public override SpectrumChartData CreateSpectrumDetails(MassSpectrumItem massSpectrumItem, MassSpectrum referenceSpectrum = null)
{
ArgumentHelper.AssertNotNull(massSpectrumItem, "massSpectrumItem");
// clone given spectrum
var spectrum = massSpectrumItem.Spectrum.Clone();
if (spectrum == null)
{
return(null);
}
//// get ions for respective polarity
//var ions = spectrum.ScanEvent.Polarity == PolarityType.Negative
// ? m_unknownFeatureIonInstanceItems.Where(w => w.Charge < 0)
// : m_unknownFeatureIonInstanceItems.Where(w => w.Charge > 0);
// annotate nearest centroids
foreach (var ion in m_unknownFeatureIonInstanceItems)
{
// annotate isotopes
foreach (var peak in m_chromatogramPeakItemsMap[ion.GetIDs()])
{
var centroid = spectrum.PeakCentroids.FindClosestPeak(peak.Mass);
if (centroid != null)
{
centroid.DisplayPriority = 2;
}
}
}
// create spectrum chart data
var massRange = Range.Create(spectrum.Header.LowPosition, spectrum.Header.HighPosition);
if (spectrum.ScanEvent.MSOrder == MSOrderType.MS1)
{
var peaks = m_chromatogramPeakItemsMap.SelectMany(s => s.Value).ToList();
massRange = Range.Create(Math.Max(0, peaks.Min(m => m.Mass)) - 4, peaks.Max(m => m.Mass) + 5);
}
return(new SpectrumChartData {
MassRange = massRange,
SpectrumDistanceDetails = null,
Spectrum = spectrum,
SpectrumHeaderText = CreateSpectrumChartHeader(spectrum, m_extraHeaderLine, m_fileNames[spectrum.Header.FileID])
});
}
public override SpectrumChartData CreateSpectrumDetails(MassSpectrumItem massSpectrumItem, MassSpectrum referenceSpectrum = null)
{
ArgumentHelper.AssertNotNull(massSpectrumItem, "massSpectrumItem");
// clone given spectrum
var spectrum = massSpectrumItem.Spectrum.Clone();
if (spectrum == null){
return null;
}
//// get ions for respective polarity
//var ions = spectrum.ScanEvent.Polarity == PolarityType.Negative
// ? m_unknownFeatureIonInstanceItems.Where(w => w.Charge < 0)
// : m_unknownFeatureIonInstanceItems.Where(w => w.Charge > 0);
// annotate nearest centroids
foreach (var ion in m_unknownFeatureIonInstanceItems){
// annotate isotopes
foreach (var peak in m_chromatogramPeakItemsMap[ion.GetIDs()]){
var centroid = spectrum.PeakCentroids.FindClosestPeak(peak.Mass);
if (centroid != null){
centroid.DisplayPriority = 2;
}
}
}
// create spectrum chart data
var massRange = Range.Create(spectrum.Header.LowPosition, spectrum.Header.HighPosition);
if (spectrum.ScanEvent.MSOrder == MSOrderType.MS1){
var peaks = m_chromatogramPeakItemsMap.SelectMany(s => s.Value).ToList();
massRange = Range.Create(Math.Max(0, peaks.Min(m => m.Mass)) - 4, peaks.Max(m => m.Mass) + 5);
}
return new SpectrumChartData{
MassRange = massRange,
SpectrumDistanceDetails = null,
Spectrum = spectrum,
SpectrumHeaderText = CreateSpectrumChartHeader(spectrum, m_extraHeaderLine, m_fileNames[spectrum.Header.FileID])
};
}
