def test_molecular_formula_search_db():
MSParameters.molecular_search.isAdduct = False
MSParameters.molecular_search.isRadical = False
mass_spec_obj = create_mass_spectrum()
time1 = time.time()
SearchMolecularFormulas(mass_spec_obj, first_hit=True).run_worker_mass_spectrum()
print('searching molecular formulas took %.3f seconds' % (time.time() - time1))
i = 0
j = 0
error = list()
mass = list()
abundance = list()
for mspeak in mass_spec_obj.sort_by_abundance():
if mspeak.is_assigned:
i += 1
for mformula in mspeak:
mass.append(mspeak.mz_exp)
error.append(mformula.mz_error)
abundance.append(mspeak.abundance)
else:
j += 1
pass
print('%i peaks assigned and %i peaks not assigned' % (i, j))
def test_run_molecular_formula_search():
MSParameters.molecular_search.usedAtoms['F'] = (0,0)
MSParameters.molecular_search.usedAtoms['P'] = (0,0)
MSParameters.molecular_search.usedAtoms['Cl'] = (0,0)
MSParameters.molecular_search.isAdduct = False
MSParameters.molecular_search.isRadical = False
MSParameters.molecular_search.used_atom_valences['P'] = 0
MSParameters.molecular_search.used_atom_valences['F'] = 0
MSParameters.molecular_search.used_atom_valences['Cl'] = 0
mz = [215.09269]
abundance = [1]
rp, s2n = [1] ,[1]
dataname = 'one peak'
mass_spectrum_obj = ms_from_array_centroid(mz, abundance, rp, s2n, dataname)
SearchMolecularFormulas(mass_spectrum_obj).run_worker_ms_peaks([mass_spectrum_obj[0]])
ms_peak = mass_spectrum_obj[0]
print(ms_peak.mz_exp)
if ms_peak.is_assigned:
for formula in ms_peak:
print(formula.string_formated, formula.mz_error)
def search_ms1_data(icrfile: str, dict_metal_eicdata: Dict[str, EIC_Data],
parameters: LCMSParameters):
'''place holder for parsing and search LC FT-MS data'''
lcms_obj, parser = run_thermo(icrfile, parameters)
tic_data, ax_tic = lcms_obj.get_tic(ms_type='MS !d',
peak_detection=True,
smooth=False,
plot=True)
plt.show()
for metal, eic_data in dict_metal_eicdata.items():
print(metal, eic_data.apexes)
for peak_indexex in eic_data.apexes:
ftms_scans_index = ([
find_nearest_scan(eic_data.time[i], tic_data)
for i in peak_indexex
])
ftms_scans = [tic_data.scans[i] for i in ftms_scans_index]
ftms_times = [tic_data.time[i] for i in ftms_scans_index]
retention_time = tic_data.time[ftms_scans_index[1]]
print(ftms_scans)
print(ftms_times)
parser.chromatogram_settings.start_scan = ftms_scans[0]
parser.chromatogram_settings.end_scan = ftms_scans[-1]
mass_spec = parser.get_average_mass_spectrum_in_scan_range(
auto_process=False)
mass_spec.retention_time = retention_time
mass_spec.settings = parameters.mass_spectrum
mass_spec.molecular_search_settings = parameters.ms1_molecular_search
mass_spec.mspeaks_settings = parameters.ms_peak
mass_spec.process_mass_spec()
metal_atom = ''.join(i for i in metal if not i.isdigit())
mass_spec.molecular_search_settings.usedAtoms[metal_atom] = (1, 1)
mass_spec.plot_profile_and_noise_threshold()
SearchMolecularFormulas(
mass_spec, first_hit=False).run_worker_mass_spectrum()
mass_spec.molecular_search_settings.usedAtoms[metal_atom] = (0, 0)
mass_spec.percentile_assigned(report_error=True)
print(metal)
filename = '{}_rt{}_{}'.format(metal, retention_time,
mass_spec.sample_name).replace(
".", "_")
print(filename)
mass_spec.to_csv(filename, write_metadata=False)
def run_molecular_formula_search(mz, out, parameters_filepath):
mz = [mz]
abundance = [1]
rp, s2n = [[1], [1]]
dataname = Path(str(out))
mass_spectrum_obj = ms_from_array_centroid(mz, abundance, rp, s2n,
dataname)
parameter_from_json.load_and_set_parameters_ms(
mass_spectrum_obj, parameters_path=parameters_filepath)
mass_spectrum_obj.molecular_search_settings.use_min_peaks_filter = False
mass_spectrum_obj.molecular_search_settings.use_min_peaks_filter = 10
mass_spectrum_obj.molecular_search_settings.use_isotopologue_filter = False
click.echo('Searching for molecular formulas within %.3f and %.3f ppm' %
(mass_spectrum_obj.molecular_search_settings.min_ppm_error,
mass_spectrum_obj.molecular_search_settings.max_ppm_error))
SearchMolecularFormulas(mass_spectrum_obj,
find_isotopologues=True).run_worker_ms_peaks(
[mass_spectrum_obj[0]])
ms_peak = mass_spectrum_obj[0]
if ms_peak:
header = [
'Molecular Formula', 'Calculated m/z', 'Mass Error', 'DBE',
'Ion Type'
]
results = []
for formula in ms_peak:
results.append([
formula.to_string, formula.mz_calc, formula.mz_error,
formula.dbe, formula.ion_type
])
click.echo(tabulate(results,
headers=header,
floatfmt=("s", ".5f", ".5f", ".1f", "s")),
file=out)
click.echo('', file=out)
else:
click.echo(
"Could not find a possible molecular formula match for the m/z %.5f"
% mz[0],
file=out)
click.echo('', file=out)
def search_sox(mass_spectrum_obj):
filter_by_resolving_power()
MSParameters.molecular_search.usedAtoms['O'] = (1, 10)
MSParameters.molecular_search.usedAtoms['N'] = (0, 0)
MSParameters.molecular_search.usedAtoms['S'] = (1, 3)
MSParameters.molecular_search.usedAtoms['Cl'] = (0, 0)
SearchMolecularFormulas(mass_spectrum_obj, first_hit=True).run_worker_mass_spectrum()
def assign_mf_pox(mass_spectrum_obj):
MSParameters.molecular_search.usedAtoms['O'] = (4, 20)
MSParameters.molecular_search.usedAtoms['N'] = (0, 0)
MSParameters.molecular_search.usedAtoms['S'] = (0, 0)
MSParameters.molecular_search.usedAtoms['Cl'] = (0,0)
MSParameters.molecular_search.usedAtoms['P'] = (1, 1)
MSParameters.molecular_search.isProtonated = True
