public List <DbIrtPeptide> RecalibrateStandards(DbIrtPeptide[] standardPeptideList)
{
var peptideAllIrtTimes = new Dictionary <Target, List <Tuple <double, double> > >(); // peptide -> list of (irt, time)
foreach (var data in ProviderData)
{
foreach (var peptide in data.FilteredPeptides)
{
if (!peptideAllIrtTimes.TryGetValue(peptide.Target, out var pepTimes))
{
pepTimes = new List <Tuple <double, double> >();
peptideAllIrtTimes[peptide.Target] = pepTimes;
}
pepTimes.Add(Tuple.Create(peptide.Irt, peptide.RetentionTime.Value));
}
}
var peptideBestIrtTimes = new Dictionary <Target, Tuple <double, double> >(); // peptide -> (percentile irt, percentile time)
foreach (var peptide in peptideAllIrtTimes)
{
var statIrts = new Statistics(peptide.Value.Select(p => p.Item1));
var statTimes = new Statistics(peptide.Value.Select(p => p.Item2));
var percentile = IrtStandard.GetSpectrumTimePercentile(peptide.Key);
peptideBestIrtTimes[peptide.Key] = Tuple.Create(statIrts.Percentile(percentile), statTimes.Percentile(percentile));
}
DbIrtPeptide min = null, max = null;
foreach (var standard in standardPeptideList) // loop over list of standard peptides to find min/max that we have values for
{
if ((min == null || standard.Irt < min.Irt) && peptideBestIrtTimes.ContainsKey(standard.ModifiedTarget))
{
min = standard;
}
if ((max == null || standard.Irt > max.Irt) && peptideBestIrtTimes.ContainsKey(standard.ModifiedTarget))
{
max = standard;
}
}
if (min == null || max == null)
{
throw new Exception(Resources.EditIrtCalcDlg_RecalibrateStandards_Could_not_get_a_minimum_or_maximum_standard_peptide_);
}
var statX = new Statistics(peptideBestIrtTimes[min.ModifiedTarget].Item2, peptideBestIrtTimes[max.ModifiedTarget].Item2);
var statY = new Statistics(peptideBestIrtTimes[min.ModifiedTarget].Item1, peptideBestIrtTimes[max.ModifiedTarget].Item1);
var line = new RegressionLine(statY.Slope(statX), statY.Intercept(statX));
var newStandardPeptideList = new List <DbIrtPeptide>();
foreach (var peptide in standardPeptideList)
{
if (!peptideBestIrtTimes.TryGetValue(peptide.ModifiedTarget, out var times))
{
throw new Exception(Resources.ProcessedIrtAverages_RecalibrateStandards_A_standard_peptide_was_missing_when_trying_to_recalibrate_);
}
newStandardPeptideList.Add(new DbIrtPeptide(peptide)
{
Irt = line.GetY(times.Item2)
});
}
return(newStandardPeptideList);
}
