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Fixed Gaussian curve Peak Transfer overfitting #574

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Dec 3, 2024
Merged

Fixed Gaussian curve Peak Transfer overfitting #574

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79 changes: 50 additions & 29 deletions ...pplier.templates/src/net/openchrom/xxd/process/supplier/templates/peaks/PeakTransfer.java
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Original file line number Diff line number Diff line change
Expand Up @@ -8,6 +8,7 @@
*
* Contributors:
* Philip Wenig - initial API and implementation
* Matthias Mailänder - optimize sigma estimation
*******************************************************************************/
package net.openchrom.xxd.process.supplier.templates.peaks;

Expand Down Expand Up @@ -120,31 +121,31 @@ private IProcessingInfo<R> applyDetector(IChromatogramSelection<? extends IPeak,
IProcessingInfo<R> processingInfo = super.validate(chromatogramSelection, settings, monitor);
if(!processingInfo.hasErrorMessages()) {
if(settings instanceof PeakTransferSettings peakTransferSettings) {
transferPeaks(chromatogramSelection, peakTransferSettings);
transferPeaks(chromatogramSelection, peakTransferSettings, monitor);
} else {
processingInfo.addErrorMessage(PeakDetectorSettings.DETECTOR_DESCRIPTION, "The settings instance is wrong.");
}
}
return processingInfo;
}

private void transferPeaks(IChromatogramSelection<? extends IPeak, ?> chromatogramSelection, PeakTransferSettings peakTransferSettings) {
private void transferPeaks(IChromatogramSelection<? extends IPeak, ?> chromatogramSelection, PeakTransferSettings peakTransferSettings, IProgressMonitor monitor) {

IChromatogram<?> chromatogram = chromatogramSelection.getChromatogram();
List<? extends IPeak> peaks = chromatogram.getPeaks(chromatogramSelection);
List<IChromatogram<?>> referencedChromatograms = chromatogram.getReferencedChromatograms();
for(IChromatogram<?> referencedChromatogram : referencedChromatograms) {
transferPeaks(peaks, referencedChromatogram, peakTransferSettings);
transferPeaks(peaks, referencedChromatogram, peakTransferSettings, monitor);
}
}

private void transferPeaks(List<? extends IPeak> peaks, IChromatogram<?> chromatogramSink, PeakTransferSettings peakTransferSettings) {
private void transferPeaks(List<? extends IPeak> peaks, IChromatogram<?> chromatogramSink, PeakTransferSettings peakTransferSettings, IProgressMonitor monitor) {

Map<Integer, List<IPeak>> peakGroups = extractPeakGroups(peaks, peakTransferSettings);
List<Integer> groups = new ArrayList<>();
groups.addAll(peakGroups.keySet());
Collections.sort(groups);
//
monitor.beginTask("Transfer Peaks", peaks.size());
for(int group : groups) {
List<IPeak> peakz = peakGroups.get(group);
if(peakz.size() == 1) {
Expand All @@ -154,6 +155,7 @@ private void transferPeaks(List<? extends IPeak> peaks, IChromatogram<?> chromat
IPeak peak = peakz.get(0);
double percentageIntensity = getPercentageIntensity(peak);
transfer(peak, percentageIntensity, chromatogramSink, peakTransferSettings);
monitor.worked(1);
} else {
/*
* Peak Group
Expand All @@ -164,6 +166,7 @@ private void transferPeaks(List<? extends IPeak> peaks, IChromatogram<?> chromat
} catch(Exception e) {
logger.warn(e);
}
monitor.worked(1);
}
}
}
Expand Down Expand Up @@ -272,7 +275,7 @@ private void transfer(IPeak peakSource, int startRetentionTime, int stopRetentio
//
IPeak peakSink = peakSupport.extractPeakByRetentionTime(chromatogramSink, startRetentionTime, stopRetentionTime, includeBackground, optimizeRange, traces);
if(peakSink != null) {
adjustPeakIntensity(peakSource, peakSink, percentageIntensity, peakTransferSettings);
adjustPeakIntensity(peakSink, percentageIntensity, peakTransferSettings);
transferTargets(peakSource, peakSink, peakTransferSettings);
addPeak(chromatogramSink, peakSink);
}
Expand Down Expand Up @@ -306,19 +309,7 @@ private void transfer(IPeak peakSource, IChromatogram<? extends IPeak> chromatog
Point maxPosition = getMaxPosition(chromatogramCSD, peakModel.getRetentionTimeAtPeakMaximum(), offsetRetentionTime);
//
if(maxPosition.getX() > 0 && maxPosition.getY() > 0) {
/*
* Parameter
*/
double sigma = calculateSigma(chromatogramCSD, peakSource);
int centerRetentionTime = (int)maxPosition.getX();
float intensity = (float)(maxPosition.getY() * percentageIntensity);
int centerScan = chromatogramCSD.getScanNumber(centerRetentionTime);
double[] parameterStandard = new double[3];
parameterStandard[0] = intensity; // Norm
parameterStandard[1] = centerScan; // Mean
parameterStandard[2] = sigma; // Sigma
IPeak peakSink = createDefaultGaussPeakNormal(chromatogramCSD, startRetentionTime, centerRetentionTime, stopRetentionTime, parameterStandard);
//
IPeak peakSink = fitPeak(chromatogramCSD, maxPosition, percentageIntensity, startRetentionTime, stopRetentionTime);
if(peakSink != null) {
transferTargets(peakSource, peakSink, peakTransferSettings);
addPeak(chromatogramSink, peakSink);
Expand All @@ -333,7 +324,41 @@ private void transfer(IPeak peakSource, IChromatogram<? extends IPeak> chromatog
}
}