MSParameters.molecular_search.isRadical = True
MSParameters.molecular_search.isAdduct = True
SearchMolecularFormulas(mass_spectrum_obj, first_hit=True).run_worker_mass_spectrum()
def run_assignment(file_location):
# mass_spectrum = run_bruker(file_location)
# mass_spectrum = get_masslist(file_location)
mass_spectrum = run_thermo(file_location)
mass_spectrum.molecular_search_settings.error_method = 'None'
mass_spectrum.molecular_search_settings.min_ppm_error = -5
mass_spectrum.molecular_search_settings.max_ppm_error = 5
mass_spectrum.molecular_search_settings.url_database = None
mass_spectrum.molecular_search_settings.min_dbe = 0
mass_spectrum.molecular_search_settings.max_dbe = 50
mass_spectrum.molecular_search_settings.usedAtoms['C'] = (1, 100)
mass_spectrum.molecular_search_settings.usedAtoms['H'] = (4, 200)
mass_spectrum.molecular_search_settings.usedAtoms['O'] = (1, 30)
mass_spectrum.molecular_search_settings.usedAtoms['N'] = (0, 0)
mass_spectrum.molecular_search_settings.usedAtoms['S'] = (0, 0)
mass_spectrum.molecular_search_settings.usedAtoms['Cl'] = (0, 0)
mass_spectrum.molecular_search_settings.usedAtoms['Br'] = (0, 0)
mass_spectrum.molecular_search_settings.usedAtoms['P'] = (0, 0)
mass_spectrum.molecular_search_settings.usedAtoms['Na'] = (0, 0)
mass_spectrum.molecular_search_settings.isProtonated = True
mass_spectrum.molecular_search_settings.isRadical = False
mass_spectrum.molecular_search_settings.isAdduct = False
# mass_spectrum.filter_by_max_resolving_power(15, 2)
SearchMolecularFormulas(mass_spectrum,
first_hit=False).run_worker_mass_spectrum()
mass_spectrum.percentile_assigned(report_error=True)
mass_spectrum.molecular_search_settings.score_method = "prob_score"
mass_spectrum.molecular_search_settings.output_score_method = "prob_score"
# export_calc_isotopologues(mass_spectrum, "15T_Neg_ESI_SRFA_Calc_Isotopologues")
mass_spectrum_by_classes = HeteroatomsClassification(
mass_spectrum, choose_molecular_formula=True)
mass_spectrum_by_classes.plot_ms_assigned_unassigned()
plt.show()
mass_spectrum_by_classes.plot_mz_error()
plt.show()
mass_spectrum_by_classes.plot_ms_class("O2")
plt.show()
# dataframe = mass_spectrum_by_classes.to_dataframe()
return mass_spectrum
def test_search_imported_ref_files():
mass_spectrum_obj = get_mass_spectrum()
ref_file_location = os.path.join(os.getcwd(), os.path.normcase("tests/tests_data/")) + "SRFA.ref"
mf_references_list = ImportMassListRef(ref_file_location).from_bruker_ref_file()
for mf in mf_references_list:
print(mf.mass, mf.classe)
ms_peaks_assigned = SearchMolecularFormulas(mass_spectrum_obj).search_mol_formulas( mf_references_list, find_isotopologues=False)
assert (len(ms_peaks_assigned)) > 0
def run_assignment(file_location, field_strength=12):
# mass_spectrum = get_masslist(file_location)
mass_spectrum, transient_time = run_bruker(file_location)
set_parameters(mass_spectrum, field_strength=field_strength, pos=False)
mass_spectrum.filter_by_max_resolving_power(field_strength, transient_time)
SearchMolecularFormulas(mass_spectrum,
first_hit=False).run_worker_mass_spectrum()
mass_spectrum.percentile_assigned(report_error=True)
mass_spectrum.molecular_search_settings.score_method = "prob_score"
mass_spectrum.molecular_search_settings.output_score_method = "prob_score"
mass_spectrum.to_csv(mass_spectrum.sample_name, write_metadata=False)
def search_nsox(mass_spectrum_obj):
filter_by_resolving_power()
MSParameters.molecular_search.usedAtoms['O'] = (1, 10)
MSParameters.molecular_search.usedAtoms['N'] = (1, 3)
MSParameters.molecular_search.usedAtoms['S'] = (1, 3)
MSParameters.molecular_search.usedAtoms['Cl'] = (0, 0)
MSParameters.molecular_search.min_dbe = 0
MSParameters.molecular_search.max_dbe = 50
MSParameters.molecular_search.isProtonated = True
MSParameters.molecular_search.isRadical = True
MSParameters.molecular_search.isAdduct = True
SearchMolecularFormulas(mass_spectrum_obj, first_hit=True).run_worker_mass_spectrum()
def find_most_abundant_formula(self, mass_spectrum_obj):
'''
find most abundant using kendrick
Returns
----------
MolecularFormula class obj
most abundant MolecularFormula with the lowest mass error
'''
#need to find a better way to cut off outliners
#import matplotlib.pyplot as plt
#plt.hist(mass_spectrum_obj.abundance, bins=100)
#plt.show()
abundances = mass_spectrum_obj.abundance
abun_mean = average(abundances, axis=0)
abun_std = std(abundances, axis=0)
upper_limit = abun_mean + 7 * abun_std
print(
"Maximum abundance limit = %s and max abundance kendrick cluster = %s"
% (upper_limit, max(mass_spectrum_obj,
key=lambda m: m.abundance).abundance))
mspeak_most_abundant = max(mass_spectrum_obj,
key=lambda m: m.abundance
if m.abundance <= upper_limit else 0)
print("Searching molecular formulas")
SearchMolecularFormulas(mass_spectrum_obj,
self.sql_db).run_worker_ms_peaks(
[mspeak_most_abundant])
print("Finished searching molecular formulas")
if mspeak_most_abundant:
return mspeak_most_abundant.best_molecular_formula_candidate
else:
raise Exception(
"Could not find a possible molecular formula match for the most abundant peak of m/z %.5f"
% mspeak_most_abundant.mz_exp)
def search_sx(mass_spectrum_obj):
#print(len(mass_spectrum_obj), 'before kendrick filter')
filter_by_resolving_power()
#print(len(mass_spectrum_obj), 'after kendrick filter')
