public void fitterOnRapidDataTest1() { Run run = new XCaliburRun(xcaliburTestfile); ResultCollection results = new ResultCollection(run); run.CurrentScanSet = new ScanSet(6067); Task msGen = new GenericMSGenerator(1154, 1158); msGen.Execute(results); DeconToolsV2.Peaks.clsPeakProcessorParameters detectorParams = new DeconToolsV2.Peaks.clsPeakProcessorParameters(); detectorParams.PeakBackgroundRatio = 0.5; detectorParams.PeakFitType = DeconToolsV2.Peaks.PEAK_FIT_TYPE.QUADRATIC; detectorParams.SignalToNoiseThreshold = 3; detectorParams.ThresholdedData = false; Task peakDetector = new DeconToolsPeakDetector(detectorParams); peakDetector.Execute(results); Task decon = new RapidDeconvolutor(); decon.Execute(results); IsosResult result1 = results.ResultList[0]; double resolution = result1.IsotopicProfile.GetMZofMostAbundantPeak() / result1.IsotopicProfile.GetFWHM(); MercuryDistributionCreator distcreator = new MercuryDistributionCreator(); distcreator.CreateDistribution(result1.IsotopicProfile.MonoIsotopicMass, result1.IsotopicProfile.ChargeState, resolution); distcreator.OffsetDistribution(result1.IsotopicProfile); XYData theorXYData = distcreator.Data; StringBuilder sb = new StringBuilder(); TestUtilities.GetXYValuesToStringBuilder(sb, theorXYData.Xvalues, theorXYData.Yvalues); Console.WriteLine(sb.ToString()); AreaFitter areafitter = new AreaFitter(theorXYData, run.XYData, 10); double fitval = areafitter.getFit(); Console.WriteLine(result1.IsotopicProfile.Score + "\t" + fitval); Console.WriteLine((result1.IsotopicProfile.Score - fitval) / result1.IsotopicProfile.Score * 100); Assert.AreEqual(0.021245316579128, (decimal)fitval); }
public void examineIMFFile_Scan233MZ630() { Run run = new IMFRun(imfFilepath); run.MSParameters = new DeconTools.Backend.Parameters.MSParameters(); run.CurrentScanSet = new ScanSet(233, 229, 237); run.MSParameters.MinMZ = 100; run.MSParameters.MaxMZ = 631.5; int numPeaks = 0; for (double n = 629; n < 630; n = n + 0.01) { ResultCollection rc = new ResultCollection(run); Task msGen = new GenericMSGenerator(n, run.MSParameters.MaxMZ); msGen.Execute(rc); DeconToolsV2.Peaks.clsPeakProcessorParameters detectorParams = new DeconToolsV2.Peaks.clsPeakProcessorParameters(); detectorParams.PeakBackgroundRatio = 3; detectorParams.PeakFitType = DeconToolsV2.Peaks.PEAK_FIT_TYPE.QUADRATIC; detectorParams.SignalToNoiseThreshold = 3; detectorParams.ThresholdedData = false; Task zeroFiller = new DeconToolsZeroFiller(3); //zeroFiller.Execute(rc); Task peakDetector = new DeconToolsPeakDetector(detectorParams); peakDetector.Execute(rc); Task decon = new RapidDeconvolutor(); decon.Execute(rc); StringBuilder sb = new StringBuilder(); for (int i = 0; i < rc.ResultList.Count; i++) { IsosResult result = rc.ResultList[i]; if (result.IsotopicProfile.Peaklist[0].XValue > 629 && result.IsotopicProfile.Peaklist[0].XValue < 631) { sb.Append(n.ToString("0.00")); sb.Append("\t"); sb.Append(result.IsotopicProfile.Peaklist[0].XValue.ToString("0.00")); sb.Append("\t"); sb.Append(result.IsotopicProfile.Score.ToString("0.00")); sb.Append("\t"); sb.Append(result.Run.PeakList.Count); sb.Append("\t"); sb.Append(result.Run.XYData.Xvalues.Length); sb.Append("\n"); } } Console.Write(sb.ToString()); } }
public void MSGeneratoronTextFileTest2() { Run run = new MSScanFromTextFileRun(textFile1); Task msgen = new GenericMSGenerator(); msgen.Execute(run.ResultCollection); Assert.AreEqual(19716, run.XYData.Xvalues.Length); }
public void MSGeneratorOnAgilentDFileTest1() { Run run = new AgilentD_Run(agilentDTestFile); run.CurrentScanSet = new ScanSet(25); Task msGen = new GenericMSGenerator(); msGen.Execute(run.ResultCollection); }
