public override void Run(ISpectrumMSn spectrum)
{
if (msSpectrum == null)
{
monoPeak = null;
monoMass = spectrum.GetParentMZ();
return;
}
List <IPeak> peaks = msSpectrum.GetPeaks();
double mz = spectrum.GetParentMZ();
int charge = spectrum.GetParentCharge();
double Proton = UtilMass.Hydrogen;
isotopics = 0;
int index = FindMassPeak(mz, peaks, tol);
while (isotopics < 10)
{
int matchIndex = FindMassPeak(mz - Proton / charge * (isotopics + 1), peaks, tol);
if (matchIndex > 0)
{
isotopics++;
index = matchIndex;
}
else
{
break;
}
}
if (index > 0)
{
monoPeak = peaks[index];
monoMass = monoPeak.GetMZ();
}
else
{
monoPeak = null;
monoMass = mz;
}
}
// assume the spectrum read sequentially
public double GetMonoMass(ISpectrum spectrum)
{
if (spectrum.GetMSnOrder() == 1)
{
List <IPoint> points = new List <IPoint>();
foreach (IPeak pk in spectrum.GetPeaks())
{
points.Add(new PeakPoint(pk));
}
matcher.setData(points);
return(0);
}
ISpectrumMSn spectrumMSn = spectrum as ISpectrumMSn;
double mz = spectrumMSn.GetParentMZ();
double monoMass = mz;
// search isotopic point on full MS spectrum
int charge = spectrumMSn.GetParentCharge();
int isotopic = 0;
while (isotopic < maxIsotopic)
{
double target = mz - Proton / charge * (isotopic + 1);
if (!matcher.Found(new GeneralPoint(target)))
{
break;
}
isotopic++;
}
// get max intensity peak
if (isotopic == 0)
{
return(monoMass);
}
double isoMZ = mz - Proton / charge * isotopic;
List <IPoint> matched = matcher.Search(new GeneralPoint(isoMZ));
return(matched.OrderBy(x => Math.Abs((x as PeakPoint).MZ - isoMZ)).First().GetValue());
}