#print(len(mass_spectrum_obj), 'after resolving power filter')
MSParameters.molecular_search.usedAtoms['O'] = (0,0)
MSParameters.molecular_search.usedAtoms['N'] = (0, 0)
MSParameters.molecular_search.usedAtoms['S'] = (1, 3)
MSParameters.molecular_search.usedAtoms['Cl'] = (0, 0)
#MSParameters.molecular_search.usedAtoms['F'] = (0, 1)
#MSParameters.molecular_search.usedAtoms['P'] = (0, 0)
MSParameters.molecular_search.min_dbe = 0
MSParameters.molecular_search.max_dbe = 50
SearchMolecularFormulas(mass_spectrum_obj, first_hit=True).run_worker_mass_spectrum()
def run_assignment(file_location):
#mass_spectrum = run_bruker(file_location)
mass_spectrum = get_masslist(file_location)
mass_spectrum.molecular_search_settings.error_method = 'None'
mass_spectrum.molecular_search_settings.min_ppm_error = -1
mass_spectrum.molecular_search_settings.max_ppm_error = 1
mass_spectrum.molecular_search_settings.url_database = "postgres://*****:*****@localhost:5432/molformula"
mass_spectrum.molecular_search_settings.min_dbe = 0
mass_spectrum.molecular_search_settings.max_dbe = 50
mass_spectrum.molecular_search_settings.usedAtoms['C'] = (1, 100)
mass_spectrum.molecular_search_settings.usedAtoms['H'] = (4, 200)
mass_spectrum.molecular_search_settings.usedAtoms['O'] = (1, 22)
mass_spectrum.molecular_search_settings.usedAtoms['N'] = (0, 0)
mass_spectrum.molecular_search_settings.usedAtoms['S'] = (0, 0)
mass_spectrum.molecular_search_settings.usedAtoms['Cl'] = (0, 0)
mass_spectrum.molecular_search_settings.usedAtoms['Br'] = (0, 0)
mass_spectrum.molecular_search_settings.usedAtoms['P'] = (0, 0)
mass_spectrum.molecular_search_settings.usedAtoms['Na'] = (0, 0)
mass_spectrum.molecular_search_settings.isProtonated = True
mass_spectrum.molecular_search_settings.isRadical = False
mass_spectrum.molecular_search_settings.isAdduct = False
#mass_spectrum.filter_by_max_resolving_power(15, 2)
SearchMolecularFormulas(mass_spectrum,
first_hit=False).run_worker_mass_spectrum()
mass_spectrum.percentile_assigned(report_error=True)
mass_spectrum.to_csv("15T_Neg_ESI_SRFA")
export_calc_isotopologues(mass_spectrum,
"15T_Neg_ESI_SRFA_Calc_Isotopologues")
mass_spectrum_by_classes = HeteroatomsClassification(
mass_spectrum, choose_molecular_formula=True)
mass_spectrum_by_classes.plot_ms_assigned_unassigned()
#plt.show()
# dataframe = mass_spectrum_by_classes.to_dataframe()
return (mass_spectrum, mass_spectrum_by_classes)
def test_mspeak_search():
mass_spec_obj = create_mass_spectrum()
print("OK")
mspeak_obj = mass_spec_obj.most_abundant_mspeak
SearchMolecularFormulas(mass_spec_obj).run_worker_ms_peaks([mspeak_obj])
print("OK2")
if mspeak_obj.is_assigned:
print(mspeak_obj.molecular_formula_earth_filter().string)
print(mspeak_obj.molecular_formula_water_filter().string)
print(mspeak_obj.molecular_formula_air_filter().string)
print(mspeak_obj.cia_score_S_P_error().string)
print(mspeak_obj.cia_score_N_S_P_error().string)
print(mspeak_obj.best_molecular_formula_candidate.string)
print(mspeak_obj[0].mz_error, mspeak_obj[0].string_formated)
def find_most_abundant_formula_test(self, mass_spectrum_obj, settings):
#this function is intended for test only.
# Have to sort by Kendrick to be able to select the most abundant series
#then select the most abundant peak inside the series
#or have the user select the reference mspeak on the gui
mspeak_most_abundant = mass_spectrum_obj.most_abundant_mspeak
SearchMolecularFormulas(mass_spectrum_obj,
self.sql_db).run_worker_ms_peaks(
[mspeak_most_abundant])
if mspeak_most_abundant:
return mspeak_most_abundant.best_molecular_formula_candidate
else:
raise Exception(
"Could not find a possible molecular formula match for the most abundant peak of m/z %.5f"
% mspeak_most_abundant.mz_exp)
def assign_mf_nsox(mass_spectrum_obj):
#print(len(mass_spectrum_obj), 'before kendrick filter')
filter_by_resolving_power()
#print(len(mass_spectrum_obj), 'after kendrick filter')
#print(len(mass_spectrum_obj), 'after resolving power filter')
MSParameters.molecular_search.usedAtoms['O'] = (4, 20)
MSParameters.molecular_search.usedAtoms['N'] = (1, 3)
MSParameters.molecular_search.usedAtoms['S'] = (1, 5)
MSParameters.molecular_search.usedAtoms['Cl'] = (0, 0)
MSParameters.molecular_search.min_dbe = 0
MSParameters.molecular_search.max_dbe = 36
MSParameters.molecular_search.isProtonated = True
MSParameters.molecular_search.isRadical = True
MSParameters.molecular_search.isAdduct = True
SearchMolecularFormulas(mass_spectrum_obj, first_hit=True).run_worker_mass_spectrum(mass_spectrum_obj,)
def run_nmdc_workflow(args):
# mass_spectrum = get_masslist(file_location)
file_location, ref_calibration_file, field_strength = args
if field_strength == 21:
# return "21T", None
# print("{} {}".format("21T", file_location))
print("{} {} {}".format("processing", field_strength, file_location))
mass_spectrum, transient_time = run_thermo(file_location)
else:
print("{} {} {}".format("processing", field_strength, file_location))
mass_spectrum, transient_time = run_bruker(file_location)
# return "not 21T", None
is_pos = True if mass_spectrum.polarity > 0 else False
if len(mass_spectrum) < 30:
print("{} {}".format("too few peaks", file_location))
return "too few peaks", None
set_parameters(mass_spectrum, field_strength=field_strength, pos=is_pos)
if ref_calibration_file:
calspec(mass_spectrum, ref_calibration_file)
