public void TestExperiment()
{
var spExp = new IsotopePattern(new[]
{
new IsotopeContainer(762.6006, 124118304),
new IsotopeContainer(763.6033, 57558840),
new IsotopeContainer(764.6064, 15432262),
});
spExp.MonoIsotope = spExp.Isotopes[0];
spExp.Charge = 1.0;
var formula = MolecularFormulaManipulator.GetMajorIsotopeMolecularFormula("C42H85NO8P", CDK.Builder);
var isotopeGe = new IsotopePatternGenerator(0.01);
var patternIsoPredicted = isotopeGe.GetIsotopes(formula);
var is_ = new IsotopePatternSimilarity();
var score = is_.Compare(spExp, patternIsoPredicted);
Assert.AreEqual(0.97, score, .01);
}
public void TestCompareIsotopePatternIsotopePattern()
{
var is_ = new IsotopePatternSimilarity();
IsotopePattern spExp = new IsotopePattern(new[]
{
new IsotopeContainer(156.07770, 1),
new IsotopeContainer(157.07503, 0.0004),
new IsotopeContainer(157.08059, 0.0003),
new IsotopeContainer(158.08135, 0.002),
});
spExp.MonoIsotope = spExp.Isotopes[0];
var formula = MolecularFormulaManipulator.GetMajorIsotopeMolecularFormula("C6H10N3O2", builder);
var isotopeGe = new IsotopePatternGenerator(0.1);
var patternIsoPredicted = isotopeGe.GetIsotopes(formula);
var patternIsoNormalize = IsotopePatternManipulator.Normalize(patternIsoPredicted);
var score = is_.Compare(spExp, patternIsoNormalize);
Assert.AreNotSame(0.0, score);
}
public void TestSelectingMF()
{
var is_ = new IsotopePatternSimilarity();
IsotopePattern spExp = new IsotopePattern(new[]
{
new IsotopeContainer(156.07770, 1),
new IsotopeContainer(157.07503, 0.0101),
new IsotopeContainer(157.08059, 0.074),
new IsotopeContainer(158.08135, 0.0024),
});
spExp.MonoIsotope = spExp.Isotopes[0];
spExp.Charge = 1;
double score = 0;
string mfString = "";
string[] listMF = { "C4H8N6O", "C2H12N4O4", "C3H12N2O5", "C6H10N3O2", "CH10N5O4", "C4H14NO5" };
for (int i = 0; i < listMF.Length; i++)
{
IMolecularFormula formula = MolecularFormulaManipulator.GetMajorIsotopeMolecularFormula(listMF[i], builder);
IsotopePatternGenerator isotopeGe = new IsotopePatternGenerator(0.01);
IsotopePattern patternIsoPredicted = isotopeGe.GetIsotopes(formula);
IsotopePattern patternIsoNormalize = IsotopePatternManipulator.Normalize(patternIsoPredicted);
double tempScore = is_.Compare(spExp, patternIsoNormalize);
if (score < tempScore)
{
mfString = MolecularFormulaManipulator.GetString(formula);
score = tempScore;
}
}
Assert.AreEqual("C6H10N3O2", mfString);
}
