public override string Build <T>(Spectrum.PeakList <T> pl)
{
return(MyConvert.Format("Cmpd {0}, +MSn({1:0.####}), {2:0.00} min",
pl.GetFirstScanTime().Scan,
pl.PrecursorMZ,
pl.GetFirstScanTime().RetentionTime));
}
public override string Build <T>(Spectrum.PeakList <T> pkl)
{
return(MyConvert.Format("{0}.{1}.{2}.{3}.dta",
pkl.Experimental,
pkl.GetFirstScanTime().Scan,
pkl.GetLastScanTime().Scan,
pkl.PrecursorCharge));
}
protected List <Pair <double, double> > GetOffsetsFromPeakList(Spectrum.PeakList <Spectrum.Peak> pkl)
{
var offsetValues = new List <Pair <double, double> >();
for (int i = 0; i < monitorIons.Length; i++)
{
var peaks = pkl.FindAll(m => m.Charge <= 1 && m.Mz >= monitorIons[i].MinMz && m.Mz <= monitorIons[i].MaxMz);
if (peaks.Count > 0)
{
var mz = (from p in peaks
orderby p.Intensity descending
select p).First();
var offset = PrecursorUtils.mz2ppm(monitorIons[i].Mz, monitorIons[i].Mz - mz.Mz);
offsetValues.Add(new Pair <double, double>(offset, mz.Intensity));
}
}
return(offsetValues);
}
public override string Build <T>(Spectrum.PeakList <T> pkl)
{
return(MyConvert.Format("{0} Spectrum{1} scans: {1}",
pkl.Experimental,
pkl.GetFirstScanTime().Scan));
}
