public RetentionTimeProviderData(IrtRegressionType regressionType, IRetentionTimeProvider retentionTimes,
IReadOnlyList <DbIrtPeptide> standardPeptides, IReadOnlyList <DbIrtPeptide> heavyStandardPeptides)
{
RetentionTimeProvider = retentionTimes;
Peptides = new List <Peptide>(standardPeptides.Count);
for (var i = 0; i < standardPeptides.Count; i++)
{
var heavy = heavyStandardPeptides[i] != null;
var standard = heavy ? heavyStandardPeptides[i] : standardPeptides[i];
var rt = retentionTimes.GetRetentionTime(standard.ModifiedTarget);
if (!rt.HasValue && heavy)
{
standard = standardPeptides[i];
rt = retentionTimes.GetRetentionTime(standard.ModifiedTarget);
}
Peptides.Add(new Peptide(standard.ModifiedTarget, rt, standard.Irt));
}
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 removed = new List <Tuple <double, double> >();
if (ReferenceEquals(regressionType, IrtRegressionType.LINEAR))
{
Regression = new RegressionLine(filteredRt.ToArray(), filteredIrt.ToArray());
}
else if (ReferenceEquals(regressionType, IrtRegressionType.LOGARITHMIC))
{
Regression = new LogRegression(filteredRt, filteredIrt);
}
else if (ReferenceEquals(regressionType, IrtRegressionType.LOWESS))
{
Regression = new LoessRegression(filteredRt.ToArray(), filteredIrt.ToArray());
}
else
{
throw new ArgumentException();
}
IIrtRegression regressionRefined;
if (IrtRegression.Accept(Regression, MinPoints))
{
regressionRefined = Regression;
Regression = null;
RegressionSuccess = true;
}
else
{
RegressionSuccess = IrtRegression.TryGet(Regression, filteredRt, filteredIrt, MinPoints, out regressionRefined, removed);
}
RegressionRefined = regressionRefined;
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);
}
}
}
}
