/// <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>
/// 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;
}