public void getN15IsotopicProfileTest1()
{
var isIt = isotopicDistributionCalculator.IsSetToLabeled;
var utils = new PeptideUtils();
//string formula = utils.GetEmpiricalFormulaForPeptideSequence("SAMPLERPAMPLERSAMPLERPAMPLERSAMPLERPAMPLERSAMPLERPAMPLER");
var formula = utils.GetEmpiricalFormulaForPeptideSequence("SAMPLERPAMPLERSAMPLERPAMPLER");
var numNitrogens = utils.GetNumAtomsForElement("N", formula);
var iso1 = isotopicDistributionCalculator.GetIsotopePattern(formula);
PeakUtilities.TrimIsotopicProfile(iso1, 0.001);
TestUtilities.DisplayIsotopicProfileData(iso1);
isotopicDistributionCalculator.SetLabeling("N", 14, 0.02, 15, 0.98);
var iso2 = isotopicDistributionCalculator.GetIsotopePattern(formula);
//PeakUtilities.TrimIsotopicProfile(iso2, 0.001);
isotopicDistributionCalculator.ResetToUnlabeled();
var iso3 = isotopicDistributionCalculator.GetIsotopePattern(formula);
PeakUtilities.TrimIsotopicProfile(iso3, 0.001);
Console.WriteLine();
TestUtilities.DisplayIsotopicProfileData(iso2);
for (var i = 0; i < iso1.Peaklist.Count; i++)
{
Assert.AreEqual((decimal)Math.Round(iso1.Peaklist[i].Height, 4), (decimal)Math.Round(iso3.Peaklist[i].Height, 4));
}
Console.WriteLine();
TestUtilities.DisplayIsotopicProfileData(iso3);
Console.WriteLine("Num nitrogens= " + numNitrogens);
}
public IsotopicProfile GetN15IsotopicProfile2(TargetBase mt, double lowPeakCutoff)
{
Check.Require(mt != null, "Mass tag not defined");
Check.Require(mt.IsotopicProfile != null, "Mass tag's theor isotopic profile not defined");
Check.Require(mt.ChargeState != 0, "Can't have a charge state of '0'");
var nitrogenCount = mt.GetAtomCountForElement("N");
_isotopicDistributionCalculator.SetLabeling("N", N14ISOTOPE_NUMBER, this.N14LabelingAmount, N15ISOTOPE_NUMBER, this.N15LabelingAmount);
var labeledTheorProfile = _isotopicDistributionCalculator.GetIsotopePattern(mt.EmpiricalFormula);
addMZInfoToTheorProfile(mt.IsotopicProfile, labeledTheorProfile, nitrogenCount, mt.ChargeState);
_isotopicDistributionCalculator.ResetToUnlabeled();
PeakUtilities.TrimIsotopicProfile(labeledTheorProfile, lowPeakCutoff);
labeledTheorProfile.ChargeState = mt.ChargeState;
return(labeledTheorProfile);
}