| public CalculateDistribuition ( ChemicalFormula formula, int topNPeaks = int.MaxValue, Normalization normalization = Normalization.Sum ) : MZSpectrum | ||
| formula | ChemicalFormula | |
| topNPeaks | int | |
| normalization | Normalization | |
| return | MZSpectrum | |
public double[,] GetIsotopicDistribution(double resolution = 0.01, int numberOfIsotopes = int.MaxValue)
{
IsotopicDistribution id = new IsotopicDistribution(resolution);
var spectrum = id.CalculateDistribuition(this, numberOfIsotopes, IsotopicDistribution.Normalization.BasePeak);
return(spectrum.ToArray());
}
/// <summary>
///
/// </summary>
/// <param name="argCompond"></param>
/// <param name="argTheoreticalMonoIdx"></param>
/// <param name="argIntensities"></param>
/// <returns></returns>
public static double IntensityNormalizationFactorByIsotope(COL.GlycoLib.GlycanCompound argCompond, int argNumOfLabelingSite, double[] argIntensities, float argPurity)
{
ChemicalFormula MonoChemFormula = new ChemicalFormula();
MonoChemFormula.Add("C", argCompond.Carbon+argCompond.Carbon13);
MonoChemFormula.Add("H", argCompond.Hydrogen+argCompond.Deuterium);
MonoChemFormula.Add("O", argCompond.Oxygen);
//if (argCompond.Carbon13 != 0)
//{
// MonoChemFormula.Add("C{13}", argCompond.Carbon13);
//}
//if (argCompond.Deuterium != 0)
//{
// MonoChemFormula.Add("D", argCompond.Deuterium);
//}
if (argCompond.Sodium != 0)
{
MonoChemFormula.Add("Na", argCompond.Sodium);
}
if (argCompond.Nitrogen != 0)
{
MonoChemFormula.Add("N", argCompond.Nitrogen);
}
IsotopicDistribution ID = new IsotopicDistribution();
MZPeak[] Peaks= ID.CalculateDistribuition(MonoChemFormula,7, IsotopicDistribution.Normalization.BasePeak).GetPeaks().ToArray();
double[] isotopeRatio = new double[7];
for (int i = 0; i < 7; i++)
{
isotopeRatio[i] = Peaks[i].Intensity;
}
double[] CorrectedIntensities = (double[] )argIntensities.Clone();
//Isotope Correction
for (int i = 0; i <= 2; i++)
{
double Ratio = CorrectedIntensities[i]/ isotopeRatio[0];
for (int j = i; j < 7; j++)
{
CorrectedIntensities[j] = CorrectedIntensities[j] - (isotopeRatio[j-i] * Ratio );
}
}
double isotopeCorrectionFactor = CorrectedIntensities[3] / argIntensities[3];
// Purity Correction
//double PurityCorrection = Math.Pow(argPurity, argNumOfLabelingSite);
return isotopeCorrectionFactor;
}