nmr-processing 9.1.0 → 9.2.0
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/assignment/utils/getAssignment/buildAssignments.js.map +1 -1
- package/lib/index.d.ts +3 -2
- package/lib/index.js +1 -0
- package/lib/index.js.map +1 -1
- package/lib/prediction/{prediction1D.d.ts → Prediction1D.d.ts} +0 -0
- package/lib/prediction/{prediction1D.js → Prediction1D.js} +1 -1
- package/lib/prediction/Prediction1D.js.map +1 -0
- package/lib/prediction/predictAll.d.ts +1 -1
- package/lib/prediction/predictAll.js.map +1 -1
- package/lib/prediction/predictAllSpectra.js +2 -2
- package/lib/prediction/predictAllSpectra.js.map +1 -1
- package/lib/prediction/predictCOSY.d.ts +1 -1
- package/lib/prediction/predictCOSY.js.map +1 -1
- package/lib/prediction/predictCarbon.d.ts +1 -1
- package/lib/prediction/predictHMBC.d.ts +1 -1
- package/lib/prediction/predictHMBC.js.map +1 -1
- package/lib/prediction/predictHSQC.d.ts +1 -1
- package/lib/prediction/predictHSQC.js.map +1 -1
- package/lib/prediction/predictProton.d.ts +1 -1
- package/lib/prediction/utils/fetchPrediction.d.ts +1 -1
- package/lib/prediction/utils/getPredictions.d.ts +1 -1
- package/lib/prediction/utils/predict2D.d.ts +1 -1
- package/lib/prediction/utils/predict2D.js +1 -1
- package/lib/prediction/utils/predict2D.js.map +1 -1
- package/lib/signals/{jcoupling.d.ts → Jcoupling.d.ts} +0 -0
- package/lib/signals/{jcoupling.js → Jcoupling.js} +1 -1
- package/lib/signals/Jcoupling.js.map +1 -0
- package/lib/signals/NMRSignal1D.d.ts +1 -1
- package/lib/signals/addDummySignals.js +12 -7
- package/lib/signals/addDummySignals.js.map +1 -1
- package/lib/signals/optimization/defaultParameters.d.ts +1 -0
- package/lib/signals/optimization/defaultParameters.js +36 -0
- package/lib/signals/optimization/defaultParameters.js.map +1 -0
- package/lib/signals/optimization/directOptimization.d.ts +20 -0
- package/lib/signals/optimization/directOptimization.js +32 -0
- package/lib/signals/optimization/directOptimization.js.map +1 -0
- package/lib/signals/optimization/getInternalSignals.d.ts +54 -0
- package/lib/signals/optimization/getInternalSignals.js +150 -0
- package/lib/signals/optimization/getInternalSignals.js.map +1 -0
- package/lib/signals/optimization/getSumOfShapes.d.ts +4 -0
- package/lib/signals/optimization/getSumOfShapes.js +46 -0
- package/lib/signals/optimization/getSumOfShapes.js.map +1 -0
- package/lib/signals/optimization/signalsToPointXY.d.ts +9 -0
- package/lib/signals/optimization/signalsToPointXY.js +24 -0
- package/lib/signals/optimization/signalsToPointXY.js.map +1 -0
- package/lib/signals/optimizeSignals.d.ts +40 -0
- package/lib/signals/optimizeSignals.js +108 -0
- package/lib/signals/optimizeSignals.js.map +1 -0
- package/lib/signals/signalsJoin.d.ts +1 -1
- package/lib/signals/simulation/simulateXYPeaks.js +1 -1
- package/lib/signals/simulation/simulateXYPeaks.js.map +1 -1
- package/lib/xy/xyAutoPeaksPicking.d.ts +2 -2
- package/lib/xy/xyAutoPeaksPicking.js +2 -2
- package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib/xy/xyPeaksOptimization.js +2 -1
- package/lib/xy/xyPeaksOptimization.js.map +1 -1
- package/lib-esm/assignment/utils/getAssignment/buildAssignments.js.map +1 -1
- package/lib-esm/index.js +1 -0
- package/lib-esm/index.js.map +1 -1
- package/lib-esm/prediction/Prediction1D.js +2 -0
- package/lib-esm/prediction/Prediction1D.js.map +1 -0
- package/lib-esm/prediction/predictAll.js.map +1 -1
- package/lib-esm/prediction/predictAllSpectra.js +2 -2
- package/lib-esm/prediction/predictAllSpectra.js.map +1 -1
- package/lib-esm/prediction/predictCOSY.js.map +1 -1
- package/lib-esm/prediction/predictHMBC.js.map +1 -1
- package/lib-esm/prediction/predictHSQC.js.map +1 -1
- package/lib-esm/prediction/utils/predict2D.js +1 -1
- package/lib-esm/prediction/utils/predict2D.js.map +1 -1
- package/lib-esm/signals/Jcoupling.js +2 -0
- package/lib-esm/signals/Jcoupling.js.map +1 -0
- package/lib-esm/signals/addDummySignals.js +12 -7
- package/lib-esm/signals/addDummySignals.js.map +1 -1
- package/lib-esm/signals/optimization/defaultParameters.js +33 -0
- package/lib-esm/signals/optimization/defaultParameters.js.map +1 -0
- package/lib-esm/signals/optimization/directOptimization.js +25 -0
- package/lib-esm/signals/optimization/directOptimization.js.map +1 -0
- package/lib-esm/signals/optimization/getInternalSignals.js +146 -0
- package/lib-esm/signals/optimization/getInternalSignals.js.map +1 -0
- package/lib-esm/signals/optimization/getSumOfShapes.js +42 -0
- package/lib-esm/signals/optimization/getSumOfShapes.js.map +1 -0
- package/lib-esm/signals/optimization/signalsToPointXY.js +20 -0
- package/lib-esm/signals/optimization/signalsToPointXY.js.map +1 -0
- package/lib-esm/signals/optimizeSignals.js +104 -0
- package/lib-esm/signals/optimizeSignals.js.map +1 -0
- package/lib-esm/signals/simulation/simulateXYPeaks.js +1 -1
- package/lib-esm/signals/simulation/simulateXYPeaks.js.map +1 -1
- package/lib-esm/xy/xyAutoPeaksPicking.js +3 -3
- package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib-esm/xy/xyPeaksOptimization.js +2 -1
- package/lib-esm/xy/xyPeaksOptimization.js.map +1 -1
- package/package.json +3 -2
- package/src/assignment/utils/getAssignment/buildAssignments.ts +1 -1
- package/src/index.ts +3 -2
- package/src/prediction/{prediction1D.ts → Prediction1D.ts} +0 -0
- package/src/prediction/predictAll.ts +1 -1
- package/src/prediction/predictAllSpectra.ts +2 -2
- package/src/prediction/predictCOSY.ts +1 -1
- package/src/prediction/predictCarbon.ts +1 -1
- package/src/prediction/predictHMBC.ts +1 -1
- package/src/prediction/predictHSQC.ts +1 -1
- package/src/prediction/predictProton.ts +1 -1
- package/src/prediction/utils/fetchPrediction.ts +1 -1
- package/src/prediction/utils/getPredictions.ts +1 -1
- package/src/prediction/utils/predict2D.ts +2 -2
- package/src/signal/signalJoinCouplings.ts +1 -1
- package/src/signals/{jcoupling.ts → Jcoupling.ts} +0 -0
- package/src/signals/NMRSignal1D.ts +1 -1
- package/src/signals/addDummySignals.ts +17 -7
- package/src/signals/optimization/defaultParameters.ts +45 -0
- package/src/signals/optimization/directOptimization.ts +49 -0
