optimizePeaks(data, peaks, options);
|
|
10
|
+
}
|