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+test('reverse true', () => { + const ph1 = 15; + const ph0 = 90; + const reverse = true; + const { re, im } = reimPhaseCorrection( + data, + (ph0 * Math.PI) / 180, + (ph1 * Math.PI) / 180, + { reverse }, + ); + const { ph0: newPh0, ph1: newPh1 } = reimAutoPhaseCorrection( + { re, im }, + { + minRegSize: 30, + maxDistanceToJoin: 128, + magnitudeMode: true, + factorNoise: 3, + reverse, + }, + ); + expect(ph0 + newPh0).toBeLessThan(1); + expect(ph1 + newPh1).toBeLessThan(1); +}); + +test('reverse true with outlier', () => { + const ph1 = 10; + const ph0 = 90; + const reverse = true; + const { re, im } = reimPhaseCorrection( + data, + (ph0 * Math.PI) / 180, + (ph1 * Math.PI) / 180, + { reverse }, + ); + + const start = 1400; + const end = 1800; + const { re: partRe, im: partIm } = reimPhaseCorrection( + { + re: re.slice(1400, 1800), + im: im.slice(1400, 1800), + }, + (ph0 * Math.PI) / 180, + 0, + { reverse }, + ); + + for (let i = 0; i < end - start; i++) { + re[i + start] = partRe[i]; + im[i + start] = partIm[i]; + } + + const { ph0: newPh0, ph1: newPh1 } = reimAutoPhaseCorrection( + { re, im }, + { + minRegSize: 30, + maxDistanceToJoin: 128, + magnitudeMode: true, + factorNoise: 3, + reverse, + }, + ); + + expect(ph0 + newPh0).toBeLessThan(1); + expect(ph1 + newPh1).toBeLessThan(1); +}); + +test('reverse false', () => { + const ph1 = 15; + const ph0 = 90; + const reverse = false; + const { re, im } = reimPhaseCorrection( + data, + (ph0 * Math.PI) / 180, + (ph1 * Math.PI) / 180, + { reverse }, + ); + const { ph0: newPh0, ph1: newPh1 } = reimAutoPhaseCorrection( + { re, im }, + { + minRegSize: 30, + maxDistanceToJoin: 128, + magnitudeMode: true, + factorNoise: 3, + reverse, + }, + ); + expect(ph0 + newPh0).toBeLessThan(1); + expect(ph1 + newPh1).toBeLessThan(1); +}); + +test('reverse false with outlier', () => { + const ph1 = 10; + const ph0 = 90; + const reverse = false; + const { re, im } = reimPhaseCorrection( + data, + (ph0 * Math.PI) / 180, + (ph1 * Math.PI) / 180, + { reverse }, + ); + + const start = 1400; + const end = 1800; + const { re: partRe, im: partIm } = reimPhaseCorrection( + { + re: re.slice(start, end), + im: im.slice(start, end), + }, + (ph0 * Math.PI) / 180, + 0, + { reverse }, + ); + + for (let i = 0; i < end - start; i++) { + re[i + start] = partRe[i]; + im[i + start] = partIm[i]; + } + + const { ph0: newPh0, ph1: newPh1 } = reimAutoPhaseCorrection( + { re, im }, + { + minRegSize: 30, + maxDistanceToJoin: 128, + magnitudeMode: true, + factorNoise: 3, + reverse, + }, + ); + + expect(ph0 + newPh0).toBeLessThan(1); + expect(ph1 + newPh1).toBeLessThan(1); +}); diff --git a/src/reim/reimAutoPhaseCorrection.ts b/src/reim/reimAutoPhaseCorrection.ts index 887e2374..8beef875 100644 --- a/src/reim/reimAutoPhaseCorrection.ts +++ b/src/reim/reimAutoPhaseCorrection.ts @@ -6,6 +6,34 @@ import { xNoiseSanPlot } from '../x/xNoiseSanPlot'; import { reimAbsolute } from './reimAbsolute'; import { reimPhaseCorrection } from './reimPhaseCorrection'; +export interface AutoPhaseCorrectionOptions { + /** + * if true it uses magnitude spectrum.boolean + * @default true + */ + magnitudeMode?: boolean; + /** + * min number of points to auto phase a region + * @default 30 + */ + minRegSize?: number; + /** + * max distance between regions (in number of points) to join two regions + * @default 256 + */ + maxDistanceToJoin?: number; + /** + * scale the cutoff like factorStd * noiseLevel + * @default 3 + */ + factorNoise?: number; + /** + * Apply the phase correction from the last element of the array + * @default false + */ + reverse?: boolean; +} + /** * Implementation of the algorithm for automatic phase correction: A robust, general automatic phase * correction algorithm for high-resolution NMR data. 10.1002/mrc.4586 @@ -16,37 +44,8 @@ import { reimPhaseCorrection } from './reimPhaseCorrection'; export function reimAutoPhaseCorrection( data: DataReIm, - options: { - /** - * if true it uses magnitude spectrum.boolean - * @default true - */ - magnitudeMode?: boolean; - /** - * min number of points to auto phase a region - * @default 30 - */ - minRegSize?: number; - /** - * max distance