public double GetPrecusorMz(int spectrumNumber, double searchMZ, int msnOrder = 2)
{
int parentScanNumber = GetParentSpectrumNumber(spectrumNumber);
var ms1Scan = GetSpectrum(parentScanNumber);
MZPeak peak = ms1Scan.GetClosestPeak(MassRange.FromDa(searchMZ, 50));
if (peak != null)
{
return(peak.MZ);
}
return(double.NaN);
}
public List <MZPeak> GetPeaksFromNearestSpectrum(FeatureGroup group, ThermoRawFile rawFile)
{
int scanNum = rawFile.GetSpectrumNumber(group.ApexTime);
List <MZPeak> returnPeaks = new List <MZPeak>();
ThermoSpectrum spectrum = rawFile.GetLabeledSpectrum(scanNum);
HashSet <double> peakMZs = new HashSet <double>();
foreach (Feature feature in group.allFeatures)
{
MZPeak outPeak = spectrum.GetClosestPeak(MassRange.FromPPM(feature.AverageMZ, 10));
if (outPeak != null)
{
if (!peakMZs.Contains(outPeak.Intensity))
{
returnPeaks.Add(new MZPeak(feature.AverageMZ, outPeak.Intensity));
peakMZs.Add(outPeak.Intensity);
}
}
}
returnPeaks = returnPeaks.OrderBy(x => x.MZ).ToList();
return(returnPeaks);
}