/// <summary>
/// Aligns fragments observed Mz values
/// </summary>
/// <param name="result"></param>
/// <param name="allPSMs"></param>
public static void AlignProductsByDiff(Result result, PeptideSpectrumMatches allPSMs)
{
List <double> observedDiff = new List <double>();
List <double> observedMz = new List <double>();
//Precursors and Tracks
foreach (Precursor precursor in result.matchedPrecursors)//.ComputeAtFDR(result.dbOptions.maximumFalseDiscoveryRate, false))
{
PeptideSpectrumMatch psm = precursor.OptimizedBestPsm();
if (psm.Target)
{
foreach (ProductMatch fragment in psm.AllProductMatches)
{
observedMz.Add(fragment.obsMz);
observedDiff.Add(fragment.mass_diff);
}
}
}
PolynominalRegression pr = new PolynominalRegression(observedMz, observedDiff, 2);
foreach (PeptideSpectrumMatch psm in allPSMs)
{
foreach (ProductMatch match in psm.AllProductMatches)
{
match.obsMz += pr.Calculate(match.obsMz);
match.mass_diff = match.theoMz - match.obsMz;
}
psm.Initialize(result.dbOptions, psm.AllProductMatches);
foreach (MsMsPeak peak in psm.Query.spectrum.Peaks)
{
peak.MZ += pr.Calculate(peak.MZ);
}
}
}
