private double getFitValue(XYData rawXYData, IsotopicProfile theorIso, IsotopicProfile isoN15)
{
var indexOfMostAbundantTheorPeak = theorIso.GetIndexOfMostIntensePeak();
var indexOfCorrespondingObservedPeak = PeakUtilities.getIndexOfClosestValue(isoN15.Peaklist,
theorIso.getMostIntensePeak().XValue, 0, isoN15.Peaklist.Count - 1, 0.1);
var mzOffset = isoN15.Peaklist[indexOfCorrespondingObservedPeak].XValue - theorIso.Peaklist[indexOfMostAbundantTheorPeak].XValue;
var fwhm = isoN15.GetFWHM();
var theorXYData = theorIso.GetTheoreticalIsotopicProfileXYData(isoN15.GetFWHM());
theorXYData.OffSetXValues(mzOffset); //May want to avoid this offset if the masses have been aligned using LCMS Warp
areafitter = new AreaFitter();
var fitval = areafitter.GetFit(theorXYData, rawXYData, 0.1);
if (fitval == double.NaN || fitval > 1)
{
fitval = 1;
}
return(fitval);
}
private double calcToleranceInPPMFromIsotopicProfile(IsotopicProfile isotopicProfile)
{
double toleranceInPPM = 20;
if (isotopicProfile == null || isotopicProfile.Peaklist == null || isotopicProfile.Peaklist.Count == 0)
{
return(toleranceInPPM);
}
var fwhm = isotopicProfile.GetFWHM();
var toleranceInMZ = fwhm / 2;
toleranceInPPM = toleranceInMZ / isotopicProfile.MonoPeakMZ * 1e6;
return(toleranceInPPM);
}
public double CalculateFitScore(IsotopicProfile theorProfile, IsotopicProfile observedProfile, XYData massSpecXYData)
{
if (observedProfile == null || observedProfile.Peaklist == null || observedProfile.Peaklist.Count == 0)
{
return(1.0); // this is the worst possible fit score. ( 0.000 is the best possible fit score); Maybe we want to return a '-1' to indicate a failure...
}
var indexOfMostAbundantTheorPeak = theorProfile.GetIndexOfMostIntensePeak();
var indexOfCorrespondingObservedPeak = PeakUtilities.getIndexOfClosestValue(observedProfile.Peaklist,
theorProfile.getMostIntensePeak().XValue, 0, observedProfile.Peaklist.Count - 1, 0.1);
if (indexOfCorrespondingObservedPeak < 0) // most abundant peak isn't present in the actual theoretical profile... problem!
{
return(1.0);
}
var mzOffset = observedProfile.Peaklist[indexOfCorrespondingObservedPeak].XValue - theorProfile.Peaklist[indexOfMostAbundantTheorPeak].XValue;
var theorXYData = theorProfile.GetTheoreticalIsotopicProfileXYData(observedProfile.GetFWHM());
//theorXYData.Display();
theorXYData.OffSetXValues(mzOffset); //May want to avoid this offset if the masses have been aligned using LCMS Warp
//theorXYData.Display();
var areafitter = new AreaFitter();
int ionCountUsed;
var fitval = areafitter.GetFit(theorXYData, massSpecXYData, 0.1, out ionCountUsed);
if (double.IsNaN(fitval) || fitval > 1)
{
fitval = 1;
}
return(fitval);
}