public void GetEmpiricalFormulaForPeptideSequenceTest1()
{
var utils = new PeptideUtils();
var testSequence1 = "SAMPLER";
var testSequence2 = "GRDIESLYSR";
var testSequence3 = "ANKYLSRRH";
var testSequence4 = "ARNDCEQGHILKMFPSTWYV";
Assert.AreEqual("C33H58N10O11S", utils.GetEmpiricalFormulaForPeptideSequence(testSequence1));
Assert.AreEqual(802.40071m, (decimal)Math.Round(utils.GetMonoIsotopicMassForPeptideSequence(testSequence1), 5));
Assert.AreEqual(1194.59929m, (decimal)Math.Round(utils.GetMonoIsotopicMassForPeptideSequence(testSequence2), 5));
Assert.AreEqual("C107H159N29O30S2", utils.GetEmpiricalFormulaForPeptideSequence(testSequence4));
Console.WriteLine(utils.GetEmpiricalFormulaForPeptideSequence(testSequence3));
//note: masses were also confirmed at MacCoss's site: http://proteome.gs.washington.edu/cgi-bin/aa_calc.pl
}
public void GetEmpiricalFormulaForPeptideSequenceTest2()
{
var utils = new PeptideUtils();
var testSequence1 = "IPNFWVTTFVNHPQVSALLGEEDEEALHYLTR";
var testSequence2 = "K.IPNFWVTTFVNHPQVSALLGEEDEEALHYLTR*.V";
var empiricalFormula1 = utils.GetEmpiricalFormulaForPeptideSequence(testSequence1);
var empiricalFormula2 = utils.GetEmpiricalFormulaForPeptideSequence(testSequence2);
Assert.AreEqual(empiricalFormula1, empiricalFormula2);
Assert.AreEqual((decimal)Math.Round(utils.GetMonoIsotopicMassForPeptideSequence(testSequence1), 5), (decimal)Math.Round(utils.GetMonoIsotopicMassForPeptideSequence(testSequence2), 5));
}
public void TempTest1()
{
var code = "FEQDGENYTGTIDGNMGAYAR";
var peptideUtils = new PeptideUtils();
var empiricalFormula = peptideUtils.GetEmpiricalFormulaForPeptideSequence(code);
var monomass = peptideUtils.GetMonoIsotopicMassForPeptideSequence(code);
var mztheo = monomass / 2 + DeconTools.Backend.Globals.PROTON_MASS;
Console.WriteLine(monomass + "\t" + mztheo);
var formula = EmpiricalFormulaUtilities.ParseEmpiricalFormulaString("H(3) C(2) N O");
var revisedFormula = EmpiricalFormulaUtilities.GetEmpiricalFormulaFromElementTable(formula);
var iodoMass = EmpiricalFormulaUtilities.GetMonoisotopicMassFromEmpiricalFormula(revisedFormula);
Console.WriteLine("iodomass= " + iodoMass);
}