public void test1() { Run run = new MSScanFromTextFileRun(imfMSScanTextfile); ResultCollection resultcollection = new ResultCollection(run); Task msgen = new GenericMSGenerator(); msgen.Execute(resultcollection); DeconToolsV2.Peaks.clsPeakProcessorParameters detectorParams = new DeconToolsV2.Peaks.clsPeakProcessorParameters(); detectorParams.PeakBackgroundRatio = 3; detectorParams.PeakFitType = DeconToolsV2.Peaks.PEAK_FIT_TYPE.QUADRATIC; detectorParams.SignalToNoiseThreshold = 3; detectorParams.ThresholdedData = false; Task peakdetector = new DeconToolsPeakDetector(detectorParams); peakdetector.Execute(resultcollection); Task rapidDecon = new RapidDeconvolutor(); rapidDecon.Execute(resultcollection); int counter = 0; foreach (StandardIsosResult result in resultcollection.ResultList) { IsotopicProfile profile = result.IsotopicProfile; Console.Write("------------ profile" + counter + "; Charge state = " + profile.ChargeState + "; Score= " + profile.Score.ToString("0.00") + " ----------------\n"); int peakcounter = 0; Console.Write("idx" + "\t" + "mz" + "\t" + "intensity" + "\t" + "SN" + "\t" + "FWHM" + "\n"); foreach (MSPeak peak in profile.Peaklist) { Console.Write(peakcounter + "\t" + peak.XValue + "\t" + peak.Height + "\t" + peak.SN + "\t" + peak.Width + "\n"); peakcounter++; } counter++; } Assert.AreEqual(9, resultcollection.ResultList.Count); Assert.AreEqual(582.820684517665, Convert.ToDecimal(resultcollection.ResultList[0].IsotopicProfile.Peaklist[0].XValue)); Assert.AreEqual(2984.0, resultcollection.ResultList[0].IsotopicProfile.Peaklist[0].Height); Assert.AreEqual(0.05905123, (decimal)resultcollection.ResultList[0].IsotopicProfile.Peaklist[0].Width); Assert.AreEqual(157.0526, (decimal)resultcollection.ResultList[0].IsotopicProfile.Peaklist[0].SN); Assert.AreEqual(4593, resultcollection.ResultList[0].IsotopicProfile.GetAbundance()); Assert.AreEqual(1, resultcollection.ResultList[8].IsotopicProfile.GetNumOfIsotopesInProfile()); Assert.AreEqual(2488.07303881522, Convert.ToDecimal(resultcollection.ResultList[8].IsotopicProfile.AverageMass)); Assert.AreEqual(3, resultcollection.ResultList[8].IsotopicProfile.ChargeState); Assert.AreEqual(18802, Convert.ToDecimal(resultcollection.ResultList[8].IsotopicProfile.IntensityAggregate)); Assert.AreEqual(2486.09777364184, Convert.ToDecimal(resultcollection.ResultList[8].IsotopicProfile.MonoIsotopicMass)); }
public void ExportMultipleScansTest1() { Run run = new IMFRun(imfFilepath); ScanSetCollection scanSetCollection = new ScanSetCollection(); scanSetCollection.ScanSetList.Add(new ScanSet(232)); scanSetCollection.ScanSetList.Add(new ScanSet(233)); scanSetCollection.ScanSetList.Add(new ScanSet(234)); ResultCollection results = new ResultCollection(run); foreach (ScanSet scanset in scanSetCollection.ScanSetList) { run.CurrentScanSet = scanset; Task msGen = new GenericMSGenerator(); msGen.Execute(results); DeconToolsV2.Peaks.clsPeakProcessorParameters detectorParams = new DeconToolsV2.Peaks.clsPeakProcessorParameters(); detectorParams.PeakBackgroundRatio = 3; detectorParams.PeakFitType = DeconToolsV2.Peaks.PEAK_FIT_TYPE.QUADRATIC; detectorParams.SignalToNoiseThreshold = 3; detectorParams.ThresholdedData = false; Task peakDetector = new DeconToolsPeakDetector(detectorParams); peakDetector.Execute(results); Task decon = new RapidDeconvolutor(); decon.Execute(results); Task scanResultUpdater = new ScanResultUpdater(); scanResultUpdater.Execute(results); } Assert.AreEqual(3, results.ScanResultList.Count); Assert.AreEqual(92, results.ScanResultList[0].NumPeaks); Assert.AreEqual(82, results.ScanResultList[1].NumPeaks); Assert.AreEqual(72, results.ScanResultList[2].NumPeaks); Assert.AreEqual(11, results.ScanResultList[0].NumIsotopicProfiles); Assert.AreEqual(9, results.ScanResultList[1].NumIsotopicProfiles); Assert.AreEqual(9, results.ScanResultList[2].NumIsotopicProfiles); Assert.AreEqual(830.045752112968, (Decimal)results.ScanResultList[0].BasePeak.XValue); Assert.AreEqual(10438, results.ScanResultList[0].BasePeak.Height); Assert.AreEqual(0.09454554, (Decimal)results.ScanResultList[0].BasePeak.Width); Assert.AreEqual(434.9167, (Decimal)results.ScanResultList[0].BasePeak.SN); Exporter <ResultCollection> exporter = new BasicScansExporter(scansExporterTest1output); exporter.Export(results); }
public void MSGeneratorOnTextfileTest1() { Run run = new MSScanFromTextFileRun(imfMSScanTextfile, Globals.XYDataFileType.Textfile); ResultCollection resultcollection = new ResultCollection(run); Task msgen = new GenericMSGenerator(); msgen.Execute(resultcollection); Assert.AreEqual(2596, resultcollection.Run.XYData.Xvalues.Length); }