# MzDomainCalibration(mass_spectrum, ref_calibration_file).run()
# mass_spectrum.filter_by_max_resolving_power(field_strength, transient_time)
SearchMolecularFormulas(mass_spectrum,
first_hit=False).run_worker_mass_spectrum()
mass_spectrum.percentile_assigned(report_error=True)
mass_spectrum.molecular_search_settings.score_method = "prob_score"
mass_spectrum.molecular_search_settings.output_score_method = "prob_score"
return "all_good", mass_spectrum
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)
def run_assignment(file_location, workflow_params):
file_path = Path(file_location)
if file_path.suffix == '.raw':
first_scan, last_scan = workflow_params.raw_file_start_scan, workflow_params.raw_file_final_scan
mass_spectrum = run_thermo_reduce_profile(file_location,
workflow_params, first_scan,
last_scan)
elif file_path.suffix == '.d':
mass_spectrum = run_bruker_transient(file_location,
workflow_params.corems_json_path)
elif file_path.suffix == '.txt' or file_path.suffix == 'csv':
mass_spectrum = get_masslist(file_location,
workflow_params.corems_json_path,
polarity=workflow_params.polarity,
is_centroid=workflow_params.is_centroid)
mass_spectrum.set_parameter_from_json(workflow_params.corems_json_path)
if workflow_params.calibrate:
ref_file_location = Path(workflow_params.calibration_ref_file_path)
MzDomainCalibration(mass_spectrum, ref_file_location).run()
# force it to one job. daemon child can not have child process
mass_spectrum.molecular_search_settings.db_jobs = 1
SearchMolecularFormulas(mass_spectrum,
first_hit=False).run_worker_mass_spectrum()
return mass_spectrum
list_dict = []
dirnames = get_dirnames()
if dirnames:
for file_location in dirnames:
print(file_location)
mass_spectrum = get_mass_spectrum(file_location)
set_settings_for_bromothymol_blue(mass_spectrum)
#set_settings_for_chlorophenol_red(mass_spectrum)
SearchMolecularFormulas(mass_spectrum,
first_hit=True).run_worker_mass_spectrum()
#mass_error_prediction = MassErrorPrediction(mass_spectrum)
#mass_error_prediction.get_results()
ax = mass_spectrum.plot_mz_domain_profile()
#plt.show()
for mspeak in mass_spectrum:
if mspeak:
for mf in mspeak:
ax.plot(mspeak.mz_exp,
#access the transient object
bruker_transient_obj = bruker_reader.get_transient()
#calculates the transient duration time
T = bruker_transient_obj.transient_time
#access the mass spectrum object
mass_spectrum_obj = bruker_transient_obj.get_mass_spectrum(plot_result=False, auto_process=True)
# - search monoisotopic molecular formulas for all mass spectral peaks
# - calculate fine isotopic structure based on monoisotopic molecular formulas found and current dynamic range
# - search molecular formulas of correspondent calculated isotopologues,
# - settings are stored at SearchConfig.json and can be changed directly on the file or inside the framework class
SearchMolecularFormulas(mass_spectrum_obj, first_hit=False).run_worker_mass_spectrum()
# iterate over mass spectral peaks objs
for mspeak in mass_spectrum_obj.sort_by_abundance():
# returns true if there is at least one molecular formula associated
# with the mass spectral peak
# same as mspeak.is_assigned -- > bool
if mspeak:
# get the molecular formula with the highest mass accuracy
molecular_formula = mspeak.molecular_formula_lowest_error
# plot mz and peak height, use mass_spectrum_obj.mz_exp to access all mz
# and mass_spectrum_obj.mz_exp_profile to access mz with all available datapoints
pyplot.plot(mspeak.mz_exp, mspeak.abundance, 'o', c='g')
def single_process(mf_references_dict: Dict[str, Dict[float,
List[MolecularFormula]]],
datapath: Path, current_mix: str, mf_results_dic: dict):
plt.rcParams["figure.figsize"] = (16, 8)
#get target compounds mz and molecular formulas
dict_tarrget_mzs = mf_references_dict.get(current_mix)
target_mzs = dict_tarrget_mzs.keys()
lcms_obj, parser = run_thermo(datapath, target_mzs)
target_mzs = parser.selected_mzs
#TODO need to convert this to a lcms object
scan_number_mass_spectrum = {}
results_list = []
# mz is from calculate mz
tic_data, ax_tic = lcms_obj.get_tic(ms_type='MS !d',
peak_detection=True,
smooth=True,
plot=False)
eics_data, ax_eic = lcms_obj.get_eics(tic_data,
smooth=True,
plot=False,
legend=False,
peak_detection=True,
ax=ax_tic)
lcms_obj.process_ms1(dict_tarrget_mzs)
#_write_frame_to_new_sheet(path_to_file="HILIC NEG Results.xlsx", sheet_name='all_eic_results', data=results_list)
# TODO: create lcms and add dependent scans based on scan number
# Add Adducts search, right now only working for de or protonated species
# Export function with csv files
precision_decimals = 0
ms_peaks_assigned = SearchMolecularFormulasLC(
lcms_obj).run_target_worker_ms1()
for eic_peak in lcms_obj:
dependent_scans = parser.iRawDataPlus.GetScanDependents(
eic_peak.apex_scan, precision_decimals)
mass_spectcrum_obj = eic_peak.mass_spectrum
percursordata = {}
for scan_dependent_detail in dependent_scans.ScanDependentDetailArray:
for precursor_mz in scan_dependent_detail.PrecursorMassArray:
percursordata[precursor_mz] = scan_dependent_detail.ScanIndex
#print(scan, [(mf.name, mf.mz_calc) for mf in mf_references_list], percursordata)
#print()
#print(scan, mass_spectcrum_obj.retention_time)
#print(mf_references_list)
#SearchMolecularFormulas(mass_spectcrum_obj).run_worker_ms1()
#for precursor_mz in percursordata.keys():
