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 PrecursorQuantificationResult ChangeIonRatio(double?targetIonRatio, double?ionRatio, ValueStatus ionRatioStatus)
{
return(ChangeProp(ImClone(this), im =>
{
im.TargetQualitativeIonRatio = targetIonRatio;
im.QualitativeIonRatio = ionRatio;
im.QualitativeIonRatioStatus = ionRatioStatus;
}));
}