public void examineRAWFile_Scan6757() { Run run = new XCaliburRun(xcaliburTestfile); run.MSParameters = new DeconTools.Backend.Parameters.MSParameters(); run.CurrentScanSet = new ScanSet(6757); run.MSParameters.MinMZ = 0; run.MSParameters.MaxMZ = 10000; ResultCollection rc = new ResultCollection(run); Task msGen = new GenericMSGenerator(run.MSParameters.MinMZ, run.MSParameters.MaxMZ); msGen.Execute(rc); DeconToolsV2.Peaks.clsPeakProcessorParameters detectorParams = new DeconToolsV2.Peaks.clsPeakProcessorParameters(); detectorParams.PeakBackgroundRatio = 3; detectorParams.PeakFitType = DeconToolsV2.Peaks.PEAK_FIT_TYPE.QUADRATIC; detectorParams.SignalToNoiseThreshold = 3; detectorParams.ThresholdedData = false; Task zeroFiller = new DeconToolsZeroFiller(3); //zeroFiller.Execute(rc); Task peakDetector = new DeconToolsPeakDetector(detectorParams); peakDetector.Execute(rc); Task decon = new RapidDeconvolutor(); decon.Execute(rc); StringBuilder sb = new StringBuilder(); for (int i = 0; i < rc.ResultList.Count; i++) { IsosResult result = rc.ResultList[i]; if (result.IsotopicProfile.Peaklist[0].XValue > 0 && result.IsotopicProfile.Peaklist[0].XValue < 10000) { sb.Append(result.IsotopicProfile.Peaklist[0].XValue.ToString("0.00")); sb.Append("\t"); sb.Append(result.IsotopicProfile.Score.ToString("0.00")); sb.Append("\t"); sb.Append(result.IsotopicProfile.Peaklist[0].SN.ToString("0.0")); sb.Append("\t"); sb.Append(result.Run.PeakList.Count); sb.Append("\t"); sb.Append(result.Run.XYData.Xvalues.Length); sb.Append("\n"); } } Console.Write(sb.ToString()); }
public void fitterOnHornDataTest2() { Run run = new XCaliburRun2(xcaliburTestfile); var results = new ResultCollection(run); run.CurrentScanSet = new ScanSet(6005); var isTicRequested = false; Task msGen = new GenericMSGenerator(579, 582, isTicRequested); msGen.Execute(results); Task peakDetector = new DeconToolsPeakDetectorV2(0.5, 3, Globals.PeakFitType.QUADRATIC, false); peakDetector.Execute(results); Task decon = new HornDeconvolutor(); decon.Execute(results); var result1 = results.ResultList[1]; var resolution = result1.IsotopicProfile.GetMZofMostAbundantPeak() / result1.IsotopicProfile.GetFWHM(); var distcreator = new MercuryDistributionCreator(); distcreator.CreateDistribution(result1.IsotopicProfile.MonoIsotopicMass, result1.IsotopicProfile.ChargeState, resolution); var sb = new StringBuilder(); var theorXYData = distcreator.Data; //TestUtilities.GetXYValuesToStringBuilder(sb, theorXYData.Xvalues, theorXYData.Yvalues); distcreator.OffsetDistribution(result1.IsotopicProfile); TestUtilities.GetXYValuesToStringBuilder(sb, theorXYData.Xvalues, theorXYData.Yvalues); //Console.WriteLine(sb.ToString()); var areafitter = new AreaFitter(); var fitval = areafitter.GetFit(theorXYData, run.XYData, 10); Console.WriteLine(result1.IsotopicProfile.Score + "\t" + fitval); Console.WriteLine((result1.IsotopicProfile.Score - fitval) / result1.IsotopicProfile.Score * 100); Assert.AreEqual(0.0763818319332606m, (decimal)fitval); }
public void fitterOnHornDataTest1() { Run run = new XCaliburRun2(xcaliburTestfile); var results = new ResultCollection(run); run.CurrentScanSet = new ScanSet(6067); var isTicRequested = false; Task msGen = new GenericMSGenerator(1154, 1158, isTicRequested); msGen.Execute(results); Task peakDetector = new DeconToolsPeakDetectorV2(0.5, 3, Globals.PeakFitType.QUADRATIC, false); peakDetector.Execute(results); var deconParameters = new DeconToolsParameters(); deconParameters.ThrashParameters.MinMSFeatureToBackgroundRatio = 2; // PeptideMinBackgroundRatio Task decon = new HornDeconvolutor(deconParameters); decon.Execute(results); var result1 = results.ResultList[0]; var distcreator = new MercuryDistributionCreator(); var resolution = result1.IsotopicProfile.GetMZofMostAbundantPeak() / result1.IsotopicProfile.GetFWHM(); distcreator.CreateDistribution(result1.IsotopicProfile.MonoIsotopicMass, result1.IsotopicProfile.ChargeState, resolution); distcreator.OffsetDistribution(result1.IsotopicProfile); var theorXYData = distcreator.Data; //StringBuilder sb = new StringBuilder(); //TestUtilities.GetXYValuesToStringBuilder(sb, theorXYData.Xvalues, theorXYData.Yvalues); //Console.WriteLine(sb.ToString()); var areafitter = new AreaFitter(); var fitval = areafitter.GetFit(theorXYData, run.XYData, 10); Console.WriteLine(result1.IsotopicProfile.Score + "\t" + fitval); Console.WriteLine((result1.IsotopicProfile.Score - fitval) / result1.IsotopicProfile.Score); Assert.AreEqual(0.0207350903681061m, (decimal)fitval); //TODO: fix this test... i'm getting 0.0207350903681061m }