#ax = mass_spectcrum_obj.plot_mz_domain_profile()
is_assigned = False
#target_title = 'Target Molecule(s) = '
#for peak in mass_spectcrum_obj:
# for mf in peak:
# is_assigned = True
# if not mf.is_isotopologue:
# target_title += "{}-{} m/z = {:.4f}".format(mf.name, mf.string_formated, mf.protonated_mz)
# annotation = "Mol. Form = {}\nm\z = {:.4f}\nerror = {:.4f}\nconfidence score = {:.2f}\nisotopologue score = {:.2f}".format(mf.string_formated, peak.mz_exp, mf.mz_error, mf.confidence_score, mf.isotopologue_similarity)
# ax.annotate(annotation , xy=(peak.mz_exp, peak.abundance),
# xytext=(+3, np.sign(peak.abundance)*-40), textcoords="offset points",
# horizontalalignment="left",
# verticalalignment="bottom" if peak.abundance > 0 else "top")
#if is_assigned:
# dir = Path(str(datapath.parent).replace('RAW Files', 'Results MS2 Noise Threshould'))
# if not dir.exists():
# dir.mkdir(parents=True, exist_ok=True)
# ms1_output_file = '{}_{}_{}'.format(scan, 'MS1', datapath.stem)
# ax.set_title("Retention Time = {:.3f} {}".format(mass_spectcrum_obj.retention_time, target_title), fontsize=9,)
# plt.tight_layout()
# #plt.show()
# plt.savefig(str(dir) + '/' + ms1_output_file + '.png')
# plt.clf()
# mass_spectcrum_obj.to_csv(str(dir) + '/' + ms1_output_file)
#else:
# plt.clf()
scan = eic_peak.apex_scan
for peak in mass_spectcrum_obj:
for mf in peak:
if not mf.is_isotopologue:
#error = MZSearch.calc_mz_error(mf.mz_calc, precursor_mz)
#check_error = MZSearch.check_ppm_error(LCMSParameters.lcms_obj.eic_tolerance_ppm, error)
#if check_error:
print(scan, mass_spectcrum_obj.retention_time, mf.name,
mf.mz_calc, mf.mz_error, mf.confidence_score,
mf.isotopologue_similarity)
#print(peak.mz_exp, precursor_mz, percursordata.get(peak.mz_exp))
dependent_scans = parser.iRawDataPlus.GetScanDependents(
scan, precision_decimals)
selected_for_ms2 = False
for scan_dependent_detail in dependent_scans.ScanDependentDetailArray:
for index, precursor_mz in enumerate(
scan_dependent_detail.PrecursorMassArray):
error_ppm_window = (scan_dependent_detail.
IsolationWidthArray[index] /
precursor_mz) * 1000000
error = MZSearch.calc_mz_error(
mf.mz_calc, precursor_mz)
check_error = MZSearch.check_ppm_error(
error_ppm_window, error)
if check_error:
selected_for_ms2 = True
print(
precursor_mz,
scan_dependent_detail.ScanIndex,
scan_dependent_detail.
IsolationWidthArray[index],
scan_dependent_detail.FilterString)
parser.chromatogram_settings.start_scan = scan_dependent_detail.ScanIndex
parser.chromatogram_settings.end_scan = scan_dependent_detail.ScanIndex
ms2_mass_spec = parser.get_centroid_msms_data(
scan_dependent_detail.ScanIndex)
ax = ms2_mass_spec.plot_mz_domain_profile()
ax.set_title(
"Retention Time = {:.2f}, Precursor m/z = {:.4f}, Isolation window m/z = {:.1f} \
Target Molecule = {} m/z = {:.4f} Molecular formula {}\n "
.format(
eic_peak.retention_time, precursor_mz,
scan_dependent_detail.
IsolationWidthArray[index], mf.name,
mf.mz_calc, mf.string_formated),
fontsize=9,
)
#ms_peaks_assigned = SearchMolecularFormulas(mass_spectcrum_obj).search_mol_formulas( mf_references_list, ion_type, find_isotopologues=True)
used_atoms = {
'C': (1, mf.get('C')),
'H': (1, mf.get('H'))
}
for atoms, value in mf.class_dict.items():
used_atoms[atoms] = (0, value)
print(used_atoms)
ms2_mass_spec.molecular_search_settings.usedAtoms = used_atoms
ms2_mass_spec.molecular_search_settings.min_ppm_error = -15 #parser.chromatogram_settings.eic_tolerance_ppm
ms2_mass_spec.molecular_search_settings.max_ppm_error = 15 #parser.chromatogram_settings.eic_tolerance_ppm
ms2_mass_spec.molecular_search_settings.use_min_peaks_filter = False
ms2_mass_spec.molecular_search_settings.use_runtime_kendrick_filter = False
ms2_mass_spec.molecular_search_settings.min_hc_filter = -np.inf
ms2_mass_spec.molecular_search_settings.max_hc_filter = np.inf
ms2_mass_spec.molecular_search_settings.min_oc_filter = -np.inf
ms2_mass_spec.molecular_search_settings.max_oc_filter = np.inf
ms2_mass_spec.molecular_search_settings.isRadical = False
SearchMolecularFormulas(
ms2_mass_spec, find_isotopologues=False
).run_worker_mass_spectrum()
fragment_mz = []
fragment_formulas = []
fragment_error = []
cumulative_neutral_loss = []
for msmspeak in ms2_mass_spec:
for mf_msms in msmspeak:
fragment_mz.append(
round(msmspeak.mz_exp, 6))
fragment_formulas.append(
mf_msms.string)
fragment_error.append(mf_msms.mz_error)
cumulative_neutral_loss.append(
mf.subtract_formula(mf_msms))
annotation = "{} {:.4f}".format(
mf_msms.string, mf_msms.mz_error)
ax.annotate(
annotation,
xy=(msmspeak.mz_exp,
msmspeak.abundance),
xytext=(
-3,
np.sign(msmspeak.abundance) *
-3),
textcoords="offset points",
horizontalalignment="left",
verticalalignment="bottom" if
msmspeak.abundance > 0 else "top")
print(mf_msms, mf_msms.mz_error,
mf.subtract_formula(mf_msms))
ms2_output_file = '{}_{}_{}'.format(
scan_dependent_detail.ScanIndex, 'MS2',
datapath.stem)
result = {
'Mix Name':
current_mix,
'Data Set':
datapath.stem,
'Compound Name':
mf.name,
'MS1 Scan':
scan,
'Retention Time':
mass_spectcrum_obj.retention_time,
'm/z':
peak.mz_exp,
'm/z Calculated':
mf.mz_calc,
'Mol. Formula':
mf.string,
'm/z Error':
mf.mz_error,
'Ion Type':
mf.ion_type,
'Confidence Score':
mf.confidence_score,
'Isotopologue Score':
mf.isotopologue_similarity,
'm/z Precursor':
precursor_mz,
'Isolation Window':
scan_dependent_detail.
