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); }