public static XYData GetTheorPeakData(double centerXValue, double peakHeight, double peakWidth, int numPointsPerPeak)
{
var xydata = new XYData();
var one_over_sqrt_of_2_pi = 0.3989423;
var sigma = peakWidth / 2.35; // width@half-height = 2.35σ (Gaussian peak theory)
var sixsigma = 3 * peakWidth;
var mz_per_point = sixsigma / (double)(numPointsPerPeak - 1);
var startPoint = 0 - (numPointsPerPeak - 1) / 2;
var stopPoint = 0 + (numPointsPerPeak - 1) / 2;
xydata.Xvalues = new double[numPointsPerPeak];
xydata.Yvalues = new double[numPointsPerPeak];
var counter = 0;
for (var i = startPoint; i <= stopPoint; i++)
{
var mz = centerXValue + mz_per_point * (i);
var intens = (1 / sigma) * one_over_sqrt_of_2_pi * Math.Exp(-1 * ((mz - centerXValue) * (mz - centerXValue)) / (2 * sigma * sigma));
xydata.Xvalues[counter] = mz;
xydata.Yvalues[counter] = intens;
counter++;
}
xydata.NormalizeYData();
for (var i = 0; i < xydata.Yvalues.Length; i++)
{
xydata.Yvalues[i] = xydata.Yvalues[i] * peakHeight;
}
return(xydata);
}
private bool AlignAndFillArraysToCorrelate(XYData chromxydataPeak1, XYData chromxydataPeak2, out double[] arrayToCorrelatePeak1, out double[] arrayToCorrelatePeak2)
{
arrayToCorrelatePeak1 = null;
arrayToCorrelatePeak2 = null;
chromxydataPeak1.NormalizeYData();
chromxydataPeak2.NormalizeYData();
//Console.WriteLine("chromxydataPeak1");
//chromxydataPeak1.Display();
//Console.WriteLine("chromxydataPeak2");
//chromxydataPeak2.Display();
var lowestFramePeak1 = chromxydataPeak1.Xvalues.Min();
var lowestFramePeak2 = chromxydataPeak2.Xvalues.Min();
var highestFramePeak1 = chromxydataPeak1.Xvalues.Max();
var highestFramePeak2 = chromxydataPeak2.Xvalues.Max();
var minX = Math.Max(lowestFramePeak1, lowestFramePeak2);
var maxX = Math.Min(highestFramePeak1, highestFramePeak2);
var Overlap = (minX < maxX);
if (!Overlap)
{
return(false);
}
var chromPeak1StartIndex = chromxydataPeak1.GetClosestXVal(minX);
var chromPeak2StartIndex = chromxydataPeak2.GetClosestXVal(minX);
var chromPeak1StopIndex = chromxydataPeak1.GetClosestXVal(maxX);
var chromPeak2StopIndex = chromxydataPeak2.GetClosestXVal(maxX);
arrayToCorrelatePeak1 = new double[chromPeak1StopIndex - chromPeak1StartIndex + 1];
arrayToCorrelatePeak2 = new double[chromPeak2StopIndex - chromPeak2StartIndex + 1];
for (int i = chromPeak1StartIndex, j = 0; i <= chromPeak1StopIndex; i++, j++)
{
arrayToCorrelatePeak1[j] = chromxydataPeak1.Yvalues[i];
}
for (int i = chromPeak2StartIndex, j = 0; i <= chromPeak2StopIndex; i++, j++)
{
arrayToCorrelatePeak2[j] = chromxydataPeak2.Yvalues[i];
}
if (arrayToCorrelatePeak1.Length < 5 || arrayToCorrelatePeak2.Length < 5)
{
return(false);
}
return(true);
}