public void Run()
{
ThermoRawSearchRunSpectrum specRunner = new ThermoRawSearchRunSpectrum();
specRunner.Run(@"C:\Users\iruiz\Downloads\ZC_20171218_H95_R1.raw");
//specRunner.Run(@"C:\Users\rz20\Downloads\ZC_20171218_H95_R1.raw");
ISpectrum spectrum = specRunner.GetSpectrum(7859);
ISpectrumMSn msnSpectrum = specRunner.GetSpectrum(7861) as ISpectrumMSn;
IMonoMassSpectrumRun monoRunner = new BinSearchMonoMassSpectrumRun();
monoRunner.SetMS1Spectrum(spectrum);
monoRunner.Run(msnSpectrum);
Console.WriteLine(monoRunner.GetIsotopic());
//ISpectrumProcessing processor = new GeneralPeakPickingSpectrumProcessing();
////processor.Process(spectrum);
//int charge = 4;
//double Hydrogen = 1.0078;
//int indx = PreciseMatch(1198.48413085938, Find(1198.48413085938, peaks, 10), peaks);
//double ppm = UtilMass.Instance.CalcPPM(peaks[indx].GetMZ(), 1198.48413085938);
//Console.WriteLine(ppm);
//Console.WriteLine(peaks[indx].GetIntensity());
//double mz = peaks[indx].GetMZ();
//Console.WriteLine(peaks[FindMassPeak(mz - Hydrogen/charge, peaks, 5)].GetMZ());
//Console.WriteLine(peaks[FindMassPeak(mz - Hydrogen/charge * 2, peaks, 5)].GetMZ());
//Console.WriteLine(peaks[FindMassPeak(mz - Hydrogen/charge * 3, peaks, 5)].GetMZ());
Console.Read();
}
public override void Run()
{
IDoubleDigestionPeptidesSearchRun pepRunner = new DoubleDigestionFastaSearchRunPeptides();
pepRunner.SetPeptideCreator(new NGlycosylationPeptideCreator(new DoubleDigestionPeptideCreator()));
IPeptideCreatorParameter parameter = new GeneralPeptideCreatorParameter(Proteases.Trypsin, 2, 7);;
pepRunner.AddPeptideParameter(parameter);
//parameter = new GeneralPeptideCreatorParameter(Proteases.GluC, 2, 7);
//pepRunner.AddPeptideParameter(parameter);
List <IPeptide> peptides = pepRunner.Run(@"C:\Users\iruiz\Downloads\Human_ReviewedCanonical_20201Entries_25thJuly_2017.fasta");
IGlycanCreator glyRunner = new BruteForceNGlycanCreator();
List <IGlycan> glycans = glyRunner.Generate();
//IGlycanGenerator glyRunner = new SimpleGlycanGenerator();
//List<IGlycan> glycans = glyRunner.Generate();
ThermoRawSearchRunSpectrum specRunner = new ThermoRawSearchRunSpectrum();
//specRunner.Run(@"C:\Users\iruiz\Downloads\ZC_20171218_H95_R1.raw");
specRunner.Run(@"C:\Users\iruiz\Downloads\1.raw");
//specRunner.Run(@"C:\Users\rz20\Downloads\1.raw");
Console.Write("scan, ");
Console.Write("peptide, ");
Console.Write("glycan, ");
Console.Write("score, ");
Console.Write("mz, ");
Console.WriteLine("charge");
var watch = new System.Diagnostics.Stopwatch();
watch.Start();
IMonoMassSpectrumRun monoRunner = new BinSearchMonoMassSpectrumRun();
double pretol = 20;
IPrecursorMatcher precursorMatcher = new Y1PeptidesFilterPrecursorMatcher(
new GlycoPeptidePrecursorMatcher(peptides, glycans, pretol), peptides);
IGlycoPeptideScoreFactory searchRunner = new DPSearchSpectrumCID();
for (int i = 10621; i < 10628; i++)
//for (int i = 1; i < specRunner.GetLastScan(); i++)
{
ISpectrum spectrum = specRunner.GetSpectrum(i);
if (spectrum.GetMSnOrder() == 1)
{
monoRunner.SetMS1Spectrum(spectrum);
continue;
}
if ((spectrum as ISpectrumMSn).GetActivation() != TypeOfMSActivation.CID)
{
continue;
}
ISpectrumProcessing processor = new GeneralPeakPickingSpectrumProcessing();
processor.Process(spectrum);
monoRunner.Run(spectrum as ISpectrumMSn);
double mass = monoRunner.GetMonoMass();
List <IGlycoPeptide> glycoPeptides = precursorMatcher.Match(spectrum, mass);
searchRunner.Search(spectrum, glycoPeptides);
IGlycoPeptideScoreResultProduct result = searchRunner.GetResult();
result.MaxScore();
result.Report("test.txt");
}
watch.Stop();
Console.WriteLine($"Execution Time: {watch.ElapsedMilliseconds} ms");
Console.Read();
}
