public string GetTargetFile(IIdentifiedSpectrum peptide)
{
var result = MyConvert.Format(@"{0}\{1}_{2}_{3}_{4}.chro.tsv",
GetTargetDirectory(peptide),
peptide.Query.FileScan.Experimental.Replace(" ", "_"),
peptide.Peptide.PureSequence,
Math.Round(peptide.GetTheoreticalMz()),
peptide.Query.FileScan.FirstScan);
return(new FileInfo(result).FullName);
}
private static double GetTheoretialO16Mz(double gapO18O16, IIdentifiedSpectrum mphit)
{
double result = mphit.GetTheoreticalMz();
if (mphit.Modifications.Contains("18O(1)"))
{
result -= gapO18O16 / mphit.Query.Charge;
}
else if (mphit.Modifications.Contains("18O(2)"))
{
result -= (gapO18O16 * 2) / mphit.Query.Charge;
}
return(result);
}
public string GetTargetFile(IIdentifiedSpectrum peptide)
{
var exp = peptide.Query.FileScan.Experimental.Replace(" ", "_");
var targetdir = String.Format(@"{0}\{1}", GetTargetDirectory(), exp);
if (!Directory.Exists(targetdir))
{
Directory.CreateDirectory(targetdir);
}
var result = String.Format(@"{0}\{1}_{2}_{3}.chro.tsv",
targetdir,
peptide.Peptide.PureSequence,
Math.Round(peptide.GetTheoreticalMz()),
peptide.Query.FileScan.FirstScan);
return(new FileInfo(result).FullName);
}
public List <Envelope> Build(IIdentifiedSpectrum mphit)
{
double theoreticalMz = mphit.GetTheoreticalMz();
if (mphit.Modifications.Contains("18O(1)"))
{
theoreticalMz -= gapO18O16 / mphit.Query.Charge;
}
else if (mphit.Modifications.Contains("18O(2)"))
{
theoreticalMz -= (gapO18O16 * 2) / mphit.Query.Charge;
}
List <Envelope> result = new List <Envelope>();
result.Add(new Envelope(theoreticalMz, mphit.Query.Charge, profileLength));
return(result);
}