- package/src/signals/optimization/getInternalSignals.ts +287 -0
- package/src/signals/optimization/getSumOfShapes.ts +54 -0
- package/src/signals/optimization/signalsToPointXY.ts +37 -0
- package/src/signals/optimizeSignals.ts +173 -0
- package/src/signals/signalsJoin.ts +1 -1
- package/src/signals/signalsToXY.ts +1 -1
- package/src/signals/simulation/signalsToSpinSystem.ts +1 -1
- package/src/signals/simulation/simulateXYPeaks.ts +1 -2
- package/src/xy/xyAutoPeaksPicking.ts +10 -6
- package/src/xy/xyPeaksOptimization.ts +3 -1
- package/lib/prediction/prediction1D.js.map +0 -1
- package/lib/signals/jcoupling.js.map +0 -1
- package/lib-esm/prediction/prediction1D.js +0 -2
- package/lib-esm/prediction/prediction1D.js.map +0 -1
- package/lib-esm/signals/jcoupling.js +0 -2
- package/lib-esm/signals/jcoupling.js.map +0 -1
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"use strict";
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.getInternalSignals = void 0;
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const ml_peak_shape_generator_1 = require("ml-peak-shape-generator");
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const ml_spectra_processing_1 = require("ml-spectra-processing");
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const defaultParameters_1 = require("./defaultParameters");
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const signalsToPointXY_1 = require("./signalsToPointXY");
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const properties = ['init', 'min', 'max', 'gradientDifference'];
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function getInternalSignals(data, signals, minMaxY, options) {
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var _a, _b;
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let index = 0;
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let internalSignals = [];
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const { shape: shapeAsOption = { kind: 'gaussian' }, baseline: shiftValue = minMaxY.min, lineWidth = 1, frequency, } = options;
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const normalizedSignals = normalizeSignals({
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signals,
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data,
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shiftValue,
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frequency,
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range: minMaxY.range,
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});
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for (const signal of normalizedSignals) {
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const { shape = { ...shapeAsOption } } = signal;
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if (!shape.fwhm) {
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shape.fwhm = lineWidth;
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}
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shape.fwhm /= frequency;
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const shapeFct = (0, ml_peak_shape_generator_1.getShape1D)(shape);
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const parameters = [
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'delta',
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'intensity',
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...shapeFct.getParameters(),
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];
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const propertiesValues = {
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min: [],
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max: [],
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init: [],
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gradientDifference: [],
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};
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for (const parameter of parameters) {
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for (const property of properties) {
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propertiesValues[property].push(getPropertyValue({
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signal,
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frequency,
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parameter,
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property,
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minMaxY,
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shapeFct,
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}));
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}
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}
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for (const jCoupling of signal.js || []) {
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for (const property of properties) {
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const parameter = 'coupling';
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let generalParameterValue = (_b = (_a = options === null || options === void 0 ? void 0 : options.parameters) === null || _a === void 0 ? void 0 : _a[parameter]) === null || _b === void 0 ? void 0 : _b[property];
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if (generalParameterValue) {
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if (typeof generalParameterValue === 'number') {
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propertiesValues[property].push(getNormalizedValue(generalParameterValue, parameter, property, minMaxY, frequency, options.baseline));
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}
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else {
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let value = generalParameterValue({ jCoupling });
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propertiesValues[property].push(getNormalizedValue(value, parameter, property, minMaxY, frequency, options.baseline));
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}