IsolationWidthArray[index],
'MS2 Scan':
scan_dependent_detail.ScanIndex,
'MS2 m/z':
fragment_mz,
'MS2 Mol. Formulas':
fragment_formulas,
'MS2 m/z error':
fragment_error,
'Cumulative Neutral Loss':
cumulative_neutral_loss,
'MS1 Output':
'ms1_output_file',
'MS2 Output':
ms2_output_file
}
dir = Path(
str(datapath.parent).replace(
'RAW Files',
'Results MS2 Noise Threshould'))
if not dir.exists():
dir.mkdir(parents=True, exist_ok=True)
ms2_mass_spec.to_csv(
str(dir) + '/' + ms2_output_file)
if mf.name not in mf_results_dic.keys():
mf_results_dic[mf.name] = [result]
else:
mf_results_dic[mf.name].append(result)
plt.tight_layout()
plt.savefig(
str(dir) + '/' + ms2_output_file + '.png')
#plt.show()
plt.clf()
# save results without the fragmentation
if not selected_for_ms2:
result = {
'Mix Name': current_mix,
'Data Set': datapath.stem,
'Compound Name': mf.name,
'MS1 Scan': scan,
'Retention Time':
mass_spectcrum_obj.retention_time,
'm/z': peak.mz_exp,
'm/z Calculated': mf.mz_calc,
'Mol. Formula': mf.string,
'm/z Error': mf.mz_error,
'Ion Type': mf.ion_type,
'Confidence Score': mf.confidence_score,
'Isotopologue Score': mf.isotopologue_similarity,
'm/z Precursor': None,
'Isolation Window': None,
'MS2 Scan': None,
'MS2 m/z': None,
'MS2 Mol. Formulas': None,
'MS2 m/z error': None,
'Cumulative Neutral Loss': None,
'MS1 Output': 'ms1_output_file',
'MS2 Output': None
}
if mf.name not in mf_results_dic.keys():
mf_results_dic[mf.name] = [result]
else:
mf_results_dic[mf.name].append(result)
return mf_results_dic
for molecule_name, data in dict_res.items():
_write_frame_to_new_sheet(path_to_file='C18 Results.xlsx',
sheet_name='molecular_formula_results',
data=data)
def test_old_calibration():
''' Mass calibration test module:
- creates a mass spectrum object
- find oxygen most abundant peaks separated by 14Da
- calibrate on frequency domain using ledford equation
- filter data based on kendrick mass with CH2O base
- search for all molecular formula candidates
Returns
-------
Nothing
Store the results inside the mass spectrum class
(See Docs for the structural details)
'''
usedatoms = {'C': (1,100) , 'H': (4,200), 'O': (1,10)}
MSParameters.molecular_search.error_method = 'None'
MSParameters.molecular_search.min_ppm_error = -5
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.usedAtoms = usedatoms
mass_spectrum = create_mass_spectrum()
find_formula_thread = FindOxygenPeaks(mass_spectrum)
find_formula_thread.run()
#find_formula_thread.join()
mspeaks_results = find_formula_thread.get_list_found_peaks()
calibrate = FreqDomain_Calibration(mass_spectrum, mspeaks_results)
calibrate.linear()
calibrate.step_fit()
calibrate.quadratic(iteration=True)
calibrate.ledford_calibration()
MSParameters.molecular_search.error_method = 'symmetrical'
MSParameters.molecular_search.min_ppm_error = -3
MSParameters.molecular_search.max_ppm_error = 3
MSParameters.molecular_search.mz_error_range = 1
MSParameters.molecular_search.mz_error_average = 0
MSParameters.molecular_search.min_abun_error = -30 # percentage
MSParameters.molecular_search.max_abun_error = 70 # percentage
MSParameters.molecular_search.isProtonated = True
MSParameters.molecular_search.isRadical= True
MSParameters.molecular_search.usedAtoms = {'C': (1, 100),
'H': (4, 200),
'O': (0, 20),
'N': (0, 1),
'S': (0, 0),
'P': (0, 0),
}
#print(len(mass_spectrum))
ClusteringFilter().filter_kendrick(mass_spectrum)
#print(len(mass_spectrum))
SearchMolecularFormulas(mass_spectrum).run_worker_mass_spectrum()
ClusteringFilter().remove_assignment_by_mass_error(mass_spectrum)
def single_process(mf_references_dict: Dict[str, Dict[float, List[MolecularFormula]]], datapath: Path, current_mix: str, mf_results_dic: dict):
plt.rcParams["figure.figsize"] = (16,8)
#get target compounds mz and molecular formulas
dict_tarrget_mzs = mf_references_dict.get(current_mix)
target_mzs = dict_tarrget_mzs.keys()
eics_data, parser = run_thermo(datapath, target_mzs)
#TODO need to convert this to a lcms object
scan_number_mass_spectrum = {}
results_list = []
# mz is from calculate mz
for mz, eic_data in eics_data.items():
#all possible m/z from the same mix, should be one per m/z as per current lib
possible_mf = dict_tarrget_mzs.get(mz)
if eic_data.apexes:
dict_res = {}
names = [mf_obj.name for mf_obj in possible_mf]
molecular_formulae = [mf_obj.string for mf_obj in possible_mf]
rts = [eic_data.time[apex[1]] for apex in eic_data.apexes]
scans = [eic_data.scans[apex[1]] for apex in eic_data.apexes]
peak_height = [eic_data.eic[apex[1]] for apex in eic_data.apexes]
#print("m/z = {}, formulas = {}, names = {}, peaks indexes = {}, retention times = {}, abundance = {}".format(mz,
# molecular_formulae,
# names,
# scans,
# rts,
# peak_height) )
dict_res["Mix Name"] = current_mix
dict_res["Dataset"] = datapath.stem
dict_res["Compound Name"] = names[0]
dict_res["Neutral Formula"] = molecular_formulae[0]
dict_res["Target m/z (de)protonated"] = round(mz,6)
dict_res["Retention Times"] = rts
dict_res["Scans"] = scans
dict_res["Peak Height"] = peak_height
results_list.append(dict_res)
for peak_index in eic_data.apexes:
apex_index = peak_index[1]
