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); }