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}
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if (!defaultParameters_1.defaultParameters[parameter]) {
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throw new Error(`No default parameter for ${parameter}`);
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}
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const defaultParameterValues = defaultParameters_1.defaultParameters[parameter][property];
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propertiesValues[property].push(defaultParameterValues({ jCoupling }));
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}
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}
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const fromIndex = index;
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const toIndex = fromIndex + parameters.length - 1;
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const fromIndexCoupling = toIndex + 1;
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const toIndexCoupling = fromIndexCoupling + signal.js.length - 1;
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index += toIndexCoupling - fromIndex + 1;
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internalSignals.push({
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shape: shape,
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shapeFct,
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signal,
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parameters,
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propertiesValues,
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fromIndex,
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toIndex,
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fromIndexCoupling,
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toIndexCoupling,
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});
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}
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return internalSignals;
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}
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exports.getInternalSignals = getInternalSignals;
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function normalizeSignals(options) {
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const { signals, data, frequency, shiftValue, range } = options;
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const getMaxIntensity = (signal) => {
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const peaks = (0, signalsToPointXY_1.signalsToPointXY)([signal], { frequency, maxClusterSize: 1 });
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const biggestPeak = peaks.reduce((biggest, peak) => (peak.y > biggest.y ? peak : biggest), peaks[0]);
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const { y: maxIntensity } = (0, ml_spectra_processing_1.xyFindClosestPoint)(data, biggestPeak.x);
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return maxIntensity;
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};
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return signals.map((signal) => {
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const { intensity = getMaxIntensity(signal) } = signal;
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return {
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...signal,
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js: signal.js || [],
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intensity: (intensity - shiftValue) / range,
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};
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});
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}
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function getPropertyValue(options) {
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var _a, _b, _c, _d;
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const { signal, frequency, parameter, property, minMaxY, shapeFct } = options;
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// check if the property is specified in the signal
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let propertyValue = (_b = (_a = signal === null || signal === void 0 ? void 0 : signal.parameters) === null || _a === void 0 ? void 0 : _a[parameter]) === null || _b === void 0 ? void 0 : _b[property];
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if (propertyValue) {
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return getNormalizedValue(propertyValue, parameter, property, minMaxY, frequency, options.baseline);
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}
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// check if there are some global option, it could be a number or a callback
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let generalParameterValue = (_d = (_c = options === null || options === void 0 ? void 0 : options.parameters) === null || _c === void 0 ? void 0 : _c[parameter]) === null || _d === void 0 ? void 0 : _d[property];
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if (generalParameterValue) {
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if (typeof generalParameterValue === 'number') {
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return getNormalizedValue(generalParameterValue, parameter, property, minMaxY, frequency, options.baseline);
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}
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else {
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let value = generalParameterValue(signal);
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return getNormalizedValue(value, parameter, property, minMaxY, frequency, options.baseline);
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}
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}
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// we just need to take the default parameters
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if (!defaultParameters_1.defaultParameters[parameter]) {
