public void TestSinglePeptide2() { string uimfFileLocation = Cheetah; LcImsPeptideSearchParameters parameters = new LcImsPeptideSearchParameters { ChargeStateMax = 5, NetTolerance = 0.2, IsotopicFitScoreThreshold = 0.15, MassToleranceInPpm = 30, NumPointForSmoothing = 9 }; string peptide = "ATVLNYLPK"; double net = 0.3612; PeptideTarget target = new PeptideTarget(1, peptide, net); DriftTimeTarget driftTimeTarget = new DriftTimeTarget("Test Target", 19.62, target, 2); target.DriftTimeTargetList.Add(driftTimeTarget); LcImsPeptideSearchWorkfow lcImsPeptideSearchWorkfow = new LcImsPeptideSearchWorkfow(uimfFileLocation, parameters); ChargeStateCorrelationResult correlationResult = lcImsPeptideSearchWorkfow.RunInformedWorkflow(target); using (ImsTargetResultExporter resultsExporter = new ImsTargetResultExporter("outputSingle.csv")) { if (correlationResult != null) resultsExporter.AppendCorrelationResultToCsv(correlationResult); } }
public void TestRunAllTargets() { string uimfFileLocation = Cheetah; string netAlignmentFileLocation = @""; IInterpolation interpolation = AlignmentImporter.ReadFile(netAlignmentFileLocation); LcImsPeptideSearchParameters parameters = new LcImsPeptideSearchParameters { ChargeStateMax = 5, NetTolerance = 0.03, IsotopicFitScoreThreshold = 0.2, MassToleranceInPpm = 30, NumPointForSmoothing = 9 }; List<PeptideTarget> targetList = MassTagImporter.ImportMassTags("elmer", "MT_Human_Sarcopenia_P789"); Console.WriteLine(DateTime.Now + ": Using " + targetList.Count + " targets."); using (ImsTargetResultExporter allResultsExporter = new ImsTargetResultExporter("outputTestAll.csv")) { using (ImsTargetResultExporter resultsExporter = new ImsTargetResultExporter("outputTest.csv")) { LcImsPeptideSearchWorkfow lcImsPeptideSearchWorkfow = new LcImsPeptideSearchWorkfow(uimfFileLocation, parameters, interpolation); foreach (var imsTarget in targetList) { ChargeStateCorrelationResult correlationResult = lcImsPeptideSearchWorkfow.RunInformedWorkflow(imsTarget); allResultsExporter.AppendResultsOfTargetToCsv(imsTarget); if (correlationResult == null) continue; resultsExporter.AppendCorrelationResultToCsv(correlationResult); } } } }