retention_time = eic_data.time[apex_index]
original_scan = eic_data.scans[apex_index]
if original_scan in scan_number_mass_spectrum.keys():
scan_number_mass_spectrum[original_scan][1].extend(possible_mf)
else:
parser.chromatogram_settings.start_scan = original_scan
parser.chromatogram_settings.end_scan = original_scan
mass_spec = parser.get_average_mass_spectrum_in_scan_range()
mass_spec.min_ppm_error = - 5
mass_spec.max_ppm_error = 5
mass_spec.retention_time = retention_time
scan_number_mass_spectrum[original_scan] = [mass_spec, [i for i in possible_mf]]
#mass_spec.plot_mz_domain_profile()
#plt.show()
_write_frame_to_new_sheet(path_to_file="HILIC NEG Results.xlsx", sheet_name='all_eic_results', data=results_list)
# TODO: create lcms and add dependent scans based on scan number
# Add Adducts search, right now only working for de or protonated species
# Export function with csv files
ion_type = Labels.protonated_de_ion
precision_decimals = 0
for scan, ms_mf in scan_number_mass_spectrum.items():
dependent_scans = parser.iRawDataPlus.GetScanDependents(scan, precision_decimals)
mass_spectcrum_obj = ms_mf[0]
mf_references_list = ms_mf[1]
percursordata = {}
for scan_dependent_detail in dependent_scans.ScanDependentDetailArray:
for precursor_mz in scan_dependent_detail.PrecursorMassArray:
percursordata[precursor_mz] = scan_dependent_detail.ScanIndex
#print(scan, [(mf.name, mf.mz_calc) for mf in mf_references_list], percursordata)
#print()
#print(scan, mass_spectcrum_obj.retention_time)
#print(mf_references_list)
ms_peaks_assigned = SearchMolecularFormulas(mass_spectcrum_obj).search_mol_formulas( mf_references_list, ion_type, find_isotopologues=True)
#for precursor_mz in percursordata.keys():
ax = mass_spectcrum_obj.plot_mz_domain_profile()
is_assigned = False
target_title = 'Target Molecule(s) = '
for peak in mass_spectcrum_obj:
for mf in peak:
is_assigned = True
if not mf.is_isotopologue:
target_title += "{}-{} m/z = {:.4f}".format(mf.name, mf.string_formated, mf.protonated_mz)
annotation = "Mol. Form = {}\nm\z = {:.4f}\nerror = {:.4f}\nconfidence score = {:.2f}\nisotopologue score = {:.2f}".format(mf.string_formated, peak.mz_exp, mf.mz_error, mf.confidence_score, mf.isotopologue_similarity)
ax.annotate(annotation , xy=(peak.mz_exp, peak.abundance),
xytext=(+3, np.sign(peak.abundance)*-40), textcoords="offset points",
horizontalalignment="left",
verticalalignment="bottom" if peak.abundance > 0 else "top")
if is_assigned:
dir = Path(str(datapath.parent).replace('RAW Files', 'Results No Mix Overlap'))
if not dir.exists():
dir.mkdir(parents=True, exist_ok=True)
ms1_output_file = '{}_{}_{}'.format(scan, 'MS1', datapath.stem)
ax.set_title("Retention Time = {:.3f} {}".format(mass_spectcrum_obj.retention_time, target_title), fontsize=9,)
plt.tight_layout()
#plt.show()
plt.savefig(str(dir) + '/' + ms1_output_file + '.png')
plt.clf()
mass_spectcrum_obj.to_csv(str(dir) + '/' + ms1_output_file)
else:
plt.clf()
for peak in mass_spectcrum_obj:
for mf in peak:
if not mf.is_isotopologue:
#error = MZSearch.calc_mz_error(mf.mz_calc, precursor_mz)
#check_error = MZSearch.check_ppm_error(LCMSParameters.lc_ms.eic_tolerance_ppm, error)
#if check_error:
print('YEAHHHHH')
print(scan, mass_spectcrum_obj.retention_time, mf.name, mf.mz_calc, mf.mz_error, mf.confidence_score, mf.isotopologue_similarity)
#print(peak.mz_exp, precursor_mz, percursordata.get(peak.mz_exp))
dependent_scans = parser.iRawDataPlus.GetScanDependents(scan, precision_decimals)
selected_for_ms2 = False
for scan_dependent_detail in dependent_scans.ScanDependentDetailArray:
for index, precursor_mz in enumerate(scan_dependent_detail.PrecursorMassArray):
error_ppm_window = (scan_dependent_detail.IsolationWidthArray[index]/precursor_mz) *1000000
error = MZSearch.calc_mz_error(mf.mz_calc, precursor_mz)
check_error = MZSearch.check_ppm_error(error_ppm_window, error)
if check_error:
selected_for_ms2 = True
print(precursor_mz,scan_dependent_detail.ScanIndex, scan_dependent_detail.IsolationWidthArray[index], scan_dependent_detail.FilterString)
parser.chromatogram_settings.start_scan = scan_dependent_detail.ScanIndex
parser.chromatogram_settings.end_scan = scan_dependent_detail.ScanIndex
ms2_mass_spec = parser.get_centroid_msms_data(scan_dependent_detail.ScanIndex)
ax = ms2_mass_spec.plot_mz_domain_profile()
ax.set_title("Retention Time = {:.2f}, Precursor m/z = {:.4f}, Isolation window m/z = {:.1f} \
Target Molecule = {} m/z = {:.4f} Molecular formula {}\n ".format(mass_spec.retention_time,
precursor_mz, scan_dependent_detail.IsolationWidthArray[index],
mf.name, mf.mz_calc, mf.string_formated), fontsize=9,)
#ms_peaks_assigned = SearchMolecularFormulas(mass_spectcrum_obj).search_mol_formulas( mf_references_list, ion_type, find_isotopologues=True)
used_atoms = {'C' : (1, mf.get('C')), 'H': (1, mf.get('H')) }
for atoms, value in mf.class_dict.items():
used_atoms[atoms] = (0, value)
print(used_atoms)
ms2_mass_spec.molecular_search_settings.usedAtoms = used_atoms
ms2_mass_spec.molecular_search_settings.min_ppm_error = -15 #parser.chromatogram_settings.eic_tolerance_ppm