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throw new Error(`No default parameter for ${parameter}`);
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}
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const defaultParameterValues = defaultParameters_1.defaultParameters[parameter][property];
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return defaultParameterValues({ signal, shape: shapeFct });
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}
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function getNormalizedValue(value, parameter, property, minMaxY, frequency, baseline) {
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if (parameter === 'intensity') {
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if (property === 'gradientDifference') {
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return value;
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}
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else {
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return baseline !== undefined
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? (value - baseline) / minMaxY.range
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: (value - minMaxY.min) / minMaxY.range;
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}
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}
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else if (parameter === 'fwhm') {
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return value / frequency;
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}
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return value;
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}
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//# sourceMappingURL=getInternalSignals.js.map
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{"version":3,"file":"getInternalSignals.js","sourceRoot":"","sources":["../../../src/signals/optimization/getInternalSignals.ts"],"names":[],"mappings":";;;AACA,qEAA+E;AAC/E,iEAA2D;AAM3D,2DAAwD;AACxD,yDAAsD;AAEtD,MAAM,UAAU,GAAG,CAAC,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,oBAAoB,CAAC,CAAC;AA4ChE,SAAgB,kBAAkB,CAChC,IAAY,EACZ,OAAiB,EACjB,OAA+B,EAC/B,OAAkC;;IAElC,IAAI,KAAK,GAAG,CAAC,CAAC;IACd,IAAI,eAAe,GAAG,EAAE,CAAC;IACzB,MAAM,EACJ,KAAK,EAAE,aAAa,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC3C,QAAQ,EAAE,UAAU,GAAG,OAAO,CAAC,GAAG,EAClC,SAAS,GAAG,CAAC,EACb,SAAS,GACV,GAAG,OAAO,CAAC;IAEZ,MAAM,iBAAiB,GAAG,gBAAgB,CAAC;QACzC,OAAO;QACP,IAAI;QACJ,UAAU;QACV,SAAS;QACT,KAAK,EAAE,OAAO,CAAC,KAAK;KACrB,CAAC,CAAC;IAEH,KAAK,MAAM,MAAM,IAAI,iBAAiB,EAAE;QACtC,MAAM,EAAE,KAAK,GAAG,EAAE,GAAG,aAAa,EAAE,EAAE,GAAG,MAAM,CAAC;QAEhD,IAAI,CAAC,KAAK,CAAC,IAAI,EAAE;YACf,KAAK,CAAC,IAAI,GAAG,SAAS,CAAC;SACxB;QAED,KAAK,CAAC,IAAI,IAAI,SAAS,CAAC;QACxB,MAAM,QAAQ,GAAG,IAAA,oCAAU,EAAC,KAAK,CAAC,CAAC;QAEnC,MAAM,UAAU,GAAgB;YAC9B,OAAO;YACP,WAAW;YACX,GAAG,QAAQ,CAAC,aAAa,EAAE;SAC5B,CAAC;QAEF,MAAM,gBAAgB,GAA6B;YACjD,GAAG,EAAE,EAAE;YACP,GAAG,EAAE,EAAE;YACP,IAAI,EAAE,EAAE;YACR,kBAAkB,EAAE,EAAE;SACvB,CAAC;QAEF,KAAK,MAAM,SAAS,IAAI,UAAU,EAAE;YAClC,KAAK,MAAM,QAAQ,IAAI,UAAU,EAAE;gBACjC,gBAAgB,CAAC,QAAQ,CAAC,CAAC,IAAI,CAC7B,gBAAgB,CAAC;oBACf,MAAM;oBACN,SAAS;oBACT,SAAS;oBACT,QAAQ;oBACR,OAAO;oBACP,QAAQ;iBACT,CAAC,CACH,CAAC;aACH;SACF;QAED,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,IAAI,EAAE,EAAE;YACvC,KAAK,MAAM,QAAQ,IAAI,UAAU,EAAE;gBACjC,MAAM,SAAS,GAAG,UAAuB,CAAC;gBAC1C,IAAI,qBAAqB,GACvB,MAAA,MAAA,OAAO,aAAP,OAAO,uBAAP,OAAO,CAAE,UAAU,0CAAG,SAAS,CAAC,0CAAG,QAAQ,CAAC,CAAC;gBAC/C,IAAI,qBAAqB,EAAE;oBACzB,IAAI,OAAO,qBAAqB,KAAK,QAAQ,EAAE;wBAC7C,gBAAgB,CAAC,QAAQ,CAAC,CAAC,IAAI,CAC7B,kBAAkB,CAChB,qBAAqB,EACrB,SAAS,EACT,QAAQ,EACR,OAAO,EACP,SAAS,EACT,OAAO,CAAC,QAAQ,CACjB,CACF,CAAC;qBACH;yBAAM;wBACL,IAAI,KAAK,GAAG,qBAAqB,CAAC,EAAE,SAAS,EAAE,CAAC,CAAC;wBACjD,gBAAgB,CAAC,QAAQ,CAAC,CAAC,IAAI,CAC7B,kBAAkB,CAChB,KAAK,EACL,SAAS,EACT,QAAQ,EACR,OAAO,EACP,SAAS,EACT,OAAO,CAAC,QAAQ,CACjB,CACF,CAAC;qBACH;iBACF;gBACD,IAAI,CAAC,qCAAiB,CAAC,SAAS,CAAC,EAAE;oBACjC,MAAM,IAAI,KAAK,CAAC,4BAA4B,SAAS,EAAE,CAAC,CAAC;iBAC1D;gBACD,MAAM,sBAAsB,GAAG,qCAAiB,CAAC,SAAS,CAAC,CAAC,QAAQ,CAAC,CAAC;gBACtE,gBAAgB,CAAC,QAAQ,CAAC,CAAC,IAAI,CAAC,sBAAsB,CAAC,EAAE,SAAS,EAAE,CAAC,CAAC,CAAC;aACxE;SACF;QAED,MAAM,SAAS,GAAG,KAAK,CAAC;QACxB,MAAM,OAAO,GAAG,SAAS,GAAG,UAAU,CAAC,MAAM,GAAG,CAAC,CAAC;QAElD,MAAM,iBAAiB,GAAG,OAAO,GAAG,CAAC,CAAC;QACtC,MAAM,eAAe,GAAG,iBAAiB,GAAG,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC,CAAC;QAEjE,KAAK,IAAI,eAAe,GAAG,SAAS,GAAG,CAAC,CAAC;QACzC,eAAe,CAAC,IAAI,CAAC;YACnB,KAAK,EAAE,KAAwB;YAC/B,QAAQ;YACR,MAAM;YACN,UAAU;YACV,gBAAgB;YAChB,SAAS;YACT,OAAO;YACP,iBAAiB;YACjB,eAAe;SAChB,CAAC,CAAC;KACJ;IAED,OAAO,eAAe,CAAC;AACzB,CAAC;AAzHD,gDAyHC;AAED,SAAS,gBAAgB,CAAmB,OAM3C;IACC,MAAM,EAAE,OAAO,EAAE,IAAI,EAAE,SAAS,EAAE,UAAU,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAEhE,MAAM,eAAe,GAAG,CAAC,MAAc,EAAE,EAAE;QACzC,MAAM,KAAK,GAAG,IAAA,mCAAgB,EAAC,CAAC,MAAM,CAAC,EAAE,EAAE,SAAS,EAAE,cAAc,EAAE,CAAC,EAAE,CAAC,CAAC;QAC3E,MAAM,WAAW,GAAG,KAAK,CAAC,MAAM,CAC9B,CAAC,OAAO,EAAE,IAAI,EAAE,EAAE,CAAC,CAAC,IAAI,CAAC,CAAC,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,OAAO,CAAC,EACxD,KAAK,CAAC,CAAC,CAAC,CACT,CAAC;QACF,MAAM,EAAE,CAAC,EAAE,YAAY,EAAE,GAAG,IAAA,0CAAkB,EAAC,IAAI,EAAE,WAAW,CAAC,CAAC,CAAC,CAAC;QACpE,OAAO,YAAY,CAAC;IACtB,CAAC,CAAC;IAEF,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;QAC5B,MAAM,EAAE,SAAS,GAAG,eAAe,CAAC,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC;QACvD,OAAO;YACL,GAAG,MAAM;YACT,EAAE,EAAE,MAAM,CAAC,EAAE,IAAI,EAAE;YACnB,SAAS,EAAE,CAAC,SAAS,GAAG,UAAU,CAAC,GAAG,KAAK;SAC5C,CAAC;IACJ,CAAC,CAAC,CAAC;AACL,CAAC;AAED,SAAS,gBAAgB,CAAC,OASzB;;IACC,MAAM,EAAE,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,QAAQ,EAAE,OAAO,EAAE,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE9E,mDAAmD;IACnD,IAAI,aAAa,GAAG,MAAA,MAAA,MAAM,aAAN,MAAM,uBAAN,MAAM,CAAE,UAAU,0CAAG,SAAS,CAAC,0CAAG,QAAQ,CAAC,CAAC;IAChE,IAAI,aAAa,EAAE;QACjB,OAAO,kBAAkB,CACvB,aAAa,EACb,SAAS,EACT,QAAQ,EACR,OAAO,EACP,SAAS,EACT,OAAO,CAAC,QAAQ,CACjB,CAAC;KACH;IAED,4EAA4E;IAE5E,IAAI,qBAAqB,GAAG,MAAA,MAAA,OAAO,aAAP,OAAO,uBAAP,OAAO,CAAE,UAAU,0CAAG,SAAS,CAAC,0CAAG,QAAQ,CAAC,CAAC;IACzE,IAAI,qBAAqB,EAAE;QACzB,IAAI,OAAO,qBAAqB,KAAK,QAAQ,EAAE;YAC7C,OAAO,kBAAkB,CACvB,qBAAqB,EACrB,SAAS,EACT,QAAQ,EACR,OAAO,EACP,SAAS,EACT,OAAO,CAAC,QAAQ,CACjB,CAAC;SACH;aAAM;YACL,IAAI,KAAK,GAAG,qBAAqB,CAAC,MAAM,CAAC,CAAC;YAC1C,OAAO,kBAAkB,CACvB,KAAK,EACL,SAAS,EACT,QAAQ,EACR,OAAO,EACP,SAAS,EACT,OAAO,CAAC,QAAQ,CACjB,CAAC;SACH;KACF;IAED,8CAA8C;IAC9C,IAAI,CAAC,qCAAiB,CAAC,SAAS,CAAC,EAAE;QACjC,MAAM,IAAI,KAAK,CAAC,4BAA4B,SAAS,EAAE,CAAC,CAAC;KAC1D;IACD,MAAM,sBAAsB,GAAG,qCAAiB,CAAC,SAAS,CAAC,CAAC,QAAQ,CAAC,CAAC;IACtE,OAAO,sBAAsB,CAAC,EAAE,MAAM,EAAE,KAAK,EAAE,QAAQ,EAAE,CAAC,CAAC;AAC7D,CAAC;AAED,SAAS,kBAAkB,CACzB,KAAa,EACb,SAAsC,EACtC,QAAgB,EAChB,OAA+B,EAC/B,SAAiB,EACjB,QAAiB;IAEjB,IAAI,SAAS,KAAK,WAAW,EAAE;QAC7B,IAAI,QAAQ,KAAK,oBAAoB,EAAE;YACrC,OAAO,KAAK,CAAC;SACd;aAAM;YACL,OAAO,QAAQ,KAAK,SAAS;gBAC3B,CAAC,CAAC,CAAC,KAAK,GAAG,QAAQ,CAAC,GAAG,OAAO,CAAC,KAAK;gBACpC,CAAC,CAAC,CAAC,KAAK,GAAG,OAAO,CAAC,GAAG,CAAC,GAAG,OAAO,CAAC,KAAK,CAAC;SAC3C;KACF;SAAM,IAAI,SAAS,KAAK,MAAM,EAAE;QAC/B,OAAO,KAAK,GAAG,SAAS,CAAC;KAC1B;IACD,OAAO,KAAK,CAAC;AACf,CAAC"}
|
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@@ -0,0 +1,4 @@
|
|
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1
|
+
import { InternalSignal } from './getInternalSignals';
|
|
2
|
+
import { SignalsToPointXYOptions } from './signalsToPointXY';
|
|
3
|
+
export declare type SumOfShapes = (parameters: number[]) => (x: number) => number;
|
|
4
|
+
export declare function getSumOfShapes(internalSignals: InternalSignal[], options: SignalsToPointXYOptions): (parameters: number[]) => (currentX: number) => number;
|
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@@ -0,0 +1,46 @@
|
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|
1
|
+
"use strict";
|
|
2
|
+
Object.defineProperty(exports, "__esModule", { value: true });
|
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3
|
+
exports.getSumOfShapes = void 0;
|
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4
|
+
const signalsToPointXY_1 = require("./signalsToPointXY");
|
|
5
|
+
const defaultSimulationOptions = {
|
|
6
|
+
maxClusterSize: 1,
|
|
7
|
+
};
|
|
8
|
+
function getSumOfShapes(internalSignals, options) {
|
|
9
|
+
const simulationOptions = { ...defaultSimulationOptions, ...options };
|
|
10
|
+
return function sumOfShapes(parameters) {
|
|
11
|
+
const peaks = [];
|
|
12
|
+
for (const internalSignal of internalSignals) {
|
|
13
|
+
const delta = parameters[internalSignal.fromIndex];
|
|
14
|
+
const intensity = parameters[internalSignal.fromIndex + 1];
|
|
15
|
+
for (let i = 2; i < internalSignal.parameters.length; i++) {
|
|
16
|
+
//@ts-expect-error Not simply to solve the issue
|
|
17
|
+
internalSignal.shapeFct[internalSignal.parameters[i]] =
|
|
18
|
+
parameters[internalSignal.fromIndex + i];
|
|
19
|
+
}
|
|
20
|
+
const couplings = internalSignal.signal.js;
|
|
21
|
+
for (let i = 0; i < couplings.length; i++) {
|
|
22
|
+
couplings[i].coupling =
|
|
23
|
+
parameters[internalSignal.fromIndexCoupling + i];
|
|
24
|
+
}
|
|
25
|
+
const currentPeaks = (0, signalsToPointXY_1.signalsToPointXY)([
|
|
26
|
+
{
|
|
27
|
+
delta,
|
|
28
|
+
js: couplings,
|
|
29
|
+
},
|
|
30
|
+
], simulationOptions);
|
|
31
|
+
peaks.push(...currentPeaks.map((peak) => {
|
|
32
|
+
return { intensity, shape: internalSignal.shapeFct, ...peak };
|
|
33
|
+
}));
|
|
34
|
+
}
|
|
35
|
+
return (currentX) => {
|
|
36
|
+
let totalY = 0;
|
|
37
|
+
for (let peak of peaks) {
|
|
38
|
+
const { x, y, intensity, shape } = peak;
|
|
39
|
+
totalY += y * intensity * shape.fct(currentX - x);
|
|
40
|
+
}
|
|
41
|
+
return totalY;
|
|
42
|
+
};
|
|
43
|
+
};
|
|
44
|
+
}
|
|
45
|
+
exports.getSumOfShapes = getSumOfShapes;
|
|
46
|
+
//# sourceMappingURL=getSumOfShapes.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"getSumOfShapes.js","sourceRoot":"","sources":["../../../src/signals/optimization/getSumOfShapes.ts"],"names":[],"mappings":";;;AACA,yDAA+E;AAI/E,MAAM,wBAAwB,GAAqC;IACjE,cAAc,EAAE,CAAC;CAClB,CAAC;AACF,SAAgB,cAAc,CAC5B,eAAiC,EACjC,OAAgC;IAEhC,MAAM,iBAAiB,GAAG,EAAE,GAAG,wBAAwB,EAAE,GAAG,OAAO,EAAE,CAAC;IACtE,OAAO,SAAS,WAAW,CAAC,UAAoB;QAC9C,MAAM,KAAK,GAAQ,EAAE,CAAC;QACtB,KAAK,MAAM,cAAc,IAAI,eAAe,EAAE;YAC5C,MAAM,KAAK,GAAG,UAAU,CAAC,cAAc,CAAC,SAAS,CAAC,CAAC;YACnD,MAAM,SAAS,GAAG,UAAU,CAAC,cAAc,CAAC,SAAS,GAAG,CAAC,CAAC,CAAC;YAC3D,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,UAAU,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBACzD,gDAAgD;gBAChD,cAAc,CAAC,QAAQ,CAAC,cAAc,CAAC,UAAU,CAAC,CAAC,CAAC,CAAC;oBACnD,UAAU,CAAC,cAAc,CAAC,SAAS,GAAG,CAAC,CAAC,CAAC;aAC5C;YACD,MAAM,SAAS,GAAG,cAAc,CAAC,MAAM,CAAC,EAAE,CAAC;YAC3C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBACzC,SAAS,CAAC,CAAC,CAAC,CAAC,QAAQ;oBACnB,UAAU,CAAC,cAAc,CAAC,iBAAiB,GAAG,CAAC,CAAC,CAAC;aACpD;YACD,MAAM,YAAY,GAAG,IAAA,mCAAgB,EACnC;gBACE;oBACE,KAAK;oBACL,EAAE,EAAE,SAAS;iBACd;aACF,EACD,iBAAiB,CAClB,CAAC;YAEF,KAAK,CAAC,IAAI,CACR,GAAG,YAAY,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE;gBAC3B,OAAO,EAAE,SAAS,EAAE,KAAK,EAAE,cAAc,CAAC,QAAQ,EAAE,GAAG,IAAI,EAAE,CAAC;YAChE,CAAC,CAAC,CACH,CAAC;SACH;QACD,OAAO,CAAC,QAAgB,EAAE,EAAE;YAC1B,IAAI,MAAM,GAAG,CAAC,CAAC;YACf,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;gBACtB,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,IAAI,CAAC;gBACxC,MAAM,IAAI,CAAC,GAAG,SAAS,GAAG,KAAK,CAAC,GAAG,CAAC,QAAQ,GAAG,CAAC,CAAC,CAAC;aACnD;YACD,OAAO,MAAM,CAAC;QAChB,CAAC,CAAC;IACJ,CAAC,CAAC;AACJ,CAAC;AA7CD,wCA6CC"}
|
|
@@ -0,0 +1,9 @@
|
|
|
1
|
+
import { NMRSignal1D } from '../NMRSignal1D';
|
|
2
|
+
export interface SignalsToPointXYOptions {
|
|
3
|
+
frequency: number;
|
|
4
|
+
maxClusterSize?: number;
|
|
5
|
+
}
|
|
6
|
+
export declare function signalsToPointXY(signals: NMRSignal1D[], options: SignalsToPointXYOptions): {
|
|
7
|
+
x: number;
|
|
8
|
+
y: number;
|
|
9
|
+
}[];
|
|
@@ -0,0 +1,24 @@
|
|
|
1
|
+
"use strict";
|
|
2
|
+
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
|
+
exports.signalsToPointXY = void 0;
|
|
4
|
+
const addDummySignals_1 = require("../addDummySignals");
|
|
5
|
+
const signalsToSpinSystem_1 = require("../simulation/signalsToSpinSystem");
|
|
6
|
+
const simulateXYPeaks_1 = require("../simulation/simulateXYPeaks");