between regions (in number of points) to join two regions - * @default 256 - */ - maxDistanceToJoin?: number; - /** - * scale the cutoff like factorStd * noiseLevel - * @default 3 - */ - factorNoise?: number; - /** - * Apply the phase correction from the last element of the array - * @default false - */ - reverse?: boolean; - } = {}, + options: AutoPhaseCorrectionOptions = {}, ): { data: DataReIm; ph0: number; ph1: number } { - const { re, im } = data; - const length = re.length; - const { magnitudeMode = true, minRegSize = 30, @@ -55,66 +54,95 @@ export function reimAutoPhaseCorrection( reverse = false, } = options; - const magnitudeData = magnitudeMode ? reimAbsolute(data) : re; - - const ds = holoborodko(magnitudeData); - const peaksDs = robustBaseLineRegionsDetection(ds, { - maxDistanceToJoin, - magnitudeMode, - factorNoise, - }); - const peaksSp = robustBaseLineRegionsDetection(magnitudeData, { + const finalPeaks = detectBaselineRegions(data, { maxDistanceToJoin, magnitudeMode, factorNoise, }); - const finalPeaks = new Uint8Array(length); - for (let i = 0; i < length; i++) { - finalPeaks[i] = peaksSp[i] && peaksDs[i]; - } - // Once the regions are detected, we auto phase each of them separately. - // This part can be put inside a function - const indexMask = reverse ? (i: number) => length - i : (i: number) => i; - let counter = -1; + const { re, im } = data; + const length = re.length; + const indexMask = reverse ? (i: number) => length - 1 - i : (i: number) => i; let x0 = 0; + let counter = -1; const res = []; while (counter < length) { - //phase first region const reTmp: DoubleArray = []; const imTmp: DoubleArray = []; - - //Look for the first 1 in the array - while (!finalPeaks[++counter] && counter < length) { + while (!finalPeaks[indexMask(++counter)] && counter < length) { //Add some extra points(0.1 ppm) at rigth and left sides of the region. - x0 = indexMask(counter); + x0 = counter; } - for (; finalPeaks[counter] && counter < length; counter++) { - reTmp.push(re[counter]); - imTmp.push(im[counter]); - counter++; + for (; finalPeaks[indexMask(counter)] && counter < length; counter += 2) { + reTmp.push(re[indexMask(counter)]); + imTmp.push(im[indexMask(counter)]); } if (reTmp.length > minRegSize) { res.push(autoPhaseRegion(reTmp, imTmp, x0)); } } - // Still some corrections needed. In the paper they remove the outlayers interatively - // until they can perform a regression witout bad points. Can someone help here? - const [ph1, ph0] = weightedLinearRegression( + + const { ph1, ph0 } = determiningGlobalValues( res.map((r) => r.x0 / length), res.map((r) => r.ph0), res.map((r) => r.area / 1e11), ); + const phased = reimPhaseCorrection( { re, im }, - (ph0 * Math.PI) / 180, - (ph1 * Math.PI) / 180, + toRadians(ph0), + toRadians(ph1), { reverse }, ); + return { data: phased, ph0, ph1 }; } +function determiningGlobalValues( + x: number[], + ph0Values: number[], + weights: number[], +) { + const [ph1, ph0] = weightedLinearRegression(x, ph0Values, weights); + let indexMax = -1; + let maxDiff = Number.MIN_SAFE_INTEGER; + for (let i = 0; i < x.length; i++) { + const predictedPh0 = x[i] * ph1 + ph0; + const diff = Math.abs(ph0Values[i] - predictedPh0); + if (diff > 34 && maxDiff < diff) { + indexMax = i; + maxDiff = diff; + } + } + + if (indexMax > -1) { + x.splice(indexMax, 1); + ph0Values.splice(indexMax, 1); + weights.splice(indexMax, 1); + return determiningGlobalValues(x, ph0Values, weights); + } + return { ph0, ph1 }; +} + +function detectBaselineRegions( + data: DataReIm, + options: Required< + Pick< + AutoPhaseCorrectionOptions, + 'magnitudeMode' | 'maxDistanceToJoin' | 'factorNoise' + > + >, +) { + const magnitudeData = options.magnitudeMode ? reimAbsolute(data) : data.re; + + const ds = holoborodko(magnitudeData); + const peaksDs = robustBaseLineRegionsDetection(ds, options); + const peaksSp = robustBaseLineRegionsDetection(magnitudeData, options); + + return peaksSp.map((sp, i) => sp && peaksDs[i]); +} + /** * AutoPhaseRegion. * @@ -135,7 +163,7 @@ function autoPhaseRegion( let start = -180; let stop = 180; const nSteps = 6; - let maxSteps = 5; + let maxSteps = 10; let bestAng = 0; let minArea = Number.MAX_SAFE_INTEGER;