コード例 #1
0
        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);
        }
コード例 #2
0
        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);
        }