|
|
7
|
+
const splitSpinSystem_1 = require("../simulation/splitSpinSystem");
|
|
8
|
+
function signalsToPointXY(signals, options) {
|
|
9
|
+
const { frequency, maxClusterSize = 1 } = options;
|
|
10
|
+
const completeSignalSet = (0, addDummySignals_1.addDummySignals)(signals);
|
|
11
|
+
const spinSystem = (0, signalsToSpinSystem_1.signalsToSpinSystem)(completeSignalSet);
|
|
12
|
+
spinSystem.clusters = (0, splitSpinSystem_1.splitSpinSystem)(spinSystem, {
|
|
13
|
+
frequency,
|
|
14
|
+
maxClusterSize,
|
|
15
|
+
});
|
|
16
|
+
const pointsXY = (0, simulateXYPeaks_1.simulateXYPeaks)(spinSystem, options).filter((point) => point.x < 1000);
|
|
17
|
+
const maxIntensity = pointsXY.reduce((max, peak) => (peak.y > max ? peak.y : max), Number.MIN_SAFE_INTEGER);
|
|
18
|
+
for (const point of pointsXY) {
|
|
19
|
+
point.y /= maxIntensity;
|
|
20
|
+
}
|
|
21
|
+
return pointsXY;
|
|
22
|
+
}
|
|
23
|
+
exports.signalsToPointXY = signalsToPointXY;
|
|
24
|
+
//# sourceMappingURL=signalsToPointXY.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"signalsToPointXY.js","sourceRoot":"","sources":["../../../src/signals/optimization/signalsToPointXY.ts"],"names":[],"mappings":";;;AACA,wDAAqD;AACrD,2EAAwE;AACxE,mEAAgE;AAChE,mEAAgE;AAOhE,SAAgB,gBAAgB,CAC9B,OAAsB,EACtB,OAAgC;IAEhC,MAAM,EAAE,SAAS,EAAE,cAAc,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IAClD,MAAM,iBAAiB,GAAG,IAAA,iCAAe,EAAC,OAAO,CAAC,CAAC;IAEnD,MAAM,UAAU,GAAG,IAAA,yCAAmB,EAAC,iBAAiB,CAAC,CAAC;IAC1D,UAAU,CAAC,QAAQ,GAAG,IAAA,iCAAe,EAAC,UAAU,EAAE;QAChD,SAAS;QACT,cAAc;KACf,CAAC,CAAC;IACH,MAAM,QAAQ,GAAG,IAAA,iCAAe,EAAC,UAAU,EAAE,OAAO,CAAC,CAAC,MAAM,CAC1D,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,CAAC,GAAG,IAAI,CAC1B,CAAC;IAEF,MAAM,YAAY,GAAG,QAAQ,CAAC,MAAM,CAClC,CAAC,GAAG,EAAE,IAAI,EAAE,EAAE,CAAC,CAAC,IAAI,CAAC,CAAC,GAAG,GAAG,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,EAC5C,MAAM,CAAC,gBAAgB,CACxB,CAAC;IAEF,KAAK,MAAM,KAAK,IAAI,QAAQ,EAAE;QAC5B,KAAK,CAAC,CAAC,IAAI,YAAY,CAAC;KACzB;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAzBD,4CAyBC"}
|
|
@@ -0,0 +1,40 @@
|
|
|
1
|
+
import { DataXY } from 'cheminfo-types';
|
|
2
|
+
import { Shape1D } from 'ml-peak-shape-generator';
|
|
3
|
+
import { NMRPeak1D } from '../peaks/NMRPeak1D';
|
|
4
|
+
import { NMRSignal1D } from './NMRSignal1D';
|
|
5
|
+
import { ParametersFromOptions, Shape1DWithFWHM } from './optimization/getInternalSignals';
|
|
6
|
+
import { SignalsToPointXYOptions } from './optimization/signalsToPointXY';
|
|
7
|
+
declare type ParametersFromSignal = Record<string, Record<string, number>>;
|
|
8
|
+
export interface Signal extends NMRSignal1D {
|
|
9
|
+
intensity?: number;
|
|
10
|
+
shape?: Shape1D;
|
|
11
|
+
parameters?: ParametersFromSignal;
|
|
12
|
+
}
|
|
13
|
+
export interface NMRPeak1DFull extends NMRPeak1D {
|
|
14
|
+
id: string;
|
|
15
|
+
shape: Shape1DWithFWHM;
|
|
16
|
+
width: number;
|
|
17
|
+
}
|
|
18
|
+
export interface OptimizeSignalsOptions {
|
|
19
|
+
/**
|
|
20
|
+
* Initial line width in Hz
|
|
21
|
+
* @default 1
|
|
22
|
+
*/
|
|
23
|
+
lineWidth?: number;
|
|
24
|
+
baseline?: number;
|
|
25
|
+
shape?: Shape1D;
|
|
26
|
+
parameters?: ParametersFromOptions;
|
|
27
|
+
optimization?: any;
|
|
28
|
+
simulation: SignalsToPointXYOptions;
|
|
29
|
+
}
|
|
30
|
+
export declare function optimizeSignals(data: DataXY, signals: Signal[], options: OptimizeSignalsOptions): {
|
|
31
|
+
delta: number;
|
|
32
|
+
js: import("./Jcoupling").Jcoupling[];
|
|
33
|
+
shape: {
|
|
34
|
+
kind: "gaussian" | "lorentzian" | "pseudoVoigt";
|
|
35
|
+
fwhm: number;
|
|
36
|
+
};
|
|
37
|
+
intensity: number;
|
|
38
|
+
peaks: NMRPeak1DFull[];
|
|
39
|
+
}[];
|
|
40
|
+
export {};
|
|
@@ -0,0 +1,108 @@
|
|
|
1
|
+
"use strict";
|
|
2
|
+
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
|
+
exports.optimizeSignals = void 0;
|
|
4
|
+
const uuid_1 = require("@lukeed/uuid");
|
|
5
|
+
const ml_levenberg_marquardt_1 = require("ml-levenberg-marquardt");
|
|
6
|
+
const ml_peak_shape_generator_1 = require("ml-peak-shape-generator");
|
|
7
|
+
const ml_spectra_processing_1 = require("ml-spectra-processing");
|
|
8
|
+
const directOptimization_1 = require("./optimization/directOptimization");
|
|
9
|
+
const getInternalSignals_1 = require("./optimization/getInternalSignals");
|
|
10
|
+
const getSumOfShapes_1 = require("./optimization/getSumOfShapes");
|
|
11
|
+
const signalsToPointXY_1 = require("./optimization/signalsToPointXY");
|
|
12
|
+
const defaultLMOptimizationOptions = {
|
|
13
|
+
damping: 1.5,
|
|
14
|
+
maxIterations: 100,
|
|
15
|
+
errorTolerance: 1e-8,
|
|
16
|
+
};
|
|
17
|
+
const defaultDirectOptimizationOptions = {
|
|
18
|
+
iterations: 25,
|
|
19
|
+
};
|
|
20
|
+
function optimizeSignals(data, signals, options) {
|
|
21
|
+
const { optimization = {}, simulation: simulationOptions, ...restOptions } = options;
|
|
22
|
+
let temp = (0, ml_spectra_processing_1.xMinMaxValues)(data.y);
|
|
23
|
+
const minMaxY = { ...temp, range: temp.max - temp.min };
|
|
24
|
+
const internalSignals = (0, getInternalSignals_1.getInternalSignals)(data, signals, minMaxY, {
|
|
25
|
+
frequency: simulationOptions.frequency,
|
|
26
|
+
...restOptions,
|
|
27
|
+
});
|
|
28
|
+
const { baseline: shiftValue = minMaxY.min } = options;
|
|
29
|
+
let normalizedY = new Float64Array(data.y.length);
|
|
30
|
+
for (let i = 0; i < data.y.length; i++) {
|
|
31
|
+
normalizedY[i] = (data.y[i] - shiftValue) / minMaxY.range;
|
|
32
|
+
}
|
|
33
|
+
const nbParams = internalSignals[internalSignals.length - 1].toIndexCoupling + 1;
|
|
34
|
+
const minValues = new Float64Array(nbParams);
|
|
35
|
+
const maxValues = new Float64Array(nbParams);
|
|
36
|
+
const initialValues = new Float64Array(nbParams);
|
|
37
|
+
const gradientDifferences = new Float64Array(nbParams);
|
|
38
|
+
let index = 0;
|
|
39
|
+
for (const internalSignal of internalSignals) {
|
|
40
|
+
for (let i = 0; i < internalSignal.parameters.length; i++) {
|
|
41
|
+
minValues[index] = internalSignal.propertiesValues.min[i];
|
|
42
|
+
maxValues[index] = internalSignal.propertiesValues.max[i];