public void outputToText_xcaliburData_Test1() { string testFile = xcalibur_text_IsosResultOutputFile1; List <Run> runcoll = new List <Run>(); Run run = new XCaliburRun(xcaliburFile1); runcoll.Add(run); ScanSetCollectionCreator sscc = new ScanSetCollectionCreator(run, 6000, 6020, 1, 1, false); sscc.Create(); Task msgen = new GenericMSGenerator(); Task peakDetector = new DeconToolsPeakDetector(); Task decon = new HornDeconvolutor(); Task flagger = new ResultValidatorTask(); Task isosExporter = new DeconTools.Backend.ProcessingTasks.ResultExporters.IsosResultExporters.BasicIsosResultTextFileExporter(testFile); Task peakExporter = new DeconTools.Backend.ProcessingTasks.PeakListExporters.PeakListSQLiteExporter(100000, peakExporter1); Stopwatch sw; foreach (ScanSet scan in run.ScanSetCollection.ScanSetList) { run.CurrentScanSet = scan; msgen.Execute(run.ResultCollection); peakDetector.Execute(run.ResultCollection); decon.Execute(run.ResultCollection); flagger.Execute(run.ResultCollection); sw = new Stopwatch(); sw.Start(); isosExporter.Execute(run.ResultCollection); sw.Stop(); if (sw.ElapsedMilliseconds > 10) { Console.WriteLine("Exporter execution time = \t" + sw.ElapsedMilliseconds); } peakExporter.Execute(run.ResultCollection); } Assert.AreEqual(true, File.Exists(testFile)); FileInfo fi = new FileInfo(testFile); //Assert.AreEqual(25881, fi.Length); Console.Write(fi.Length); }
public void MSGeneratorOnIMFFileTest2() { Run run = new IMFRun(imfFilepath); run.CurrentScanSet = new ScanSet(233, 229, 237); Task msgen = new GenericMSGenerator(); msgen.Execute(run.ResultCollection); Assert.AreEqual(9917, run.XYData.Xvalues.Length); Assert.AreEqual(1, run.GetMSLevel(run.CurrentScanSet.PrimaryScanNumber)); }
public void DeconToolsPeakDetectionTest1() { Run run = new MSScanFromTextFileRun(imfMSScanTextfile); ResultCollection resultcollection = new ResultCollection(run); Task msgen = new GenericMSGenerator(); msgen.Execute(resultcollection); DeconToolsV2.Peaks.clsPeakProcessorParameters detectorParams = new DeconToolsV2.Peaks.clsPeakProcessorParameters(); detectorParams.PeakBackgroundRatio = 3; detectorParams.PeakFitType = DeconToolsV2.Peaks.PEAK_FIT_TYPE.QUADRATIC; detectorParams.SignalToNoiseThreshold = 3; detectorParams.ThresholdedData = false; Task peakdetector = new DeconToolsPeakDetector(detectorParams); peakdetector.Execute(resultcollection); Assert.AreEqual(82, resultcollection.Run.PeakList.Count); Assert.AreEqual(167.243318707619, Convert.ToDecimal(resultcollection.Run.CurrentScanSet.BackgroundIntensity)); detectorParams.PeakBackgroundRatio = 2; peakdetector = new DeconToolsPeakDetector(detectorParams); peakdetector.Execute(resultcollection); Assert.AreEqual(154, resultcollection.Run.PeakList.Count); Assert.AreEqual(167.243318707619, Convert.ToDecimal(resultcollection.Run.CurrentScanSet.BackgroundIntensity)); detectorParams.PeakBackgroundRatio = 2; detectorParams.SignalToNoiseThreshold = 1; peakdetector = new DeconToolsPeakDetector(detectorParams); peakdetector.Execute(resultcollection); Assert.AreEqual(156, resultcollection.Run.PeakList.Count); Assert.AreEqual(167.243318707619, Convert.ToDecimal(resultcollection.Run.CurrentScanSet.BackgroundIntensity)); detectorParams.PeakBackgroundRatio = 3; detectorParams.SignalToNoiseThreshold = 3; detectorParams.ThresholdedData = true; peakdetector = new DeconToolsPeakDetector(detectorParams); peakdetector.Execute(resultcollection); Task scanresultUpdater = new ScanResultUpdater(); scanresultUpdater.Execute(resultcollection); Assert.AreEqual(82, resultcollection.Run.PeakList.Count); Assert.AreEqual(1, resultcollection.ScanResultList.Count); Assert.AreEqual(82, resultcollection.ScanResultList[0].NumPeaks); Assert.AreEqual(167.243318707619, Convert.ToDecimal(resultcollection.Run.CurrentScanSet.BackgroundIntensity)); }
