protected override void PrepareBeforeProcessing(string peptideFile)
{
Progress.SetMessage("Reading peptides from " + peptideFile);
var peptides = new MascotPeptideTextFormat().ReadFromFile(peptideFile);
var expMap = peptides.GroupBy(m => m.Query.FileScan.Experimental).ToDictionary(m => m.Key);
expPPMMap = (from exp in expMap
let mean = Statistics.Mean(from pep in exp.Value select PrecursorUtils.mz2ppm(pep.TheoreticalMass, pep.TheoreticalMinusExperimentalMass))
orderby exp.Key descending
select new Pair <string, double>(exp.Key, mean)).ToList();
}
