private static void addAdditionalInfo(TargetedResultDTO tr, N14N15_TResult result)
{
var r = tr as N14N15TargetedResultDTO;
r.FitScoreN15 = (float)result.ScoreN15;
r.IScoreN15 = (float)result.InterferenceScoreN15;
r.IntensityN15 = result.IsotopicProfileLabeled == null ? 0f : (float)result.IntensityAggregate;
r.MonoMZN15 = result.IsotopicProfileLabeled == null ? 0 : result.IsotopicProfileLabeled.MonoPeakMZ;
r.MonoMassCalibratedN15 = result.IsotopicProfileLabeled == null ? 0d : -1 * ((result.Target.IsotopicProfileLabelled.MonoIsotopicMass * tr.MassErrorBeforeCalibration / 1e6) -
result.Target.IsotopicProfileLabelled.MonoIsotopicMass); // massError= (theorMZ-alignedObsMZ)/theorMZ * 1e6
r.MonoMassN15 = result.IsotopicProfileLabeled == null ? 0 : result.IsotopicProfileLabeled.MonoIsotopicMass;
r.NETN15 = (float)result.GetNETN15();
r.NumChromPeaksWithinTolN15 = (short)result.NumChromPeaksWithinToleranceForN15Profile;
r.NumQualityChromPeaksWithinTolN15 = (short)result.NumChromPeaksWithinToleranceForN15Profile;
r.Ratio = (float)result.RatioN14N15;
r.RatioContributionN14 = (float)result.RatioContributionN14;
r.RatioContributionN15 = (float)result.RatioContributionN15;
r.ScanN15 = result.GetScanNumN15();
if (result.ChromPeakSelectedN15 != null)
{
var sigma = result.ChromPeakSelectedN15.Width / 2.35;
r.ScanN15Start = (int)Math.Round(result.ChromPeakSelectedN15.XValue - sigma);
r.ScanN15End = (int)Math.Round(result.ChromPeakSelectedN15.XValue + sigma);
}
}
public void quantifyN14N15RatioTest1()
{
Run run = new BrukerRun(@"F:\Gord\Data\N14N15\HuttlinTurnover\RSPH_Aonly_28_run1_26Oct07_Andromeda_07-09-02\acqus");
MSGeneratorFactory fact = new MSGeneratorFactory();
Task msgen = fact.CreateMSGenerator(run.MSFileType);
DeconToolsPeakDetector peakDet = new DeconToolsPeakDetector();
peakDet.PeakBackgroundRatio = 4;
peakDet.SigNoiseThreshold = 3;
peakDet.IsDataThresholded = false;
Task theorFeature = new DeconTools.Backend.ProcessingTasks.TheorFeatureGenerator.TomTheorFeatureGenerator();
List <MassTag> massTags = TestUtilities.CreateN14N15TestMassTagList();
run.CurrentMassTag = massTags[0];
run.CurrentScanSet = new ScanSet(1210);
run.ResultCollection.MassTagResultType = DeconTools.Backend.Globals.MassTagResultType.N14N15_MASSTAG_RESULT;
msgen.Execute(run.ResultCollection);
peakDet.Execute(run.ResultCollection);
theorFeature.Execute(run.ResultCollection);
N14N15TFFTask finder = new N14N15TFFTask(30);
finder.Execute(run.ResultCollection);
N14N15QuantifierTask quant = new N14N15QuantifierTask();
quant.Execute(run.ResultCollection);
N14N15_TResult massTagResult = (N14N15_TResult)run.ResultCollection.GetMassTagResult(run.CurrentMassTag);
TestUtilities.DisplayIsotopicProfileData(massTagResult.IsotopicProfile);
Console.WriteLine("------------------");
TestUtilities.DisplayIsotopicProfileData(massTagResult.IsotopicProfileLabeled);
Console.WriteLine("------------------");
Console.WriteLine("Ratio N14/N15 = " + massTagResult.RatioN14N15);
}
public void find_unlabelledAndUnlabelledIsotopicProfilesTest1()
{
Run run = new BrukerRun(rsph_AOnly_28_run1File);
MSGeneratorFactory fact = new MSGeneratorFactory();
Task msgen = fact.CreateMSGenerator(run.MSFileType);
DeconToolsPeakDetector peakDet = new DeconToolsPeakDetector();
peakDet.PeakBackgroundRatio = 4;
peakDet.SigNoiseThreshold = 3;
peakDet.IsDataThresholded = false;
Task theorFeature = new DeconTools.Backend.ProcessingTasks.TheorFeatureGenerator.TomTheorFeatureGenerator();
List <MassTag> massTags = TestUtilities.CreateN14N15TestMassTagList();
run.CurrentMassTag = massTags[0];
run.CurrentScanSet = new ScanSet(1210);
run.ResultCollection.MassTagResultType = DeconTools.Backend.Globals.MassTagResultType.N14N15_MASSTAG_RESULT;
msgen.Execute(run.ResultCollection);
peakDet.Execute(run.ResultCollection);
theorFeature.Execute(run.ResultCollection);
N14N15TFFTask finder = new N14N15TFFTask(30);
finder.Execute(run.ResultCollection);
//TestUtilities.DisplayIsotopicProfileData(finder.LabeledTheorProfile);
N14N15_TResult massTagResult = (N14N15_TResult)run.ResultCollection.GetMassTagResult(run.CurrentMassTag);
TestUtilities.DisplayIsotopicProfileData(massTagResult.IsotopicProfile);
Console.WriteLine("------------------");
TestUtilities.DisplayIsotopicProfileData(massTagResult.IsotopicProfileLabeled);
}
private object IsotopicProfile(N14N15_TResult n14N15_TResult)
{
throw new NotImplementedException();
}
private static void addAdditionalInfo(TargetedResult tr, N14N15_TResult n14N15_TResult)
{
throw new NotImplementedException();
}
