public LipidGroupSearchResult(LipidTarget lipidTarget, List <Lipid> lipidList, SpectrumSearchResult spectrumSearchResult, ScoreModel scoreModel)
{
LipidTarget = lipidTarget;
LipidList = lipidList;
SpectrumSearchResult = spectrumSearchResult;
ShouldExport = false;
Score = scoreModel.ScoreLipid(this);
if (spectrumSearchResult.HcdSpectrum != null)
{
DisplayScanNum = spectrumSearchResult.HcdSpectrum.ScanNum;
DisplayMz = spectrumSearchResult.HcdSpectrum.IsolationWindow.IsolationWindowTargetMz;
}
else if (spectrumSearchResult.CidSpectrum != null)
{
DisplayScanNum = spectrumSearchResult.CidSpectrum.ScanNum;
DisplayMz = spectrumSearchResult.CidSpectrum.IsolationWindow.IsolationWindowTargetMz;
}
if (spectrumSearchResult.PrecursorSpectrum == null)
{
return;
}
var pearsonCorrelationCalculator = new PearsonCorrelationFitUtil();
PearsonCorrScore = pearsonCorrelationCalculator.GetFitScore(spectrumSearchResult, lipidTarget.Composition);
PearsonCorrScoreMinus1 = pearsonCorrelationCalculator.GetFitMinus1Score(spectrumSearchResult, lipidTarget.Composition);
var cosineCalculator = new CosineFitUtil();
CosineScore = cosineCalculator.GetFitScore(spectrumSearchResult, lipidTarget.Composition);
CosineScoreMinus1 = cosineCalculator.GetFitMinus1Score(spectrumSearchResult, lipidTarget.Composition);
}
public LipidGroupSearchResult(LipidTarget lipidTarget, List <Lipid> lipidList, SpectrumSearchResult spectrumSearchResult)
{
LipidTarget = lipidTarget;
LipidList = lipidList;
SpectrumSearchResult = spectrumSearchResult;
DisplayScanNum = spectrumSearchResult.HcdSpectrum.ScanNum;
DisplayMz = spectrumSearchResult.HcdSpectrum.IsolationWindow.IsolationWindowTargetMz;
ShouldExport = false;
Score = 0;
}
public LipidGroupSearchResult(SpectrumSearchResult spectrumSearchResult, FragmentationMode fragmentationMode, Adduct adduct)
{
var msmsSpec = spectrumSearchResult.CidSpectrum ?? spectrumSearchResult.HcdSpectrum;
LipidTarget = new LipidTarget(msmsSpec.IsolationWindow.ToString(), LipidClass.Unknown, fragmentationMode, null, null, adduct);
LipidList = null;
SpectrumSearchResult = spectrumSearchResult;
DisplayScanNum = msmsSpec.ScanNum;
DisplayMz = msmsSpec.IsolationWindow.IsolationWindowTargetMz;
ShouldExport = false;
Score = 0;
}
