use of net.sf.mzmine.modules.tools.msmsspectramerge.MsMsSpectraMergeModule in project mzmine2 by mzmine.
the class GnpsFbmnExportTask method export.
private void export(PeakList peakList, FileWriter writer, File curFile) throws IOException {
final String newLine = System.lineSeparator();
for (PeakListRow row : peakList.getRows()) {
String rowID = Integer.toString(row.getID());
String retTimeInSeconds = Double.toString(Math.round(row.getAverageRT() * 60 * 100) / 100.);
// Get the MS/MS scan number
Feature bestPeak = row.getBestPeak();
if (bestPeak == null)
continue;
int msmsScanNumber = bestPeak.getMostIntenseFragmentScanNumber();
if (rowID != null) {
PeakListRow copyRow = copyPeakRow(row);
// Best peak always exists, because feature list row has at least one peak
bestPeak = copyRow.getBestPeak();
// Get the MS/MS scan number
msmsScanNumber = bestPeak.getMostIntenseFragmentScanNumber();
while (msmsScanNumber < 1) {
copyRow.removePeak(bestPeak.getDataFile());
if (copyRow.getPeaks().length == 0)
break;
bestPeak = copyRow.getBestPeak();
msmsScanNumber = bestPeak.getMostIntenseFragmentScanNumber();
}
}
if (msmsScanNumber >= 1) {
// MS/MS scan must exist, because msmsScanNumber was > 0
Scan msmsScan = bestPeak.getDataFile().getScan(msmsScanNumber);
MassList massList = msmsScan.getMassList(massListName);
if (massList == null) {
MZmineCore.getDesktop().displayErrorMessage(MZmineCore.getDesktop().getMainWindow(), "There is no mass list called " + massListName + " for MS/MS scan #" + msmsScanNumber + " (" + bestPeak.getDataFile() + ")");
return;
}
writer.write("BEGIN IONS" + newLine);
if (rowID != null)
writer.write("FEATURE_ID=" + rowID + newLine);
String mass = Double.toString(Math.round(row.getAverageMZ() * 10000) / 10000.);
if (mass != null)
writer.write("PEPMASS=" + mass + newLine);
if (rowID != null) {
writer.write("SCANS=" + rowID + newLine);
writer.write("RTINSECONDS=" + retTimeInSeconds + newLine);
}
int msmsCharge = msmsScan.getPrecursorCharge();
String msmsPolarity = msmsScan.getPolarity().asSingleChar();
if (msmsPolarity.equals("0"))
msmsPolarity = "";
if (msmsCharge == 0) {
msmsCharge = 1;
msmsPolarity = "";
}
writer.write("CHARGE=" + msmsCharge + msmsPolarity + newLine);
writer.write("MSLEVEL=2" + newLine);
DataPoint[] dataPoints = massList.getDataPoints();
if (mergeParameters != null) {
MsMsSpectraMergeModule merger = MZmineCore.getModuleInstance(MsMsSpectraMergeModule.class);
MergedSpectrum spectrum = merger.getBestMergedSpectrum(mergeParameters, row, massListName);
if (spectrum != null) {
dataPoints = spectrum.data;
writer.write("MERGED_STATS=");
writer.write(spectrum.getMergeStatsDescription());
writer.write(newLine);
}
}
for (DataPoint peak : dataPoints) {
writer.write(peak.getMZ() + " " + peak.getIntensity() + newLine);
}
writer.write("END IONS" + newLine);
writer.write(newLine);
}
}
}
use of net.sf.mzmine.modules.tools.msmsspectramerge.MsMsSpectraMergeModule in project mzmine2 by mzmine.
the class SiriusExportTask method exportPeakListRow.
