public void OnWriteFragmentInfo(string fileLocation)
{
IProgress <int> progress = new Progress <int>(ReportFragmentSearchProgress);
var resultsToExport = SpectrumSearchResultList.Where(x => x.ShouldExport).ToList();
LipidGroupSearchResultWriter.OutputFragmentInfo(resultsToExport, TargetAdduct, FragmentSearchList, LcMsRun, fileLocation, Path.GetFileName(RawFilePath), progress);
progress.Report(0);
}
public void SearchForTarget(string commonName, Adduct adduct, FragmentationMode fragmentationMode, double hcdMassError, double cidMassError)
{
CurrentLipidTarget = LipidUtil.CreateLipidTarget(commonName, fragmentationMode, adduct);
OnPropertyChanged("CurrentLipidTarget");
SpectrumSearchResultList = InformedWorkflow.RunInformedWorkflow(CurrentLipidTarget, LcMsRun, hcdMassError, cidMassError, ScoreModel);
OnPropertyChanged("SpectrumSearchResultList");
if (SpectrumSearchResultList.Any())
{
var spectrumSearchResult = SpectrumSearchResultList.OrderByDescending(x => x.NumMatchingMsMsPeaks).First();
OnSpectrumSearchResultChange(spectrumSearchResult);
}
else
{
CurrentSpectrumSearchResult = null;
}
}
public void SearchForFragments(double hcdError, double cidError, FragmentationMode fragmentationMode, int numResultsPerScanToInclude, int minMatches, Adduct adduct)
{
IProgress <int> progress = new Progress <int>(ReportFragmentSearchProgress);
SpectrumSearchResultList = InformedWorkflow.RunFragmentWorkflow(FragmentSearchList, LcMsRun, hcdError, cidError, minMatches, progress);
OnPropertyChanged("SpectrumSearchResultList");
progress.Report(0);
if (SpectrumSearchResultList.Any())
{
var spectrumSearchResult =
SpectrumSearchResultList.OrderByDescending(x => x.ApexScanNum).First();
CurrentLipidTarget = LipidUtil.CreateLipidTarget((spectrumSearchResult.HcdSpectrum ?? spectrumSearchResult.CidSpectrum).IsolationWindow.IsolationWindowTargetMz, fragmentationMode, adduct);
//OnMsMsSearchResultChange(spectrumSearchResult);
OnSpectrumSearchResultChange(spectrumSearchResult);
}
else
{
CurrentSpectrumSearchResult = null;
}
}