|
|
43
|
+
initialValues[index] = internalSignal.propertiesValues.init[i];
|
|
44
|
+
gradientDifferences[index++] =
|
|
45
|
+
internalSignal.propertiesValues.gradientDifference[i];
|
|
46
|
+
}
|
|
47
|
+
for (let i = internalSignal.parameters.length; i < internalSignal.parameters.length + internalSignal.signal.js.length; i++) {
|
|
48
|
+
minValues[index] = internalSignal.propertiesValues.min[i];
|
|
49
|
+
maxValues[index] = internalSignal.propertiesValues.max[i];
|
|
50
|
+
initialValues[index] = internalSignal.propertiesValues.init[i];
|
|
51
|
+
gradientDifferences[index++] =
|
|
52
|
+
internalSignal.propertiesValues.gradientDifference[i];
|
|
53
|
+
}
|
|
54
|
+
}
|
|
55
|
+
const sumOfShapes = (0, getSumOfShapes_1.getSumOfShapes)(internalSignals, simulationOptions);
|
|
56
|
+
const { kind, options: optimizationOptions } = optimization;
|
|
57
|
+
const [algorithm, defaultOptimizationOptions] = kind === 'direct'
|
|
58
|
+
? [directOptimization_1.directOptimization, defaultDirectOptimizationOptions]
|
|
59
|
+
: [ml_levenberg_marquardt_1.levenbergMarquardt, defaultLMOptimizationOptions];
|
|
60
|
+
let fitted = algorithm({ x: data.x, y: normalizedY }, sumOfShapes, {
|
|
61
|
+
minValues,
|
|
62
|
+
maxValues,
|
|
63
|
+
initialValues,
|
|
64
|
+
gradientDifference: gradientDifferences,
|
|
65
|
+
...defaultOptimizationOptions,
|
|
66
|
+
...optimizationOptions,
|
|
67
|
+
});
|
|
68
|
+
const fittedValues = fitted.parameterValues;
|
|
69
|
+
const newSignals = [];
|
|
70
|
+
for (const internalSignal of internalSignals) {
|
|
71
|
+
const { fromIndexCoupling } = internalSignal;
|
|
72
|
+
const js = internalSignal.signal.js.map((jCoupling, i) => {
|
|
73
|
+
jCoupling.coupling = fittedValues[fromIndexCoupling + i];
|
|
74
|
+
return jCoupling;
|
|
75
|
+
});
|
|
76
|
+
const delta = fittedValues[internalSignal.fromIndex];
|
|
77
|
+
const pointXYs = (0, signalsToPointXY_1.signalsToPointXY)([{ delta, js }], simulationOptions);
|
|
78
|
+
const intensity = fittedValues[internalSignal.fromIndex + 1] * minMaxY.range + shiftValue;
|
|
79
|
+
const newPeaks = [];
|
|
80
|
+
for (const { x, y } of pointXYs) {
|
|
81
|
+
const peak = {
|
|
82
|
+
id: (0, uuid_1.v4)(),
|
|
83
|
+
x,
|
|
84
|
+
y: intensity * y,
|
|
85
|
+
width: 0,
|
|
86
|
+
shape: { ...internalSignal.shape },
|
|
87
|
+
};
|
|
88
|
+
for (let i = 2; i < internalSignal.parameters.length; i++) {
|
|
89
|
+
//@ts-expect-error should be fixed once
|
|
90
|
+
peak.shape[internalSignal.parameters[i]] =
|
|
91
|
+
fittedValues[internalSignal.fromIndex + i];
|
|
92
|
+
}
|
|
93
|
+
peak.shape.fwhm *= simulationOptions.frequency;
|
|
94
|
+
peak.width = (0, ml_peak_shape_generator_1.getShape1D)(peak.shape).fwhmToWidth(peak.shape.fwhm);
|
|
95
|
+
newPeaks.push(peak);
|
|
96
|
+
}
|
|
97
|
+
newSignals.push({
|
|
98
|
+
delta,
|
|
99
|
+
js,
|
|
100
|
+
shape: { ...newPeaks[0].shape },
|
|
101
|
+
intensity,
|
|
102
|
+
peaks: newPeaks,
|
|
103
|
+
});
|
|
104
|
+
}
|
|
105
|
+
return newSignals;
|
|
106
|
+
}
|
|
107
|
+
exports.optimizeSignals = optimizeSignals;
|
|
108
|
+
//# sourceMappingURL=optimizeSignals.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
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|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
import type { SignalJoinCouplingsOptions } from '../signal/signalJoinCouplings';
|
|
2
2
|
import type { MakeMandatory } from '../utilities/MakeMandatory';
|
|
3
|
+
import type { Jcoupling } from './Jcoupling';
|
|
3
4
|
import type { NMRSignal1D } from './NMRSignal1D';
|
|
4
|
-
import type { Jcoupling } from './jcoupling';
|
|
5
5
|
export interface SignalsJoinOptions {
|
|
6
6
|
/**
|
|
7
7
|
* options for signalJoinCouplings
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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@@ -42,5 +42,5 @@ export interface OptionsXYAutoPeaksPicking extends Partial<GetPeakListOptions> {
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42
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*/
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43
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frequency: number;
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44
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}
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45
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-
export declare type
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46
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-
export declare function xyAutoPeaksPicking(data: DataXY, options: OptionsXYAutoPeaksPicking):
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45
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+
export declare type NMRPeak1DWithShapeID = MakeMandatory<NMRPeak1D, 'id' | 'shape'>;
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46
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+
export declare function xyAutoPeaksPicking(data: DataXY, options: OptionsXYAutoPeaksPicking): NMRPeak1DWithShapeID[];
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@@ -56,8 +56,7 @@ function getNegativePeaks(data, cutOff, getPeakOptions) {
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56
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}
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57
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function getPeakList(data, options) {
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58
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const { shape, frequency, broadWidth, optimize, maxCriteria, factorLimits, sgOptions, minMaxRatio, broadRatio, noiseLevel, smoothY, optimization, realTopDetection, } = options;
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59
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-
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60
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-
shape,
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59
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+
const peaks = (0, ml_gsd_1.gsd)(data, {
