public void getPeakChromatogramUsingChromGenTest1() { var targetMZ = 831.48; double toleranceInPPM = 20; Run run = new XCaliburRun2(FileRefs.RawDataMSFiles.OrbitrapStdFile1); var peakImporter = new DeconTools.Backend.Data.PeakImporterFromText(FileRefs.PeakDataFiles.OrbitrapPeakFile_scans5500_6500); peakImporter.ImportPeaks(run.ResultCollection.MSPeakResultList); var chromGen = new ChromatogramGenerator(); run.XYData = chromGen.GenerateChromatogram(run.ResultCollection.MSPeakResultList, run.MinLCScan, run.MaxLCScan, targetMZ, toleranceInPPM, 1); for (var i = 0; i < run.XYData.Xvalues.Length; i++) { run.XYData.Xvalues[i] = run.GetTime(i); } // run.XYData.Display(); var counter = 0; var sb = new StringBuilder(); var sortedList = run.ResultCollection.MSPeakResultList.OrderBy(p => p.MSPeak.XValue); foreach (var peak in sortedList) { counter++; if (peak.MSPeak.XValue > (targetMZ - 0.1) && peak.MSPeak.XValue < (targetMZ + 0.1)) { sb.Append(peak.ChromID); sb.Append("\t"); sb.Append(peak.PeakID); sb.Append("\t"); sb.Append(peak.Scan_num); sb.Append("\t"); sb.Append(peak.MSPeak.XValue); sb.Append("\t"); sb.Append(peak.MSPeak.Height); sb.Append(Environment.NewLine); } } Console.WriteLine(sb.ToString()); }
public void Test01_getRetentionTimesFromOrbitrapData() { Run run = new XCaliburRun2(FileRefs.RawDataMSFiles.OrbitrapStdFile1); var sb = new StringBuilder(); sb.Append("scan\tRT\n"); for (var i = run.MinLCScan; i <= run.MaxLCScan; i++) { var retentionTime = run.GetTime(i); sb.Append(i); sb.Append("\t"); sb.Append(retentionTime.ToString("0.000")); sb.Append(Environment.NewLine); } Console.WriteLine(sb.ToString()); }