def test_priorityAssignment():
MSParameters.molecular_search.error_method = 'None'
MSParameters.molecular_search.min_ppm_error = -3
MSParameters.molecular_search.max_ppm_error = 5
MSParameters.molecular_search.mz_error_range = 1
MSParameters.molecular_search.isProtonated = True
MSParameters.molecular_search.isRadical= True
MSParameters.molecular_search.isAdduct= False
usedatoms = {'C': (1,100) , 'H': (4,200), 'O': (1,10)}
MSParameters.molecular_search.usedAtoms = usedatoms
mass_spec_obj = create_mass_spectrum()
mass_spec_obj.process_mass_spec()
assignOx = OxygenPriorityAssignment(mass_spec_obj)
assignOx.run()
#test classification
mass_spec_obj.percentile_assigned()
mass_spectrum_by_classes = HeteroatomsClassification(mass_spec_obj)
mass_spectrum_by_classes.plot_ms_assigned_unassigned()
mass_spectrum_by_classes.atoms_ratio_all("H", "C")
mass_spectrum_by_classes.atoms_ratio_all("H", "C")
def test_heteroatoms_classification():
MSParameters.molecular_search.error_method = 'None'
MSParameters.molecular_search.min_ppm_error = -10
MSParameters.molecular_search.max_ppm_error = 10
MSParameters.molecular_search.mz_error_range = 1
MSParameters.molecular_search.isProtonated = True
MSParameters.molecular_search.isRadical= False
MSParameters.molecular_search.isAdduct= False
MSParameters.molecular_search.usedAtoms['C'] = (1, 100)
MSParameters.molecular_search.usedAtoms['H'] = (4, 200)
MSParameters.molecular_search.usedAtoms['O'] = (1, 18)
#MSParameters.molecular_search.usedAtoms = usedatoms
mass_spec_obj = create_mass_spectrum()
assignOx = SearchMolecularFormulas(mass_spec_obj).run_worker_mass_spectrum()
#test classification
mass_spec_obj.percentile_assigned()
mass_spectrum_by_classes = HeteroatomsClassification(mass_spec_obj)
mass_spectrum_by_classes.plot_ms_assigned_unassigned()
mass_spectrum_by_classes.atoms_ratio_all("H", "C")
mass_spectrum_by_classes.dbe_all()
mass_spectrum_by_classes.carbon_number_all()
mass_spectrum_by_classes.abundance_assigned()
mass_spectrum_by_classes.mz_exp_assigned()
mass_spectrum_by_classes.abundance_count_percentile(Labels.unassigned)
mass_spectrum_by_classes.peaks_count_percentile(Labels.unassigned)