public CalibrationCurve GetCalibrationCurve()
{
if (RegressionFit.NONE.Equals(QuantificationSettings.RegressionFit))
{
if (HasInternalStandardConcentration())
{
return(CalibrationCurve.NO_EXTERNAL_STANDARDS
.ChangeSlope(1 / PeptideQuantifier.PeptideDocNode.InternalStandardConcentration.GetValueOrDefault(1.0)));
}
return(CalibrationCurve.NO_EXTERNAL_STANDARDS);
}
if (IsotopologResponseCurve)
{
var concentrationsByLabel = new Dictionary <IsotopeLabelType, double>();
foreach (var transitionGroup in PeptideQuantifier.PeptideDocNode.TransitionGroups)
{
if (!transitionGroup.PrecursorConcentration.HasValue)
{
continue;
}
double prevConcentration;
if (concentrationsByLabel.TryGetValue(transitionGroup.LabelType, out prevConcentration))
{
if (!Equals(prevConcentration, transitionGroup.PrecursorConcentration.Value))
{
string message =
string.Format(
Resources
.CalibrationCurveFitter_GetCalibrationCurve_Unable_to_calculate_the_calibration_curve_for_the_because_there_are_different_Precursor_Concentrations_specified_for_the_label__0__,
transitionGroup.LabelType);
return(new CalibrationCurve().ChangeErrorMessage(message));
}
}
else
{
concentrationsByLabel.Add(transitionGroup.LabelType, transitionGroup.PrecursorConcentration.Value);
}
}
}
List <WeightedPoint> weightedPoints = new List <WeightedPoint>();
foreach (var replicateIndex in GetValidStandardReplicates())
{
double?intensity = GetYValue(replicateIndex);
if (!intensity.HasValue)
{
continue;
}
double x = GetSpecifiedXValue(replicateIndex).Value;
double weight = QuantificationSettings.RegressionWeighting.GetWeighting(x, intensity.Value);
WeightedPoint weightedPoint = new WeightedPoint(x, intensity.Value, weight);
weightedPoints.Add(weightedPoint);
}
if (weightedPoints.Count == 0)
{
return(new CalibrationCurve()
.ChangeErrorMessage(QuantificationStrings.CalibrationCurveFitter_GetCalibrationCurve_All_of_the_external_standards_are_missing_one_or_more_peaks_));
}
return(FindBestLodForPoints(weightedPoints));
}
public CalibrationCurve GetCalibrationCurve()
{
if (RegressionFit.NONE.Equals(QuantificationSettings.RegressionFit))
{
if (HasInternalStandardConcentration())
{
return(CalibrationCurve.NO_EXTERNAL_STANDARDS
.ChangeSlope(1 / PeptideQuantifier.PeptideDocNode.InternalStandardConcentration.GetValueOrDefault(1.0)));
}
return(CalibrationCurve.NO_EXTERNAL_STANDARDS);
}
List <WeightedPoint> weightedPoints = new List <WeightedPoint>();
foreach (var replicateIndex in GetValidStandardReplicates())
{
double?intensity = GetYValue(replicateIndex);
if (!intensity.HasValue)
{
continue;
}
double x = GetSpecifiedXValue(replicateIndex).Value;
double weight = QuantificationSettings.RegressionWeighting.GetWeighting(x, intensity.Value);
WeightedPoint weightedPoint = new WeightedPoint(x, intensity.Value, weight);
weightedPoints.Add(weightedPoint);
}
if (weightedPoints.Count == 0)
{
return(new CalibrationCurve()
.ChangeErrorMessage(QuantificationStrings.CalibrationCurveFitter_GetCalibrationCurve_All_of_the_external_standards_are_missing_one_or_more_peaks_));
}
return(FindBestLodForPoints(weightedPoints));
}
public CalibrationCurve GetCalibrationCurve()
{
if (RegressionFit.NONE.Equals(QuantificationSettings.RegressionFit))
{
if (HasInternalStandardConcentration())
{
return CalibrationCurve.NO_EXTERNAL_STANDARDS
.ChangeSlope(1/PeptideQuantifier.PeptideDocNode.InternalStandardConcentration.GetValueOrDefault(1.0));
}
return CalibrationCurve.NO_EXTERNAL_STANDARDS;
}
List<WeightedPoint> weightedPoints = new List<WeightedPoint>();
foreach (var replicateIndex in GetValidStandardReplicates())
{
double? intensity = GetYValue(replicateIndex);
if (!intensity.HasValue)
{
continue;
}
double x = GetSpecifiedXValue(replicateIndex).Value;
double weight = QuantificationSettings.RegressionWeighting.GetWeighting(x, intensity.Value);
WeightedPoint weightedPoint = new WeightedPoint(x, intensity.Value, weight);
weightedPoints.Add(weightedPoint);
}
if (weightedPoints.Count == 0)
{
return new CalibrationCurve()
.ChangeErrorMessage(QuantificationStrings.CalibrationCurveFitter_GetCalibrationCurve_All_of_the_external_standards_are_missing_one_or_more_peaks_);
}
CalibrationCurve calibrationCurve = QuantificationSettings.RegressionFit.Fit(weightedPoints);
return calibrationCurve;
}