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);
}
