public override void Execute(ResultCollection resultList)
{
Check.Require(resultList.Run.CurrentMassTag != null, string.Format("{0} failed. Mass tags haven't been defined.", Name));
if (resultList.Run.CurrentMassTag == null)
{
return;
}
resultList.ResultType = Globals.ResultType.N14N15_TARGETED_RESULT;
_FeatureGenerator.GenerateTheorFeature(resultList.Run.CurrentMassTag); //generate theor profile for unlabeled feature
var labeledProfile = _N15IsotopicProfileGenerator.GetN15IsotopicProfile(resultList.Run.CurrentMassTag, 0.005);
var chromExtractor = new IsotopicProfileMultiChromatogramExtractor(
NumPeaksForGeneratingChrom, ToleranceInPPM);
var massTagResult = resultList.CurrentTargetedResult;
if (!(massTagResult is N14N15_TResult n14n15result))
{
throw new InvalidOperationException(string.Format("{0} failed. There was a problem with the Result type; massTagResult is not class N14N15_TResult ", Name));
}
n14n15result.UnlabeledPeakChromData = chromExtractor.GetChromatogramsForIsotopicProfilePeaks(resultList.MSPeakResultList, resultList.Run.CurrentMassTag.IsotopicProfile);
n14n15result.LabeledPeakChromData = chromExtractor.GetChromatogramsForIsotopicProfilePeaks(resultList.MSPeakResultList, labeledProfile);
}
public void test1()
{
Run run = new XCaliburRun(xcaliburTestfile);
MassTag mt = TestUtilities.GetMassTagStandard(1);
PeakImporterFromText peakImporter = new DeconTools.Backend.Data.PeakImporterFromText(xcaliburPeakDataFile);
peakImporter.ImportPeaks(run.ResultCollection.MSPeakResultList);
run.CurrentMassTag = mt;
Task theorFeatureGen = new TomTheorFeatureGenerator();
theorFeatureGen.Execute(run.ResultCollection);
int numPeaksForExtractingChrom = 3;
int toleranceInPPM = 25;
IsotopicProfileMultiChromatogramExtractor multiChromExtractor = new IsotopicProfileMultiChromatogramExtractor(
numPeaksForExtractingChrom, toleranceInPPM);
List <int> ms1Levels = run.GetMSLevelScanValues();
Dictionary <MSPeak, XYData> chromDataForIsotopicProfile = multiChromExtractor.GetChromatogramsForIsotopicProfilePeaks(run.ResultCollection.MSPeakResultList, run.CurrentMassTag.IsotopicProfile, true, ms1Levels);
multiChromExtractor.SmoothChromatograms(chromDataForIsotopicProfile, new DeconTools.Backend.ProcessingTasks.Smoothers.DeconToolsSavitzkyGolaySmoother(11, 11, 2));
XYData xydata1 = chromDataForIsotopicProfile.Values.First();
XYData xydata2 = chromDataForIsotopicProfile.Values.ElementAt(1);
XYData xydata3 = chromDataForIsotopicProfile.Values.ElementAt(2);
TestUtilities.DisplayXYValues(xydata3);
}
