public SipperQuantifier() { ChromToleranceInPPM = 25; NumPointsInSmoother = 7; MinimumRelativeIntensityForChromCorr = 0.0001; _chromatogramCorrelatorTask = new ChromatogramCorrelator(NumPointsInSmoother, MinimumRelativeIntensityForChromCorr, (int)ChromToleranceInPPM); _labelingDistributionCalculator = new LabelingDistributionCalculator(); _partialLabelingQuantifier = new PartialLabelingQuantifier("C", 12, 13) { MaxLabelAmount = 15, StepAmountForIterator = 0.25, NumLeftZeroPads = 1, NumRightZeroPads = 1, IsTheoreticalTrimmedDownToObserved = true }; IsChromatogramCorrelationPerformed = true; MaximumFitScoreForFurtherProcessing = 0.50; MinimumRatioAreaForFurtherProcessing = 5; MinimumRSquaredValForQuant = 0.75; ChromatogramRSquaredVals = new List <double>(); RatioVals = new XYData(); FitScoreData = new Dictionary <decimal, double>(); }
public SipperQuantifierOld() { IsChromatogramCorrelationPerformed = true; MaximumFitScoreForFurtherProcessing = 0.50; MinimumRatioAreaForFurtherProcessing = 5; MinimumRSquaredValForQuant = 0.75; MinimumRelativeIntensityForChromCorr = 0.0001; ChromToleranceInPPM = 25; const int numPointsInSmoother = 5; _chromatogramCorrelatorTask = new ChromatogramCorrelator(numPointsInSmoother, MinimumRelativeIntensityForChromCorr, (int)ChromToleranceInPPM); ChromatogramRSquaredVals = new List <double>(); RatioLogVals = new XYData(); RatioVals = new XYData(); _labelingDistributionCalculator = new LabelingDistributionCalculator(); _partialLabelingQuantifier = new PartialLabelingQuantifier("C", 12, 13); _partialLabelingQuantifier.MaxLabelAmount = 15; _partialLabelingQuantifier.StepAmountForIterator = 0.25; }