private void exportPeakListRow(PeakListRow row, BufferedWriter writer) throws IOException {
// get row charge and polarity
char polarity = 0;
for (Feature f : row.getPeaks()) {
char pol = f.getDataFile().getScan(f.getRepresentativeScanNumber()).getPolarity().asSingleChar().charAt(0);
if (pol != polarity && polarity != 0) {
setErrorMessage("Joined features have different polarity. This is most likely a bug. If not, please separate them as individual features and/or write a feature request on github.");
setStatus(TaskStatus.ERROR);
return;
} else {
polarity = pol;
}
}
if (mergeEnabled) {
MergeMode mergeMode = mergeParameters.getParameter(MsMsSpectraMergeParameters.MERGE_MODE).getValue();
MsMsSpectraMergeModule merger = MZmineCore.getModuleInstance(MsMsSpectraMergeModule.class);
if (mergeMode != MergeMode.ACROSS_SAMPLES) {
for (Feature f : row.getPeaks()) {
if (f.getFeatureStatus() == Feature.FeatureStatus.DETECTED && f.getMostIntenseFragmentScanNumber() >= 0) {
// write correlation spectrum
writeHeader(writer, row, f.getDataFile(), polarity, MsType.CORRELATED, -1);
writeCorrelationSpectrum(writer, f);
if (mergeMode == MergeMode.CONSECUTIVE_SCANS) {
// merge MS/MS
List<MergedSpectrum> spectra = merger.mergeConsecutiveScans(mergeParameters, f, massListName);
for (MergedSpectrum spectrum : spectra) {
writeHeader(writer, row, f.getDataFile(), polarity, MsType.MSMS, spectrum.filterByRelativeNumberOfScans(mergeParameters.getParameter(MsMsSpectraMergeParameters.PEAK_COUNT_PARAMETER).getValue()));
writeSpectrum(writer, spectrum.data);
}
} else {
MergedSpectrum spectrum = merger.mergeFromSameSample(mergeParameters, f, massListName).filterByRelativeNumberOfScans(mergeParameters.getParameter(MsMsSpectraMergeParameters.PEAK_COUNT_PARAMETER).getValue());
if (spectrum.data.length > 0) {
writeHeader(writer, row, f.getDataFile(), polarity, MsType.MSMS, spectrum);
writeSpectrum(writer, spectrum.data);
}
}
}
}
} else {
// write correlation spectrum
writeHeader(writer, row, row.getBestPeak().getDataFile(), polarity, MsType.CORRELATED, -1);
writeCorrelationSpectrum(writer, row.getBestPeak());
// merge everything into one
MergedSpectrum spectrum = merger.mergeAcrossSamples(mergeParameters, row, massListName).filterByRelativeNumberOfScans(mergeParameters.getParameter(MsMsSpectraMergeParameters.PEAK_COUNT_PARAMETER).getValue());
if (spectrum.data.length > 0) {
writeHeader(writer, row, row.getBestPeak().getDataFile(), polarity, MsType.MSMS, spectrum);
writeSpectrum(writer, spectrum.data);
}
}
} else {
// No merging
Feature bestPeak = row.getBestPeak();
MassList ms1MassList = bestPeak.getRepresentativeScan().getMassList(massListName);
if (ms1MassList != null) {
writeHeader(writer, row, bestPeak.getDataFile(), polarity, MsType.MS, bestPeak.getRepresentativeScanNumber());
writeSpectrum(writer, ms1MassList.getDataPoints());
}
for (Feature f : row.getPeaks()) {
for (int ms2scan : f.getAllMS2FragmentScanNumbers()) {
writeHeader(writer, row, f.getDataFile(), polarity, MsType.MSMS, ms2scan);
MassList ms2MassList = f.getDataFile().getScan(ms2scan).getMassList(massListName);
if (ms2MassList == null)
continue;
writeSpectrum(writer, ms2MassList.getDataPoints());
}
}
}
}
use of net.sf.mzmine.modules.tools.msmsspectramerge.MsMsSpectraMergeModule in project mzmine2 by mzmine.
the class GnpsFbmnMgfExportTask method export.
