public override IEnumerable <string> Process(string fileName)
{
var summary = new O18QuantificationSummaryItem
{
RawFilename = _rawFilename,
SoftwareVersion = SoftwareVersion,
PeptideSequence = _peptide,
AdditionalFormula = _additionalFormula,
PeptideAtomComposition = _atomComposition.GetFormula(),
PurityOfO18Water = _purityOfO18Water,
PeptideProfile = _profile,
ObservedEnvelopes = _envelopes,
IsPostDigestionLabelling = _isPostDigestionLabelling,
TheoreticalO16Mz = TheoreticalMz,
Charge = Charge,
ScanStartPercentage = _scanPercentageStart,
ScanEndPercentage = _scanPercentageEnd
};
summary.InitializeScanRange();
summary.CalculateSpeciesAbundanceByLinearRegression();
_fileFormat.WriteToFile(fileName, summary);
return(new[] { fileName });
}
private Pattern DoGetProfile(AtomComposition ac, int charge)
{
AtomComposition ac2;
if (charge == 0)
{
ac2 = ac;
}
else
{
ac2 = new AtomComposition(ac.GetFormula());
ac2[Atom.H] = ac2[Atom.H] + charge;
}
var result = calculator.Calculate(ac2, 0, charge);
return(result);
}
