def test_get_mz(self):
m1 = Molecule(name='test', sum_formula="C1H2O3")
m1.save()
a1 = Adduct(nM=1, delta_formula='-H', charge=-1)
a1.save()
s1 = Standard(molecule=m1)
s1.save()
self.assertEqual(Standard.objects.all().count(), 1)
self.assertAlmostEqual(s1.molecule.get_mz(a1), 60.99311, places=4)
def test_xic_and_standard_and_adduct(self):
# create some datasets
d1 = Dataset(name='Dataset1')
d1.save()
a1 = Adduct(nM=1, delta_formula='-H', charge=-1)
a1.save()
m1 = Molecule(name='TestMolecule1', sum_formula="C1H2O3")
m1.save()
s1 = Standard(molecule=m1, inventory_id="0")
s1.save()
# create some xics
x1 = Xic(mz=60.993, dataset=d1)
xic = [1.0, 2.0, 3.0, 4.0, 5.0]
x1.set_xic(xic)
x1.standard = s1
x1.adduct = a1
x1.save()
self.assertEqual(Xic.objects.all().count(), 1)
self.assertEqual(Dataset.objects.all().count(), 1)
self.assertEqual(Standard.objects.all().count(), 1)
# mass check
with self.assertRaises(ValueError):
x1.mz = 123.993
x1.save()
x1.check_mass()
def test_xic_mass_filter(self):
d1 = Dataset(name='dataset')
d1.save()
mz = 60.993
# three larger
Xic(mz=mz + 5., dataset=d1).save()
Xic(mz=mz + 10., dataset=d1).save()
Xic(mz=mz + 15., dataset=d1).save()
# three approx equal
Xic(mz=mz + 0.005, dataset=d1).save()
Xic(mz=mz + 0.0, dataset=d1).save()
Xic(mz=mz - 0.0015, dataset=d1).save()
# three smaller
Xic(mz=mz - 5., dataset=d1).save()
Xic(mz=mz - 10., dataset=d1).save()
Xic(mz=mz - 15., dataset=d1).save()
# three approx equal from another dataset
d2 = Dataset(name='dataset2')
d2.save()
Xic(mz=mz + 0.005, dataset=d2).save()
Xic(mz=mz + 0.0, dataset=d2).save()
Xic(mz=mz - 0.0015, dataset=d2).save()
self.assertEqual(Xic.objects.all().count(), 12)
xics = Xic.objects.all().filter(dataset=d1).filter(mz__gte=mz + 0.01).filter(mz__lte=mz - 0.01)
self.assertEqual(xics.objects.all().count(), 3)
def test_add_xic(self):
m1 = Molecule(name='TestMolecule1', sum_formula="C1H2O3")
m1.save()
s1 = Standard(molecule=m1, inventory_id="0")
s1.save()
a1 = Adduct(nM=1, delta_formula='+H+K', charge=-2)
a1.save()
d1 = Dataset(name='Dataset1')
d1.save()
d1.standards_present.add(s1)
d1.adducts_present.add(a1)
x1 = Xic(mz='0.0', dataset=d1)
xic = [1.0, 2.0, 3.0, 4.0, 5.0]
x1.set_xic(xic)
x1.save()
self.assertEqual(Xic.objects.all().count(), 1)
np.testing.assert_array_almost_equal(xic, x1.xic)
def test_add_dataset(self):
# create standards
m1 = Molecule(name='TestMolecule1', sum_formula="C1H2O3")
m1.save()
m2 = Molecule(name='TestMolecule1', sum_formula="C2H2O3")
m2.save()
s1 = Standard(molecule=m1, inventory_id="0")
s1.save()
s2 = Standard(molecule=m2, inventory_id="1")
s2.save()
# create adduct
a1 = Adduct(nM=1, delta_formula='+H+K', charge=-2)
a1.save()
# create a dataset
d1 = Dataset(name='Dataset1')
d1.save()
d1.standards_present.add(s1)
d1.standards_present.add(s2)
d1.adducts_present.add(a1)
self.assertEqual(Dataset.objects.all().count(), 1)
self.assertEqual(Dataset.objects.all()[0].standards_present.count(), 2)