private static RegressionLine GetRegression(TargetMap <double> knownIrts, DbIrtPeptide[] matchingPeptides, int?minPoints, out RegressionGraphData graphData)
{
graphData = null;
var matchingPeptideIrts = new TargetMap <List <double> >(matchingPeptides.Select(pep =>
new KeyValuePair <Target, List <double> >(pep.ModifiedTarget, new List <double>())));
foreach (var pep in matchingPeptides)
{
var list = matchingPeptideIrts[pep.ModifiedTarget];
list.Add(pep.Irt);
}
var listX = new List <double>();
var listY = new List <double>();
var targets = new Dictionary <int, Target>();
foreach (var(i, kvp) in matchingPeptideIrts.Where(kvp => kvp.Value.Count > 0).Select((kvp, i) => Tuple.Create(i, kvp)))
{
targets[i] = kvp.Key;
listX.Add(new Statistics(kvp.Value).Median());
listY.Add(knownIrts[kvp.Key]);
}
var regressionMinPoints = minPoints ?? RCalcIrt.MinStandardCount(knownIrts.Count);
var removed = new List <Tuple <double, double> >();
if (!IrtRegression.TryGet <RegressionLine>(listX, listY, regressionMinPoints, out var regression, removed))
{
return(null);
}
var outliers = new HashSet <int>();
for (var i = 0; i < listX.Count; i++)
{
if (removed.Contains(Tuple.Create(listX[i], listY[i])))
{
outliers.Add(i);
}
}
graphData = new RegressionGraphData
{
Title = Resources.ChooseIrtStandardPeptidesDlg_OkDialog_Linear_regression,
LabelX = Resources.ChooseIrtStandardPeptidesDlg_OkDialog_Library_iRTs,
LabelY = Resources.ChooseIrtStandardPeptidesDlg_OkDialog_Known_iRTs,
XValues = listX.ToArray(),
YValues = listY.ToArray(),
Tooltips = targets.ToDictionary(target => target.Key, target => target.Value.ToString()),
OutlierIndices = outliers,
RegressionLine = regression,
MinCorrelation = RCalcIrt.MIN_IRT_TO_TIME_CORRELATION,
MinPoints = regressionMinPoints,
};
return(regression as RegressionLine);
}