public void outputToText_xcaliburData_Test1() { List <Run> runcoll = new List <Run>(); Run run = new XCaliburRun(xcaliburFile1); runcoll.Add(run); ScanSetCollectionCreator sscc = new ScanSetCollectionCreator(run, 6000, 6100, 1, 1); sscc.Create(); Task msgen = new GenericMSGenerator(); Task peakDetector = new DeconToolsPeakDetector(); Task decon = new RapidDeconvolutor(); Task textScanResultExporter = new DeconTools.Backend.ProcessingTasks.ResultExporters.ScanResultExporters.BasicScanResult_TextFileExporter(xcalibur_text_ScanResultOutputFile1); Task scanResultUpdater = new ScanResultUpdater(); Stopwatch sw; foreach (ScanSet scan in run.ScanSetCollection.ScanSetList) { run.CurrentScanSet = scan; msgen.Execute(run.ResultCollection); peakDetector.Execute(run.ResultCollection); decon.Execute(run.ResultCollection); scanResultUpdater.Execute(run.ResultCollection); sw = new Stopwatch(); sw.Start(); textScanResultExporter.Execute(run.ResultCollection); sw.Stop(); if (sw.ElapsedMilliseconds > 10) { Console.WriteLine("Exporter execution time = \t" + sw.ElapsedMilliseconds); } } //TaskCollection taskColl=new TaskCollection(); //taskColl.TaskList.Add(msgen); //taskColl.TaskList.Add(peakDetector); //taskColl.TaskList.Add(decon); //taskColl.TaskList.Add(sqliteExporter); //TaskController controller = new BasicTaskController(taskColl); //controller.Execute(runcoll); }
public void MSGeneratorOnXCaliburFileTest1() { Run run = new XCaliburRun(xcaliburTestfile); run.CurrentScanSet = new ScanSet(6067); ResultCollection resultcollection = new ResultCollection(run); Task msgen = new GenericMSGenerator(); msgen.Execute(resultcollection); Assert.AreEqual(27053, run.XYData.Xvalues.Length); Assert.AreEqual(1, run.GetMSLevel(run.CurrentScanSet.PrimaryScanNumber)); Assert.AreEqual(3558996224, (long)run.CurrentScanSet.TICValue); }
public void examineEffectOfIntensityCutoffOnRapidTest1() { Project project = Project.getInstance(); project.Parameters.OldDecon2LSParameters = new OldDecon2LSParameters(); Run run = new XCaliburRun(xcaliburTestfile, 6000, 7000); project.RunCollection.Add(run); ScanSetCollectionCreator scansetCreator = new ScanSetCollectionCreator(run, run.MinScan, run.MaxScan, 1, 1); scansetCreator.Create(); ResultCollection results = new ResultCollection(run); foreach (ScanSet scanset in run.ScanSetCollection.ScanSetList) { run.CurrentScanSet = scanset; Task msgen = new GenericMSGenerator(); msgen.Execute(results); DeconToolsV2.Peaks.clsPeakProcessorParameters detectorParams = new DeconToolsV2.Peaks.clsPeakProcessorParameters(); detectorParams.PeakBackgroundRatio = 3; detectorParams.PeakFitType = DeconToolsV2.Peaks.PEAK_FIT_TYPE.QUADRATIC; detectorParams.SignalToNoiseThreshold = 3; detectorParams.ThresholdedData = false; Task peakDetector = new DeconToolsPeakDetector(detectorParams); peakDetector.Execute(results); for (int i = 1; i < 6; i++) { results.ResultList.Clear(); Task rapidDecon = new RapidDeconvolutor(i, DeconTools.Backend.ProcessingTasks.IDeconvolutor.DeconResultComboMode.simplyAddIt); rapidDecon.Execute(results); //Console.WriteLine(scanset.PrimaryScanNumber + "\t" + i + "\t" + // results.ResultList.Count + "\t" + results.Run.CurrentScanSet.BackgroundIntensity); } } }
public void outputToSqlite_xcaliburData_Test1() { List <Run> runcoll = new List <Run>(); Run run = new XCaliburRun(xcaliburFile1); runcoll.Add(run); ScanSetCollectionCreator sscc = new ScanSetCollectionCreator(run, 6000, 6100, 1, 1, false); sscc.Create(); Task msgen = new GenericMSGenerator(); Task peakDetector = new DeconToolsPeakDetector(); Task decon = new RapidDeconvolutor(); Task sqliteScanResultExporter = new DeconTools.Backend.ProcessingTasks.ResultExporters.ScanResultExporters.BasicScanResult_SqliteExporter(xcalibur_sqlite_ScanResultOutputFile1); Task peakExporter = new DeconTools.Backend.ProcessingTasks.PeakListExporters.PeakListSQLiteExporter(100000, peakExporter1); Task scanResultUpdater = new ScanResultUpdater(); Stopwatch sw; foreach (ScanSet scan in run.ScanSetCollection.ScanSetList) { run.CurrentScanSet = scan; msgen.Execute(run.ResultCollection); peakDetector.Execute(run.ResultCollection); decon.Execute(run.ResultCollection); scanResultUpdater.Execute(run.ResultCollection); sw = new Stopwatch(); sw.Start(); sqliteScanResultExporter.Execute(run.ResultCollection); sw.Stop(); if (sw.ElapsedMilliseconds > 10) { Console.WriteLine("SqliteExporter execution time = \t" + sw.ElapsedMilliseconds); } peakExporter.Execute(run.ResultCollection); } }
