/// <summary>
/// Combine isotope pattern
/// </summary>
/// <param name="argNumberPermethlationSite"></param>
/// <param name="argStartPurity"></param>
/// <param name="argIntensities"></param>
/// <returns></returns>
public static float Estimater3(COL.GlycoLib.GlycanCompound argCompond, int argTheoreticalMonoIdx, float[] argIntensities)
{
double[] isotopeRatio = new double[argIntensities.Length];
for (int i = 0; i < isotopeRatio.Length; i++)
{
isotopeRatio[i] = 0;
}
ChemicalFormula MonoChemFormula = new ChemicalFormula();
MonoChemFormula.Add("C", argCompond.Carbon);
MonoChemFormula.Add("H", argCompond.Hydrogen);
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);
}
double[] IsotopeDist = MonoChemFormula.GetIsotopicDistribution(10);
return(0.0f);
}
/// <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);
}
