public IsotopicProfile GetN15IsotopicProfile(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 numNitrogens = mt.GetAtomCountForElement("N");
var labeledTheorProfile = _TomIsotopicPatternGenerator.GetIsotopePattern(mt.EmpiricalFormula, _TomIsotopicPatternGenerator.aafN15Isos);
addMZInfoToTheorProfile(mt.IsotopicProfile, labeledTheorProfile, numNitrogens, mt.ChargeState);
PeakUtilities.TrimIsotopicProfile(labeledTheorProfile, lowpeakCutoff);
labeledTheorProfile.ChargeState = mt.ChargeState;
return(labeledTheorProfile);
}
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);
}
