Beispiel #1
0
        public void CZE_RetentionTime_Test()
        {
            CZE testCZE = new CZE(1, 1);

            double expElutionTime = 1;
            double expMu          = Math.Round(testCZE.ExperimentalElectrophoreticMobility(expElutionTime), 0);

            Assert.AreEqual(expMu, 16666667);
            double theoreticalElutionTime = testCZE.TheoreticalElutionTime(expMu);

            Assert.AreEqual(Math.Round(expElutionTime, 5), Math.Round(theoreticalElutionTime, 5));


            for (int i = 0; i < _peptidesCZE.GetLength(0); i++)
            {
                var    peptide  = new PeptideWithSetModifications((string)_peptidesCZE[i, 0], new Dictionary <string, Modification>());
                object obj      = _peptidesCZE[i, 1];
                double expected = (double)_peptidesCZE[i, 1];
                double actual   = CZE.PredictedElectrophoreticMobility(peptide.BaseSequence, peptide.MonoisotopicMass);

                // Round the returned value to match the values presented
                // in the supporting information of the SSRCalc 3 publication.
                // First cast to float, since the added precision of the double
                // caused the double representation of 12.805 to round to 12.80
                // instead of 12.81.  When diffed with 12.81 the result was
                // 0.005000000000002558.
                double actualRound = Math.Round((float)actual, 2);

                // Extra conditional added to improve debugging of issues.
                if (Math.Abs(expected - actual) > 0.005)
                {
                    Assert.AreEqual(expected, actualRound, "Peptide {0}", peptide);
                }
            }
        }
Beispiel #2
0
        public static void TestElectrophoreticMobilityPredictions()
        {
            CZE testCZE = new CZE();

            double expMu = Math.Round(testCZE.ExperimentalElectrophoreticMobility(1, 1, 1), 0);

            Assert.AreEqual(expMu, 16666667);



            double predMu = Math.Round(testCZE.PredictedElectrophoreticMobility("ATPATEESTVPATQSSALPAAK", 2127.0708), 0);

            Assert.AreEqual(predMu, 12);
        }