private double calculateSigma(IChromatogramCSD chromatogramCSD, IPeak peak) {
private IPeak fitPeak(IChromatogramCSD chromatogramCSD, Point maxPosition, double percentageIntensity, int startRetentionTime, int stopRetentionTime) {

int centerRetentionTime = (int)maxPosition.getX();
float intensity = (float)(maxPosition.getY() * percentageIntensity);
int centerScan = chromatogramCSD.getScanNumber(centerRetentionTime);
double sigma = calculateSigma(chromatogramCSD);
Gaussian gaussian = new Gaussian(intensity, centerScan, sigma);
IPeak peakSink = createDefaultGaussPeakNormal(chromatogramCSD, startRetentionTime, stopRetentionTime, gaussian, intensity);
if(peakSink == null) {
return null;
}
while(!isWithinBounds(peakSink, chromatogramCSD)) {
sigma = sigma / 2;
gaussian = new Gaussian(intensity, centerScan, sigma);
peakSink = createDefaultGaussPeakNormal(chromatogramCSD, startRetentionTime, stopRetentionTime, gaussian, intensity);
if(peakSink == null) {
return null;
}
}
return peakSink;
}

private boolean isWithinBounds(IPeak peakSink, IChromatogramCSD chromatogramCSD) {

IPeakModel peakModel = peakSink.getPeakModel();
for(int retentionTime : peakModel.getRetentionTimes()) {
int scanNumber = chromatogramCSD.getScanNumber(retentionTime);
if(peakModel.getPeakAbundance(retentionTime) > chromatogramCSD.getScan(scanNumber).getTotalSignal()) {
return false;
}
}
return true;
}

private double calculateSigma(IChromatogramCSD chromatogramCSD) {

int scanInterval = chromatogramCSD.getScanInterval();
return 1000.0d / scanInterval;
Expand All @@ -344,6 +369,7 @@ private Set<Integer> getTraces(IPeak peakSource, int numberTraces) {
Set<Integer> traces = new HashSet<>();
if(peakSource instanceof IChromatogramPeakMSD peakMSD) {
if(peakMSD.getPurity() < 1.0f && numberTraces > 0) {
// probably a deconvoluted peak
IScanMSD scanMSD = peakMSD.getExtractedMassSpectrum();
if(scanMSD.getIons().size() <= numberTraces) {
IExtractedIonSignal extractedIonSignal = peakMSD.getExtractedMassSpectrum().getExtractedIonSignal();
Expand All @@ -358,7 +384,7 @@ private Set<Integer> getTraces(IPeak peakSource, int numberTraces) {
return traces;
}

private void adjustPeakIntensity(IPeak peakSource, IPeak peakSink, double percentageIntensity, PeakTransferSettings peakTransferSettings) {
private void adjustPeakIntensity(IPeak peakSink, double percentageIntensity, PeakTransferSettings peakTransferSettings) {

if(peakTransferSettings.isAdjustPeakHeight()) {
if(percentageIntensity > 0.0d && percentageIntensity < 1.0d) {
Expand Down Expand Up @@ -436,20 +462,15 @@ private Point getMaxPosition(IChromatogram<?> chromatogram, int centerRetentionT
return new Point(retentionTime, maxIntensity);
}

public IChromatogramPeakCSD createDefaultGaussPeakNormal(IChromatogramCSD chromatogram, int startRetentionTime, int centerRetentionTime, int stopRetentionTime, double[] parameter) {
public IChromatogramPeakCSD createDefaultGaussPeakNormal(IChromatogramCSD chromatogram, int startRetentionTime, int stopRetentionTime, Gaussian gaussian, float norm) {

int startScan = chromatogram.getScanNumber(startRetentionTime);
int stopScan = chromatogram.getScanNumber(stopRetentionTime);
/*
* Intensity profile
*/
IScanCSD peakMaximum = new ScanCSD((float)parameter[0]);
IPeakIntensityValues peakIntensityValues = new PeakIntensityValues((float)parameter[0]);
//
double norm = parameter[0];
double mean = parameter[1];
double sigma = parameter[2];
Gaussian gaussian = new Gaussian(norm, mean, sigma);
IScanCSD peakMaximum = new ScanCSD(norm);
IPeakIntensityValues peakIntensityValues = new PeakIntensityValues(norm);
//
for(int i = startScan; i <= stopScan; i++) {
IScan scan = chromatogram.getScan(i);
Expand Down
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