public void ComputeMonoisotopicPeakIntensity(MzSpectrum precursorSpectrum)
{
if (precursorSpectrum.Size == 0)
{
throw new MzLibException("Could not compute monoisotopic peak intensity because the precursor scan contains no peaks");
}
int thePeak = precursorSpectrum.GetClosestPeakIndex(SelectedIonMonoisotopicGuessMz.Value);
SelectedIonMonoisotopicGuessIntensity = precursorSpectrum.YArray[thePeak];
SelectedIonMonoisotopicGuessMz = precursorSpectrum.XArray[thePeak];
}
public void ComputeSelectedPeakIntensity(MzSpectrum precursorSpectrum)
{
if (precursorSpectrum.Size == 0)
{
throw new MzLibException("Could not compute selected peak intensity because the precursor scan contains no peaks");
}
var thePeak = precursorSpectrum.GetClosestPeakIndex(SelectedIonMZ.Value);
SelectedIonIntensity = precursorSpectrum.YArray[thePeak.Value];
SelectedIonMZ = precursorSpectrum.XArray[thePeak.Value];
}
public void RefineSelectedMzAndIntensity(MzSpectrum precursorSpectrum)
{
if (!IsolationMz.HasValue)
{
throw new MzLibException("Could not define precursor ion because the isolation m/z window is undefined in the spectra file");
}
if (precursorSpectrum.Size == 0)
{
throw new MzLibException("Could not define precursor ion because the precursor scan contains no peaks");
}
int thePeak = precursorSpectrum.GetClosestPeakIndex(IsolationMz.Value);
SelectedIonIntensity = precursorSpectrum.YArray[thePeak];
SelectedIonMZ = precursorSpectrum.XArray[thePeak];
}