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61
60
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sgOptions,
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62
61
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maxCriteria,
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63
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minMaxRatio,
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@@ -65,6 +64,7 @@ function getPeakList(data, options) {
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65
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smoothY,
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66
65
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realTopDetection,
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67
66
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});
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67
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+
const peakList = (0, ml_gsd_1.setShape)(peaks, { output: peaks, shape });
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68
68
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const newPeaks = broadWidth
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69
69
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? (0, ml_gsd_1.joinBroadPeaks)(peakList, {
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70
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broadRatio,
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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,
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1
|
+
{"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,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,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;AArED,gDAqEC;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"}
|
|
@@ -8,10 +8,11 @@ function xyPeaksOptimization(data, peaks, options) {
|
|
|
8
8
|
const { frequency } = options;
|
|
9
9
|
const newPeaks = (0, convertWidthToPPM_1.convertWidthToPPM)(peaks, { frequency });
|
|
10
10
|
const optimizedPeaks = (0, ml_gsd_1.optimizePeaks)(data, newPeaks, options);
|
|
11
|
-
|
|
11
|
+
const result = (0, convertWidthToHz_1.convertWidthToHz)(optimizedPeaks, {
|
|
12
12
|
frequency,
|
|
13
13
|
output: optimizedPeaks,
|
|
14
14
|
});
|
|
15
|
+
return result;
|
|
15
16
|
}
|
|
16
17
|
exports.xyPeaksOptimization = xyPeaksOptimization;
|
|
17
18
|
//# sourceMappingURL=xyPeaksOptimization.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyPeaksOptimization.js","sourceRoot":"","sources":["../../src/xy/xyPeaksOptimization.ts"],"names":[],"mappings":";;;AACA,mCAA6D;AAE7D,qEAAkE;AAClE,uEAAoE;
|
|
1
|
+
{"version":3,"file":"xyPeaksOptimization.js","sourceRoot":"","sources":["../../src/xy/xyPeaksOptimization.ts"],"names":[],"mappings":";;;AACA,mCAA6D;AAE7D,qEAAkE;AAClE,uEAAoE;AASpE,SAAgB,mBAAmB,CACjC,IAAY,EACZ,KAAU,EACV,OAAmC;IAEnC,MAAM,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IAC9B,MAAM,QAAQ,GAAG,IAAA,qCAAiB,EAAC,KAAK,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;IACzD,MAAM,cAAc,GAAG,IAAA,sBAAa,EAAC,IAAI,EAAE,QAAQ,EAAE,OAAO,CAAC,CAAC;IAC9D,MAAM,MAAM,GAAG,IAAA,mCAAgB,EAAC,cAAc,EAAE;QAC9C,SAAS;QACT,MAAM,EAAE,cAAc;KACvB,CAAC,CAAC;IACH,OAAO,MAAM,CAAC;AAChB,CAAC;AAbD,kDAaC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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1
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+
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|
package/lib-esm/index.js
CHANGED
|
@@ -19,6 +19,7 @@ export * from './ranges/rangesToXY';
|
|
|
19
19
|
export * from './signals/signalsToRanges';
|
|
20
20
|
export * from './signals/signalsToXY';
|
|
21
21
|
export * from './signals/signals2DToZ';
|
|
22
|
+
export * from './signals/optimizeSignals';
|
|
22
23
|
export * from './utilities/resurrect';
|
|
23
24
|
export * from './utilities/rangeFromSignal';
|
|
24
25
|
export * from './utilities/getFrequency';
|
package/lib-esm/index.js.map
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
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|
|
1
|
+
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,mBAAmB,CAAC;AAClC,cAAc,kBAAkB,CAAC;AAEjC,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,gCAAgC,CAAC;AAE/C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,6BAA6B,CAAC;AAE5C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AACvC,cAAc,2BAA2B,CAAC;AAE1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,0BAA0B,CAAC;AAEzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AAEtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAE7C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAE3C,cAAc,2BAA2B,CAAC"}
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"Prediction1D.js","sourceRoot":"","sources":["../../src/prediction/Prediction1D.ts"],"names":[],"mappings":""}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,cAAc,EAAE,MAAM,wBAAwB,CAAC;AAmDxD;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,UAAU,CAC9B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,IAAI,EACF,IAAI,GAAG,GAAG,EACV,EAAE,GAAG,GAAG,EACR,SAAS,GAAG,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG,EAAE,GACpB,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,MAAM,cAAc,CACtC,IAAI,EACJ,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,MAAM,WAAW,GAAG,MAAM,cAAc,CACtC,EAAE,EACF,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,EAAE;QAChC,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;KACnD;IAED,WAAW,GAAG;QACZ,CAAC,EAAE,WAAW;QACd,CAAC,EAAE,WAAW;KACf,CAAC;IAEF,MAAM,EAAE,OAAO,EAAE,MAAM,EAAE,GAAG,WAAW,CAAC;IAExC,MAAM,OAAO,GAAQ;QACnB,MAAM,EAAE,WAAW,CAAC,CAAC;QACrB,MAAM,EAAE,WAAW,CAAC,CAAC;KACtB,CAAC;IAEF,OAAO,CAAC,IAAI,GAAG,MAAM,WAAW,CAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,WAAW,CAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,WAAW,CAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IAEH,KAAK,MAAM,GAAG,IAAI,OAAO,EAAE;QACzB,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,OAAO,CAAC;QAC5B,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;KAC5B;IAED,OAAO;QACL,OAAO;QACP,MAAM;QACN,GAAG,OAAO;KACX,CAAC;AACJ,CAAC"}
|