public RetentionTimeProviderData(IRetentionTimeProvider retentionTimes, IEnumerable <DbIrtPeptide> standardPeptides)
{
RetentionTimeProvider = retentionTimes;
Peptides = standardPeptides.Select(standardPeptide => new Peptide(standardPeptide.ModifiedTarget,
retentionTimes.GetRetentionTime(standardPeptide.ModifiedTarget), standardPeptide.Irt)).ToList();
Peptides.Sort((x, y) => x.Irt.CompareTo(y.Irt));
if (!FilteredPeptides.Any())
{
Regression = null;
RegressionRefined = null;
RegressionSuccess = false;
}
var filteredRt = FilteredPeptides.Select(pep => pep.RetentionTime.Value).ToList();
var filteredIrt = FilteredPeptides.Select(pep => pep.Irt).ToList();
var statTimes = new Statistics(filteredRt);
var statIrts = new Statistics(filteredIrt);
Regression = new RegressionLine(statIrts.Slope(statTimes), statIrts.Intercept(statTimes));
var removed = new List <Tuple <double, double> >();
RegressionSuccess = RCalcIrt.TryGetRegressionLine(filteredRt, filteredIrt, MinPoints, out _regressionRefined, removed);
foreach (var remove in removed)
{
for (var i = 0; i < Peptides.Count; i++)
{
var peptide = Peptides[i];
if (peptide.RetentionTime.Equals(remove.Item1) && peptide.Irt.Equals(remove.Item2))
{
Peptides[i] = new Peptide(peptide, true);
}
}
}
}
