public PeptideDistribution ComputeTracerAmounts(Peaks peaks, out IList <double> observedIntensities,
out IDictionary <TracerFormula, IList <double> > predictedIntensities)
{
if (peaks.GetChildCount() == 0)
{
observedIntensities = null;
predictedIntensities = null;
return(null);
}
observedIntensities = peaks.GetAverageIntensities();
var result = new PeptideDistribution(this, PeptideQuantity.tracer_count)
{
Parent = this
};
PeptideFileAnalysis.TurnoverCalculator.GetTracerAmounts(
result, peaks.GetAverageIntensitiesExcludedAsNaN(), out predictedIntensities);
if (result.ChildCount > 2)
{
double turnover;
IDictionary <TracerFormula, double> bestMatch;
result.PrecursorEnrichmentFormula = PeptideFileAnalysis.TurnoverCalculator.ComputePrecursorEnrichmentAndTurnover(result.ToDictionary(), out turnover, out bestMatch);
if (result.PrecursorEnrichmentFormula != null)
{
result.PrecursorEnrichment = result.PrecursorEnrichmentFormula.Values.Sum() / 100.0;
}
result.Turnover = turnover;
}
return(result);
}
public PeptideDistribution ComputePrecursorEnrichments(
Peaks peaks, out IList <double> observedIntensities,
out IDictionary <TracerPercentFormula, IList <double> > predictedIntensities)
{
if (peaks.ChildCount == 0)
{
observedIntensities = null;
predictedIntensities = null;
return(null);
}
observedIntensities = peaks.GetAverageIntensities();
var result = new PeptideDistribution(this, PeptideQuantity.precursor_enrichment)
{
Parent = this
};
PeptideFileAnalysis.TurnoverCalculator.GetEnrichmentAmounts(result, peaks.GetAverageIntensitiesExcludedAsNaN(),
PeptideFileAnalysis.PeptideAnalysis.IntermediateLevels, out predictedIntensities);
return(result);
}