private int export(PeakList peakList, FileWriter writer, File curFile) throws IOException {
final String newLine = System.lineSeparator();
// count exported
int count = 0;
int countMissingMassList = 0;
for (PeakListRow row : peakList.getRows()) {
// do not export if no MSMS
if (!filter.filter(row))
continue;
String rowID = Integer.toString(row.getID());
double retTimeInSeconds = ((row.getAverageRT() * 60 * 100.0) / 100.);
// Get the MS/MS scan number
Feature bestPeak = row.getBestPeak();
if (bestPeak == null)
continue;
int msmsScanNumber = bestPeak.getMostIntenseFragmentScanNumber();
if (rowID != null) {
PeakListRow copyRow = copyPeakRow(row);
// Best peak always exists, because feature list row has at least one peak
bestPeak = copyRow.getBestPeak();
// Get the heighest peak with a MS/MS scan number (with mass list)
boolean missingMassList = false;
msmsScanNumber = bestPeak.getMostIntenseFragmentScanNumber();
while (msmsScanNumber < 1 || getScan(bestPeak, msmsScanNumber).getMassList(massListName) == null) {
// missing masslist
if (msmsScanNumber > 0)
missingMassList = true;
copyRow.removePeak(bestPeak.getDataFile());
if (copyRow.getPeaks().length == 0)
break;
bestPeak = copyRow.getBestPeak();
msmsScanNumber = bestPeak.getMostIntenseFragmentScanNumber();
}
if (missingMassList)
countMissingMassList++;
}
if (msmsScanNumber >= 1) {
// MS/MS scan must exist, because msmsScanNumber was > 0
Scan msmsScan = bestPeak.getDataFile().getScan(msmsScanNumber);
MassList massList = msmsScan.getMassList(massListName);
if (massList == null) {
continue;
}
writer.write("BEGIN IONS" + newLine);
if (rowID != null)
writer.write("FEATURE_ID=" + rowID + newLine);
String mass = mzForm.format(row.getAverageMZ());
if (mass != null)
writer.write("PEPMASS=" + mass + newLine);
if (rowID != null) {
writer.write("SCANS=" + rowID + newLine);
writer.write("RTINSECONDS=" + rtsForm.format(retTimeInSeconds) + newLine);
}
int msmsCharge = msmsScan.getPrecursorCharge();
String msmsPolarity = msmsScan.getPolarity().asSingleChar();
if (msmsPolarity.equals("0"))
msmsPolarity = "";
if (msmsCharge == 0) {
msmsCharge = 1;
msmsPolarity = "";
}
writer.write("CHARGE=" + msmsCharge + msmsPolarity + newLine);
writer.write("MSLEVEL=2" + newLine);
DataPoint[] dataPoints = massList.getDataPoints();
if (mergeParameters != null) {
MsMsSpectraMergeModule merger = MZmineCore.getModuleInstance(MsMsSpectraMergeModule.class);
MergedSpectrum spectrum = merger.getBestMergedSpectrum(mergeParameters, row, massListName);
if (spectrum != null) {
dataPoints = spectrum.data;
writer.write("MERGED_STATS=");
writer.write(spectrum.getMergeStatsDescription());
writer.write(newLine);
}
}
for (DataPoint peak : dataPoints) {
writer.write(mzForm.format(peak.getMZ()) + " " + intensityForm.format(peak.getIntensity()) + newLine);
}
writer.write("END IONS" + newLine);
writer.write(newLine);
count++;
}
}
if (count == 0)
LOG.log(Level.WARNING, "No MS/MS scans exported.");
else
LOG.info(MessageFormat.format("Total of {0} feature rows (MS/MS mass lists) were exported ({1})", count, peakList.getName()));
if (countMissingMassList > 0)
LOG.warning(MessageFormat.format("WARNING: Total of {0} feature rows have an MS/MS scan but NO mass list (this shouldn't be a problem if a scan filter was applied in the mass detection step) ({1})", countMissingMassList, peakList.getName()));
return count;
}
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