public static double CalculatePeakFit(Peak observedPeak, Peak theoreticalPeak, double minYValueFactor)
{
var xValues = new List <double>();
var yValues1 = new List <double>();
var yValues2 = new List <double>();
observedPeak.GetMinAndMaxXValues(out var minimumXValue, out var maximumXValue);
var observedInterpolation = GetLinearInterpolationMethod(observedPeak);
var theoreticalInterpolation = GetLinearInterpolationMethod(theoreticalPeak);
var maxObservedPeakValue = observedInterpolation.Interpolate(observedPeak.GetQuadraticFit());
var maxTheoreticalPeakValue = theoreticalInterpolation.Interpolate(theoreticalPeak.GetQuadraticFit());
var totalWidth = maximumXValue - minimumXValue;
var pointWidth = totalWidth / 1000.0;
var minValueToTest = maxObservedPeakValue * minYValueFactor;
var numPointsTested = 0;
var sumOfSquaredResiduals = 0.0;
for (double i = 0; i < totalWidth; i += pointWidth)
{
var observedPeakValue = observedInterpolation.Interpolate(minimumXValue + i);
if (observedPeakValue < minValueToTest)
{
continue;
}
var normalizedObservedPeakValue = observedPeakValue / maxObservedPeakValue;
var normalizedTheoreticalPeakValue = theoreticalInterpolation.Interpolate(minimumXValue + i) / maxTheoreticalPeakValue;
xValues.Add(minimumXValue + i);
yValues1.Add(normalizedObservedPeakValue);
yValues2.Add(normalizedTheoreticalPeakValue);
var residualDifference = normalizedObservedPeakValue - normalizedTheoreticalPeakValue;
//sumOfSquaredResiduals += Math.Pow(residualDifference, 2);
sumOfSquaredResiduals += Math.Abs(residualDifference);
numPointsTested++;
}
var fitScore = 1 - sumOfSquaredResiduals / numPointsTested;
//Console.WriteLine(fitScore);
//PeakWriter.Write(xValues, yValues1, yValues2);
return(fitScore);
}