public void exportToSqliteTest1() { if (File.Exists(sqliteOutfileName)) { File.Delete(sqliteOutfileName); } Run run = new XCaliburRun(xcaliburTestfile); ScanSetCollectionCreator scansetCreator = new ScanSetCollectionCreator(run, 6000, 6020, 1, 1, false); scansetCreator.Create(); Task msgen = new GenericMSGenerator(); Task peakDetector = new DeconToolsPeakDetector(); ((DeconToolsPeakDetector)peakDetector).StorePeakData = true; Task exporter = new PeakListSQLiteExporter(1000000, sqliteOutfileName); //trigger of 1E5 = 310 sec (memory = 150 MB); trigger of 1E6 = 231 Sec (memory = 250 MB); foreach (ScanSet scan in run.ScanSetCollection.ScanSetList) { run.CurrentScanSet = scan; msgen.Execute(run.ResultCollection); peakDetector.Execute(run.ResultCollection); Stopwatch sw = new Stopwatch(); sw.Start(); exporter.Execute(run.ResultCollection); sw.Stop(); if (sw.ElapsedMilliseconds > 5) { Console.WriteLine("PeakListExporter execution time = " + sw.ElapsedMilliseconds); } } exporter.Cleanup(); Assert.AreEqual(true, File.Exists(sqliteOutfileName)); FileInfo fi = new FileInfo(sqliteOutfileName); Assert.AreEqual(81920, fi.Length); Console.Write(fi.Length); }
public void FindMSPeaksTest1() { ParameterLoader loader = new ParameterLoader(); loader.LoadParametersFromFile(parameterFilename); Run run = new IMFRun(imfFilepath); run.CurrentScanSet = new ScanSet(1, 1, 100000); ResultCollection resultcollection = new ResultCollection(run); Task msgen = new GenericMSGenerator(); msgen.Execute(resultcollection); DeconToolsPeakDetector peakfinder = new DeconToolsPeakDetector(loader.PeakParameters); peakfinder.Execute(resultcollection); StringBuilder sb = new StringBuilder(); for (int i = 0; i < resultcollection.Run.PeakList.Count; i++) { MSPeak mspeak = (MSPeak)resultcollection.Run.PeakList[i]; sb.Append(resultcollection.Run.PeakList[i].XValue); sb.Append("\t"); sb.Append(resultcollection.Run.PeakList[i].Height); sb.Append("\t"); sb.Append(mspeak.SN); sb.Append("\t"); sb.Append(resultcollection.Run.PeakList[i].Width); sb.Append("\t"); sb.Append(Environment.NewLine); } Console.Write(sb.ToString()); Assert.AreEqual(2438, resultcollection.Run.PeakList.Count); Assert.AreEqual(547.316411323136, Convert.ToDecimal(resultcollection.Run.PeakList[982].XValue)); Assert.AreEqual(100385, resultcollection.Run.PeakList[982].Height); }
public void outputToText_xcaliburData_Test2() { string testFile = xcalibur_text_IsosResultOutputFile1; List <Run> runcoll = new List <Run>(); Run run = new XCaliburRun(xcaliburFile1); runcoll.Add(run); ScanSetCollectionCreator sscc = new ScanSetCollectionCreator(run, 6000, 6020, 1, 1, false); sscc.Create(); Task msgen = new GenericMSGenerator(); Task peakDetector = new DeconToolsPeakDetector(); Task decon = new HornDeconvolutor(); Task flagger = new ResultValidatorTask(); BasicIsosResultTextFileExporter isosExporter = new BasicIsosResultTextFileExporter(testFile); Stopwatch sw; foreach (ScanSet scan in run.ScanSetCollection.ScanSetList) { run.CurrentScanSet = scan; msgen.Execute(run.ResultCollection); peakDetector.Execute(run.ResultCollection); decon.Execute(run.ResultCollection); flagger.Execute(run.ResultCollection); } isosExporter.ExportIsosResults(run.ResultCollection.ResultList); Assert.AreEqual(true, File.Exists(testFile)); FileInfo fi = new FileInfo(testFile); //Assert.AreEqual(25881, fi.Length); Console.Write(fi.Length); }
public void deconvoluteIMFDataTest1() { Run run = new IMFRun(imfFilepath); run.MSParameters = new DeconTools.Backend.Parameters.MSParameters(); run.CurrentScanSet = new ScanSet(233); ResultCollection results = new ResultCollection(run); Task msGen = new GenericMSGenerator(); msGen.Execute(results); DeconToolsV2.Peaks.clsPeakProcessorParameters detectorParams = new DeconToolsV2.Peaks.clsPeakProcessorParameters(); detectorParams.PeakBackgroundRatio = 3; detectorParams.PeakFitType = DeconToolsV2.Peaks.PEAK_FIT_TYPE.QUADRATIC; detectorParams.SignalToNoiseThreshold = 3; detectorParams.ThresholdedData = false; Task peakdetector = new DeconToolsPeakDetector(detectorParams); peakdetector.Execute(results); Task rapid = new