public void compareTomIsotopicDist_with_Mercury()
{
double mz = 1154.98841279744; //mono MZ
int chargestate = 2;
double fwhm = 0.0290254950523376; //from second peak of isotopic profile
double monoMass = 1154.98841279744 * chargestate - chargestate * 1.00727649;
double resolution = mz / fwhm;
MercuryDistributionCreator distcreator = new MercuryDistributionCreator();
distcreator.CreateDistribution(monoMass, chargestate, resolution);
distcreator.getIsotopicProfile();
Assert.AreEqual(8, distcreator.IsotopicProfile.GetNumOfIsotopesInProfile());
StringBuilder sb = new StringBuilder();
TestUtilities.ReportIsotopicProfileData(sb, distcreator.IsotopicProfile);
IsotopicProfile cluster = TomIsotopicPattern.GetAvnPattern(monoMass, false);
sb.Append(Environment.NewLine);
TestUtilities.ReportIsotopicProfileData(sb, cluster);
Console.Write(sb.ToString());
}
public void getpeaksFromDistributionTest1()
{
double mz = 1154.98841279744; //mono MZ
int chargestate = 2;
double fwhm = 0.0290254950523376; //from second peak of isotopic profile
double monoMass = 1154.98841279744 * chargestate - chargestate * 1.00727649;
double resolution = mz / fwhm;
MercuryDistributionCreator distcreator = new MercuryDistributionCreator();
distcreator.CreateDistribution(monoMass, chargestate, resolution);
distcreator.getIsotopicProfile();
Assert.AreEqual(8, distcreator.IsotopicProfile.GetNumOfIsotopesInProfile());
StringBuilder sb = new StringBuilder();
TestUtilities.ReportIsotopicProfileData(sb, distcreator.IsotopicProfile);
Console.Write(sb.ToString());
}
public void test1()
{
MassTag mt = new MassTag();
mt.ID = 56488;
mt.MonoIsotopicMass = 2275.1694779;
mt.PeptideSequence = "TTPSIIAYTDDETIVGQPAKR";
mt.NETVal = 0.3520239f;
mt.CreatePeptideObject();
mt.ChargeState = 2;
Run run = new XCaliburRun();
ResultCollection rc = new ResultCollection(run);
rc.Run.CurrentMassTag = mt;
Task theorGen = new TomTheorFeatureGenerator();
theorGen.Execute(rc);
mt.CalculateMassesForIsotopicProfile(mt.ChargeState);
MercuryDistributionCreator distcreator = new MercuryDistributionCreator();
distcreator.CreateDistribution(mt.MonoIsotopicMass, mt.ChargeState, 40000);
distcreator.getIsotopicProfile();
TestUtilities.DisplayIsotopicProfileData(mt.IsotopicProfile);
//TestUtilities.DisplayIsotopicProfileData(distcreator.IsotopicProfile);
Assert.AreEqual(7, mt.IsotopicProfile.Peaklist.Count);
Assert.AreEqual(1138.59201544m, (decimal)mt.IsotopicProfile.Peaklist[0].XValue);
Assert.AreEqual((1138.59201544m + 1.00235m / 2m), (decimal)mt.IsotopicProfile.Peaklist[1].XValue);
}