public void CalculateO18_charge1() { EmassProfileBuilder builder = new EmassProfileBuilder(@TestContext.CurrentContext.TestDirectory + "/../../../data//ISOTOPE.DAT"); AtomComposition light = new AtomComposition("C45H73N13O13"); var res = builder.GetProfile(light, 1, 5); var max = res.Max(m => m.Intensity); Console.WriteLine("nature"); foreach (var r in res) { Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz - Atom.H.MonoMass, r.Intensity * 100 / max); } }
public void CalculateO18() { EmassProfileBuilder builder = new EmassProfileBuilder(@TestContext.CurrentContext.TestDirectory + "/../../../data//ISOTOPE.DAT"); AtomComposition light = new AtomComposition("C45H73N13O13"); var res = builder.GetProfile(light, 2, 5); Console.WriteLine("nature"); foreach (var r in res) { Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity); } AtomComposition O181 = new AtomComposition("(O18)1C45H73N13O12"); var resH = builder.GetProfile(O181, 2, 5); Console.WriteLine("O181"); foreach (var r in resH) { Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity); } AtomComposition O182 = new AtomComposition("(O18)2C45H73N13O11"); var resH2 = builder.GetProfile(O182, 2, 5); Console.WriteLine("O182"); foreach (var r in resH2) { Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity); } Console.WriteLine(string.Format("O18 - O16 = {0:0.0000}", Atom.O18.MonoMass - Atom.O.MonoMass)); Console.WriteLine(string.Format("2 * (C13 - C12) = {0:0.0000}", 2 * (Atom.C13.MonoMass - Atom.C.MonoMass))); Console.WriteLine(string.Format("O18 - O181, ppm = {0:0.00}ppm", PrecursorUtils.mz2ppm(res[0].Mz, resH[0].Mz - res[2].Mz))); Console.WriteLine(string.Format("O18 - O182, ppm = {0:0.00}ppm", PrecursorUtils.mz2ppm(res[0].Mz, resH2[0].Mz - res[4].Mz))); Console.WriteLine(string.Format("O181- O182, ppm = {0:0.00}ppm", PrecursorUtils.mz2ppm(resH[0].Mz, resH2[0].Mz - resH[2].Mz))); }
public void Calculate() { var calc = new EmassCalculator(@TestContext.CurrentContext.TestDirectory + "/../../../data//ISOTOPE.DAT"); EmassProfileBuilder builder = new EmassProfileBuilder(); AtomComposition light = new AtomComposition("C45H73N13O13"); var res = builder.GetProfile(light, 2, 4); Console.WriteLine("light"); foreach (var r in res) { Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity); } AtomComposition heavy = new AtomComposition("(C13)6(N15)4C39H73N9O13"); var resH = builder.GetProfile(heavy, 2, 4); Console.WriteLine("heavy"); foreach (var r in resH) { Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity); } }