private static void IsotopologueExample() { var iso1 = new Isotopologue("One", ModificationSites.K); iso1.AddModification(new ChemicalFormulaModification("C1", "Sample 1")); iso1.AddModification(new ChemicalFormulaModification("C2", "Sample 2")); var iso2 = new Isotopologue("Two", ModificationSites.R); iso2.AddModification(new ChemicalFormulaModification("C3", "Sample 3")); iso2.AddModification(Modification.Empty); Peptide peptide = new Peptide("DEREK"); peptide.SetModification(iso1); peptide.SetModification(iso2); foreach (var iso in peptide.GenerateIsotopologues()) { Console.WriteLine(iso + ", " + iso.MonoisotopicMass); } }