ms2_mass_spec.molecular_search_settings.max_ppm_error = 15 #parser.chromatogram_settings.eic_tolerance_ppm
ms2_mass_spec.molecular_search_settings.use_min_peaks_filter = False
ms2_mass_spec.molecular_search_settings.use_runtime_kendrick_filter = False
ms2_mass_spec.molecular_search_settings.min_hc_filter = -np.inf
ms2_mass_spec.molecular_search_settings.max_hc_filter = np.inf
ms2_mass_spec.molecular_search_settings.min_oc_filter = -np.inf
ms2_mass_spec.molecular_search_settings.max_oc_filter = np.inf
ms2_mass_spec.molecular_search_settings.isRadical = False
SearchMolecularFormulas(ms2_mass_spec, find_isotopologues=False).run_worker_mass_spectrum()
fragment_mz = []
fragment_formulas = []
fragment_error = []
cumulative_neutral_loss = []
for msmspeak in ms2_mass_spec:
for mf_msms in msmspeak:
fragment_mz.append(round(msmspeak.mz_exp,6))
fragment_formulas.append(mf_msms.string)
fragment_error.append(mf_msms.mz_error)
cumulative_neutral_loss.append(mf.subtract_formula(mf_msms))
annotation = "{} {:.4f}".format(mf_msms.string, mf_msms.mz_error)
ax.annotate(annotation , xy=(msmspeak.mz_exp, msmspeak.abundance),
xytext=(-3, np.sign(msmspeak.abundance)*-3), textcoords="offset points",
horizontalalignment="left",
verticalalignment="bottom" if msmspeak.abundance > 0 else "top")
print(mf_msms, mf_msms.mz_error, mf.subtract_formula(mf_msms))
ms2_output_file = '{}_{}_{}'.format(scan_dependent_detail.ScanIndex, 'MS2', datapath.stem)
result = {'Mix Name': current_mix, 'Data Set': datapath.stem, 'Compound Name': mf.name,
'MS1 Scan': scan, 'Retention Time': mass_spectcrum_obj.retention_time,
'm/z': peak.mz_exp, 'm/z Calculated': mf.mz_calc, 'Mol. Formula' : mf.string, 'm/z Error': mf.mz_error, 'Ion Type': mf.ion_type,
'Confidence Score': mf.confidence_score, 'Isotopologue Score': mf.isotopologue_similarity, 'm/z Precursor': precursor_mz,
'Isolation Window': scan_dependent_detail.IsolationWidthArray[index], 'MS2 Scan': scan_dependent_detail.ScanIndex,
'MS2 m/z': fragment_mz, 'MS2 Mol. Formulas': fragment_formulas, 'MS2 m/z error':fragment_error, 'Cumulative Neutral Loss': cumulative_neutral_loss,
'MS1 Output': ms1_output_file, 'MS2 Output': ms2_output_file}
dir = Path(str(datapath.parent).replace('RAW Files', 'Results MS2 Noise Threshould'))
if not dir.exists():
dir.mkdir(parents=True, exist_ok=True)
ms2_mass_spec.to_csv(str(dir) + '/' + ms2_output_file)
if mf.name not in mf_results_dic.keys():
mf_results_dic[mf.name] = [result]
else:
mf_results_dic[mf.name].append(result)
plt.tight_layout()
plt.savefig(str(dir) + '/' + ms2_output_file+'.png')
#plt.show()
plt.clf()
# save results without the fragmentation
if not selected_for_ms2:
result = {'Mix Name': current_mix, 'Data Set': datapath.stem, 'Compound Name': mf.name,
'MS1 Scan': scan, 'Retention Time': mass_spectcrum_obj.retention_time,
'm/z': peak.mz_exp, 'm/z Calculated': mf.mz_calc, 'Mol. Formula' : mf.string, 'm/z Error': mf.mz_error, 'Ion Type': mf.ion_type,
'Confidence Score': mf.confidence_score, 'Isotopologue Score': mf.isotopologue_similarity, 'm/z Precursor': None,
'Isolation Window': None, 'MS2 Scan': None,
'MS2 m/z': None, 'MS2 Mol. Formulas': None, 'MS2 m/z error':None, 'Cumulative Neutral Loss': None,
'MS1 Output': ms1_output_file, 'MS2 Output': None}
if mf.name not in mf_results_dic.keys():
mf_results_dic[mf.name] = [result]
else:
mf_results_dic[mf.name].append(result)
return mf_results_dic
for molecule_name, data in dict_res.items():
_write_frame_to_new_sheet(path_to_file= 'C18 Results.xlsx', sheet_name='molecular_formula_results', data=data)
def find_series_mspeaks(self,
mass_spectrum_obj,
molecular_formula_obj_reference,
deltamz=14):
abundances = mass_spectrum_obj.abundance
abun_mean = average(abundances, axis=0)
abun_std = std(abundances, axis=0)
upper_limit = abun_mean + 7 * abun_std
list_most_abundant_peaks = list()
min_mz = mass_spectrum_obj.min_mz_exp
max_mz = mass_spectrum_obj.max_mz_exp
initial_nominal_mass = molecular_formula_obj_reference.mz_nominal_calc
mass = initial_nominal_mass
nominal_masses = []
while mass <= max_mz:
#print "shit 1", mass, min_mz
mass += (deltamz)
nominal_masses.append(mass)
mass = initial_nominal_mass
while mass >= min_mz:
#print "shit 1", mass, min_mz
mass -= (deltamz)
nominal_masses.append(mass)
nominal_masses = sorted(nominal_masses)
for nominal_mass in nominal_masses:
first_index, last_index = mass_spectrum_obj.get_nominal_mz_first_last_indexes(
nominal_mass)
ms_peaks = mass_spectrum_obj[first_index:last_index]
if ms_peaks:
'''
print (nominal_mass, first_index,
last_index,
mass_spectrum_obj[first_index].mz_exp,
mass_spectrum_obj[last_index].mz_exp
)
'''
mspeak_most_abundant = max(
ms_peaks,
key=lambda m: m.abundance
if m.abundance <= upper_limit else 0)
#mspeak_most_abundant = max(ms_peaks, key=lambda m: m.abundance)
list_most_abundant_peaks.append(mspeak_most_abundant)
print('Start molecular formula search')
SearchMolecularFormulas(
mass_spectrum_obj,
self.sql_db).run_worker_ms_peaks(list_most_abundant_peaks)
print('Done molecular formula search')
return [mspeak for mspeak in list_most_abundant_peaks if mspeak]