RapidDeconvolutor(); rapid.Execute(results); Assert.AreEqual(9, results.ResultList.Count); Assert.AreEqual(582.820684517665, Convert.ToDecimal(results.ResultList[0].IsotopicProfile.Peaklist[0].XValue)); Assert.AreEqual(2984.0, results.ResultList[0].IsotopicProfile.Peaklist[0].Height); Assert.AreEqual(0.05905123, (decimal)results.ResultList[0].IsotopicProfile.Peaklist[0].Width); Assert.AreEqual(157.0526, (decimal)results.ResultList[0].IsotopicProfile.Peaklist[0].SN); Assert.AreEqual(4593, results.ResultList[0].IsotopicProfile.GetAbundance()); Assert.AreEqual(1, results.ResultList[8].IsotopicProfile.GetNumOfIsotopesInProfile()); Assert.AreEqual(2488.07303881522, Convert.ToDecimal(results.ResultList[8].IsotopicProfile.AverageMass)); Assert.AreEqual(3, results.ResultList[8].IsotopicProfile.ChargeState); Assert.AreEqual(18802, Convert.ToDecimal(results.ResultList[8].IsotopicProfile.IntensityAggregate)); Assert.AreEqual(2486.09777364184, Convert.ToDecimal(results.ResultList[8].IsotopicProfile.MonoIsotopicMass)); Assert.AreEqual(829.711934128853, Convert.ToDecimal(results.ResultList[8].IsotopicProfile.MonoPeakMZ)); }
public void updateScanResultsOnXCaliburFileTest1() { Run run = new XCaliburRun(xcaliburTestfile, 6000, 7000); ScanSetCollection scansetCollection = new ScanSetCollection(); for (int i = 6000; i < 6015; i++) { scansetCollection.ScanSetList.Add(new ScanSet(i)); } ResultCollection results = new ResultCollection(run); foreach (ScanSet scanset in scansetCollection.ScanSetList) { run.CurrentScanSet = scanset; Task msgen = new GenericMSGenerator(0, 2000); msgen.Execute(results); Task peakDetector = new DeconToolsPeakDetector(); peakDetector.Execute(results); Task rapid = new RapidDeconvolutor(); rapid.Execute(results); Task scanResultUpdater = new ScanResultUpdater(); scanResultUpdater.Execute(results); } Assert.AreEqual(2, results.ScanResultList.Count); Assert.AreEqual(1, results.ScanResultList[0].SpectrumType); Assert.AreEqual(481.274105402604, (decimal)results.ScanResultList[0].BasePeak.XValue); Assert.AreEqual(353, results.ScanResultList[0].NumIsotopicProfiles); Assert.AreEqual(2052, results.ScanResultList[0].NumPeaks); //Assert.AreEqual(2132, results.ScanResultList[0].NumPeaks); Assert.AreEqual(32.6941466666667, (decimal)results.ScanResultList[0].ScanTime); Assert.AreEqual(6005, results.ScanResultList[0].ScanSet.PrimaryScanNumber); Assert.AreEqual(362, results.ScanResultList[1].NumIsotopicProfiles); //Assert.AreEqual(370, results.ScanResultList[1].NumIsotopicProfiles); Assert.AreEqual(715, results.ResultList.Count); }
public void test1() { Run run = new XCaliburRun(xcaliburTestfile); Task msgen = new GenericMSGenerator(); Task peakDetector = new DeconToolsPeakDetector(); run.CurrentScanSet = new ScanSet(6005); msgen.Execute(run.ResultCollection); peakDetector.Execute(run.ResultCollection); MSPeak testPeak = (MSPeak)run.PeakList[500]; PattersonChargeStateCalculator chargeCalc = new PattersonChargeStateCalculator(); short chargeState = chargeCalc.GetChargeState(run.XYData, run.PeakList, testPeak); Console.WriteLine(testPeak.XValue + "; Charge = " + chargeState); }
public void exportToTextFileTest2() { if (File.Exists(outputFilename2)) { File.Delete(outputFilename2); } Run run = new XCaliburRun(xcaliburTestfile); ScanSetCollectionCreator scansetCreator = new ScanSetCollectionCreator(run, 6000, 7000, 1, 1, false); scansetCreator.Create(); Task msgen = new GenericMSGenerator(); Task peakDetector = new DeconToolsPeakDetector(); ((DeconToolsPeakDetector)peakDetector).StorePeakData = true; Task exporter = new DeconTools.Backend.ProcessingTasks.PeakListExporters.PeakListTextExporter(run.MSFileType, 1000000, outputFilename2); //trigger of 1E5 = 310 sec (memory = 150 MB); trigger of 1E6 = 231 Sec (memory = 250 MB); foreach (ScanSet scan in run.ScanSetCollection.ScanSetList) { run.CurrentScanSet = scan; msgen.Execute(run.ResultCollection); peakDetector.Execute(run.ResultCollection); Stopwatch sw = new Stopwatch(); sw.Start(); exporter.Execute(run.ResultCollection); sw.Stop(); if (sw.ElapsedMilliseconds > 5) { Console.WriteLine("PeakListExporter execution time = " + sw.ElapsedMilliseconds); } } exporter.Cleanup(); Assert.AreEqual(true, File.Exists(outputFilename2)); }
public void MSGeneratorOnXCaliburFileTest2() { Run run = new XCaliburRun(xcaliburTestfile, 6000, 7000); ScanSetCollection scansetCollection = new ScanSetCollection(); for (int i = 6000; i < 6015; i++) { scansetCollection.ScanSetList.Add(new ScanSet(i)); } ResultCollection results = new ResultCollection(run); foreach (ScanSet scanset in scansetCollection.ScanSetList) { run.CurrentScanSet = scanset; Task msgen = new GenericMSGenerator(); msgen.Execute(results); } Assert.AreEqual(0, results.ScanResultList.Count); //Scan results are now created by the ScanResultUpdaterTask }
