public PrecursorQuantificationResult GetPrecursorQuantificationResult(int replicateIndex, TransitionGroupDocNode transitionGroupDocNode)
{
PrecursorQuantificationResult result = null;
if (IsotopologResponseCurve)
{
result = new PrecursorQuantificationResult();
var calibrationPoint = new CalibrationPoint(replicateIndex, transitionGroupDocNode.LabelType);
CalibrationCurve calibrationCurve = GetCalibrationCurve();
result = (PrecursorQuantificationResult)result.ChangeNormalizedArea(GetNormalizedPeakArea(calibrationPoint));
if (HasExternalStandards() || HasInternalStandardConcentration())
{
double?calculatedConcentration = GetCalculatedConcentration(calibrationCurve, calibrationPoint);
result = (PrecursorQuantificationResult)result.ChangeCalculatedConcentration(calculatedConcentration);
double?expectedConcentration = transitionGroupDocNode.PrecursorConcentration;
result = (PrecursorQuantificationResult)result.ChangeAccuracy(calculatedConcentration / expectedConcentration);
result = (PrecursorQuantificationResult)result.ChangeUnits(QuantificationSettings.Units);
}
}
var targetIonRatio = GetTargetIonRatio(transitionGroupDocNode);
var ionRatio = PeptideQuantifier.GetQualitativeIonRatio(SrmSettings, transitionGroupDocNode, replicateIndex);
if (targetIonRatio.HasValue || ionRatio.HasValue)
{
result = result ?? new PrecursorQuantificationResult();
var status = ValueStatus.GetStatus(ionRatio, GetTargetIonRatio(transitionGroupDocNode),
SrmSettings.PeptideSettings.Quantification.QualitativeIonRatioThreshold / 100);
result = result.ChangeIonRatio(targetIonRatio, ionRatio, status);
}
return(result);
}
public double?GetTargetIonRatio(TransitionGroupDocNode transitionGroupDocNode)
{
var measuredResults = SrmSettings.MeasuredResults;
double totalQualitativeIonRatio = 0;
int qualitativeIonRatioCount = 0;
foreach (var replicateIndex in EnumerateReplicates())
{
if (IsExcluded(replicateIndex))
{
continue;
}
var chromatogramSet = measuredResults.Chromatograms[replicateIndex];
if (!SampleType.STANDARD.Equals(chromatogramSet.SampleType))
{
continue;
}
var qualitativeIonRatio = PeptideQuantifier.GetQualitativeIonRatio(SrmSettings, transitionGroupDocNode, replicateIndex);
if (qualitativeIonRatio.HasValue)
{
totalQualitativeIonRatio += qualitativeIonRatio.Value;
qualitativeIonRatioCount++;
}
}
if (qualitativeIonRatioCount != 0)
{
return(totalQualitativeIonRatio / qualitativeIonRatioCount);
}
return(null);
}