public static Dictionary <string, List <Quant> > Quant(XICGet5 xic, SQTLight theScn, double theoreticalMH, SignalGenerator isotopicSignal, int scnNo, XQuantClusteringParameters myParams)
{
Dictionary <string, List <Quant> > theResults = new Dictionary <string, List <Quants.Quant> >();
//We will obtain the isotopic signal and obtain the XIC according to the most intense isotope
List <double> isoSignal = isotopicSignal.GetSignal(5, theoreticalMH, 0);
int maximumSignalIsotope = isoSignal.IndexOf(isoSignal.Max());
foreach (int z in myParams.AcceptableChargeStates)
{
double pMass = ((double)z - 1.0) * 1.007276466;
double iMass = (maximumSignalIsotope * 1.00335);
double mz = (theoreticalMH + pMass + iMass) / (double)z;
double[,] ic = xic.GetXIC3(Math.Round(mz, 4), myParams.ClusteringPPM, scnNo);
if (ic != null)
{
Quant q = new Quants.Quant(ic, theScn.ScanNumber, z, Math.Round(mz, 4));
if (theResults.ContainsKey(theScn.PeptideSequenceCleaned))
{
theResults[theScn.PeptideSequenceCleaned].Add(q);
}
else
{
theResults.Add(theScn.PeptideSequenceCleaned, new List <Quants.Quant>()
{
q
});
}
}
}
return(theResults);
}