public List <IsosResult> CreateThrashIsosResults1() { Run run = new XCaliburRun2(xcaliburTestfile); run.ScanSetCollection.Create(run, 6000, 6020, 1, 1); Task msgen = new GenericMSGenerator(); Task peakDet = new DeconToolsPeakDetectorV2(); Task decon = new HornDeconvolutor(); foreach (var scanset in run.ScanSetCollection.ScanSetList) { run.CurrentScanSet = scanset; msgen.Execute(run.ResultCollection); peakDet.Execute(run.ResultCollection); decon.Execute(run.ResultCollection); } return(run.ResultCollection.ResultList); }
public void smootherTest1() { Run run = new MSScanFromTextFileRun(FileRefs.RawDataMSFiles.TextFileMS_std1); Task msgen = new GenericMSGenerator(); msgen.Execute(run.ResultCollection); var peakdetector = new DeconToolsPeakDetectorV2(3, 3, Globals.PeakFitType.QUADRATIC, true); peakdetector.Execute(run.ResultCollection); Assert.AreEqual(84, run.PeakList.Count); Task smoother = new SavitzkyGolaySmoother(7, 2, false); smoother.Execute(run.ResultCollection); peakdetector.Execute(run.ResultCollection); Assert.AreEqual(46, run.PeakList.Count); }
public void test2() { Run run = new XCaliburRun(xcaliburTestfile); run.CurrentScanSet = new ScanSet(6005); Task msGen = new GenericMSGenerator(438, 500); msGen.Execute(run.ResultCollection); Task peakdetector = new DeconToolsPeakDetector(); peakdetector.Execute(run.ResultCollection); Console.WriteLine("Peaks detected = " + run.PeakList.Count); TomN14N15Analyzer analyzer = new TomN14N15Analyzer(); analyzer.ExtractN14N15Values(run.ResultCollection); Console.WriteLine("Peaks detected = " + run.PeakList.Count); }
public static Run CreatePeakDataFromStandardOrbitrapData() { Run run = new XCaliburRun2(FileRefs.RawDataMSFiles.OrbitrapStdFile1); run.ScanSetCollection.Create(run, 6000, 6050, 1, 1, false); Task msgen = new GenericMSGenerator(); var peakDetector = new DeconToolsPeakDetectorV2(); peakDetector.PeaksAreStored = true; Task decon = new ThrashDeconvolutorV2(); Task msScanInfoCreator = new ScanResultUpdater(); Task flagger = new ResultValidatorTask(); foreach (var scan in run.ScanSetCollection.ScanSetList) { run.CurrentScanSet = scan; msgen.Execute(run.ResultCollection); peakDetector.Execute(run.ResultCollection); } return(run); }
public void effectOfFWHMOnFitTest() { Run run = new XCaliburRun(xcaliburTestfile); ResultCollection results = new ResultCollection(run); run.CurrentScanSet = new ScanSet(6005); Task msGen = new GenericMSGenerator(1154, 1160); msGen.Execute(results); DeconToolsV2.Peaks.clsPeakProcessorParameters detectorParams = new DeconToolsV2.Peaks.clsPeakProcessorParameters(); detectorParams.PeakBackgroundRatio = 0.5; detectorParams.PeakFitType = DeconToolsV2.Peaks.PEAK_FIT_TYPE.QUADRATIC; detectorParams.SignalToNoiseThreshold = 3; detectorParams.ThresholdedData = false; Task peakDetector = new DeconToolsPeakDetector(detectorParams); peakDetector.Execute(results); Task decon = new HornDeconvolutor(); decon.Execute(results); IsosResult result1 = results.ResultList[0]; double resolution = result1.IsotopicProfile.GetMZofMostAbundantPeak() / result1.IsotopicProfile.GetFWHM(); MercuryDistributionCreator distcreator = new MercuryDistributionCreator(); distcreator.CreateDistribution(result1.IsotopicProfile.MonoIsotopicMass, result1.IsotopicProfile.ChargeState, resolution); distcreator.OffsetDistribution(result1.IsotopicProfile); StringBuilder sb = new StringBuilder(); AreaFitter areafitter = new AreaFitter(distcreator.Data, run.XYData, 10); double fitval = areafitter.getFit(); sb.Append(resolution); sb.Append("\t"); sb.Append(fitval); sb.Append("\n"); for (double fwhm = 0.001; fwhm < 0.050; fwhm = fwhm + 0.0005) { distcreator = new MercuryDistributionCreator(); resolution = result1.IsotopicProfile.GetMZofMostAbundantPeak() / fwhm; distcreator.CreateDistribution(result1.IsotopicProfile.MonoIsotopicMass, result1.IsotopicProfile.ChargeState, resolution); distcreator.OffsetDistribution(result1.IsotopicProfile); areafitter = new AreaFitter(distcreator.Data, run.XYData, 10); fitval = areafitter.getFit(); sb.Append(resolution); sb.Append("\t"); sb.Append(fitval); sb.Append("\n"); } //Console.Write(sb.ToString()); }