public double?GetLimitOfQuantification(CalibrationCurve calibrationCurve)
{
if (!QuantificationSettings.MaxLoqBias.HasValue && !QuantificationSettings.MaxLoqCv.HasValue)
{
return(null);
}
var concentrationReplicateLookup = GetStandardConcentrations().ToLookup(entry => entry.Value, entry => entry.Key);
foreach (var concentrationReplicate in concentrationReplicateLookup.OrderBy(grouping => grouping.Key))
{
var peakAreas = new List <double>();
foreach (var replicateIndex in concentrationReplicate)
{
double?peakArea = GetNormalizedPeakArea(replicateIndex);
if (peakArea.HasValue)
{
peakAreas.Add(peakArea.Value);
}
}
if (QuantificationSettings.MaxLoqCv.HasValue)
{
double cv = peakAreas.StandardDeviation() / peakAreas.Mean();
if (double.IsNaN(cv) || double.IsInfinity(cv))
{
continue;
}
if (cv * 100 > QuantificationSettings.MaxLoqCv)
{
continue;
}
}
if (QuantificationSettings.MaxLoqBias.HasValue)
{
if (calibrationCurve == null)
{
continue;
}
double meanPeakArea = peakAreas.Mean();
double?backCalculatedConcentration =
GetConcentrationFromXValue(calibrationCurve.GetFittedX(meanPeakArea));
if (!backCalculatedConcentration.HasValue)
{
continue;
}
double bias = (concentrationReplicate.Key - backCalculatedConcentration.Value) /
concentrationReplicate.Key;
if (double.IsNaN(bias) || double.IsInfinity(bias))
{
continue;
}
if (Math.Abs(bias * 10) > QuantificationSettings.MaxLoqBias.Value)
{
continue;
}
}
return(concentrationReplicate.Key);
}
return(null);
}
public static double?BlankPlusSdMultiple(CalibrationCurve calibrationCurve, CalibrationCurveFitter fitter, double sdMultiple)
{
List <double> blankPeakAreas = new List <double>();
var measuredResults = fitter.SrmSettings.MeasuredResults;
if (measuredResults == null)
{
return(null);
}
for (int iReplicate = 0; iReplicate < measuredResults.Chromatograms.Count; iReplicate++)
{
var chromatogramSet = measuredResults.Chromatograms[iReplicate];
if (!SampleType.BLANK.Equals(chromatogramSet.SampleType))
{
continue;
}
double?peakArea = fitter.GetNormalizedPeakArea(new CalibrationPoint(iReplicate, null));
if (!peakArea.HasValue)
{
continue;
}
blankPeakAreas.Add(peakArea.Value);
}
if (!blankPeakAreas.Any())
{
return(null);
}
double meanPlusSd = blankPeakAreas.Mean();
if (sdMultiple != 0)
{
meanPlusSd = blankPeakAreas.StandardDeviation() * sdMultiple;
}
if (double.IsNaN(meanPlusSd) || double.IsInfinity(meanPlusSd))
{
return(null);
}
return(calibrationCurve.GetFittedX(meanPlusSd));
}
