def run_environment(env):
# set the log level to WARNING so we don't see too many messages when environment is running
set_log_level_warning()
# run the simulation
logger.info('Running simulation')
env.run()
logger.info('Done')
# set the log level back to DEBUG
set_log_level_debug()
def test_target_creation(self):
toxid_file = Path(BASE_DIR, 'StdMix1_pHILIC_Current.csv')
targets = create_targets_from_toxid(toxid_file)
assert len(targets) > 0
toxid_file = Path(BASE_DIR, 'StdMix2_pHILIC_Current.csv')
targets = create_targets_from_toxid(toxid_file)
assert len(targets) > 0
toxid_file = Path(BASE_DIR, 'StdMix3_pHILIC_Current.csv')
targets = create_targets_from_toxid(toxid_file)
assert len(targets) > 0
set_log_level_debug()
logger.debug(targets[-1].mz)
def test_TopNDEW_agent(self):
set_log_level_debug()
fs = UniformMZFormulaSampler()
ri = UniformRTAndIntensitySampler(min_rt=0, max_rt=80)
cr = GaussianChromatogramSampler(sigma=1)
ms = FixedMS2Sampler()
cs = ChemicalMixtureCreator(fs,
rt_and_intensity_sampler=ri,
chromatogram_sampler=cr,
ms2_sampler=ms)
d = cs.sample(500, 2)
ionisation_mode = POSITIVE
# Example shows how the same Agent object can be used in consecutive controllers
agent = TopNDEWAgent(ionisation_mode, 10, 0.7, 10, 15, 1500)
controller = AgentBasedController(agent)
spike_noise = UniformSpikeNoise(0.1, 1000)
mass_spec = IndependentMassSpectrometer(ionisation_mode,
d,
spike_noise=spike_noise)
env = Environment(mass_spec, controller, 0, 100, progress_bar=True)
set_log_level_warning()
env.run()
check_non_empty_MS1(controller)
check_non_empty_MS2(controller)
check_mzML(env, OUT_DIR, 'shell.mzML')
controller = AgentBasedController(agent)
mass_spec = IndependentMassSpectrometer(ionisation_mode,
d,
spike_noise=spike_noise)
env = Environment(mass_spec, controller, 0, 100, progress_bar=True)
set_log_level_warning()
env.run()
check_non_empty_MS1(controller)
check_non_empty_MS2(controller)
check_mzML(env, OUT_DIR, 'shell2.mzML')
controller = AgentBasedController(agent)
mass_spec = IndependentMassSpectrometer(ionisation_mode,
d,
spike_noise=spike_noise)
env = Environment(mass_spec, controller, 0, 100, progress_bar=True)
set_log_level_warning()
env.run()
check_non_empty_MS1(controller)
# check_non_empty_MS2(controller) # ms2 scans have been exhausted at this point
check_mzML(env, OUT_DIR, 'shell3.mzML')
def run_WeightedDEW(chems, scan_duration, params, out_dir):
"""
Simulate WeightedDEW controller
:param chems: a list of UnknownChemicals present in the injection
:param ps: old PeakSampler object, now only used to generate MS2 scans
(TODO: should be removed as part of issue #46)
:param params: a dictionary of parameters
:param out_file: output mzML file
:param out_dir: output directory
:return: None
"""
logger.info('Running WeightedDEW simulation')
logger.info(params)
warn_handler_id = set_log_level_warning()
t0_values = params['t0_values']
rt_tol_values = params['rt_tol_values']
params_list = []
for t0 in t0_values:
for r in rt_tol_values:
# copy params and add additional attributes we need
copy_params = dict(params)
copy_params['t0'] = t0
copy_params['r'] = r
copy_params['chems'] = chems
copy_params['scan_duration'] = scan_duration
copy_params['out_dir'] = out_dir
params_list.append(copy_params)
# Try to run the controllers in parallel. If fails, then run it serially
logger.warning('Running controllers in parallel, please wait ...')
try:
import ipyparallel as ipp
rc = ipp.Client()
dview = rc[:] # use all engines
with dview.sync_imports():
pass
dview.map_sync(run_single_WeightedDEW, params_list)
except OSError: # cluster has not been started
run_serial = True
except ipp.error.TimeoutError: # takes too long to run
run_serial = True
if run_serial: # if any exception from above, try to run it serially
logger.warning(
'IPython cluster not found, running controllers in serial mode')
for copy_params in params_list:
run_single_WeightedDEW(copy_params)
set_log_level_debug(remove_id=warn_handler_id)
def run_experiment(param):
'''
Runs a Top-N experiment
:param param: the experimental parameters
:return: the analysis name that has been successfully ran
'''
analysis_name = param['analysis_name']
mzml_out = param['mzml_out']
pickle_out = param['pickle_out']
N = param['N']
rt_tol = param['rt_tol']
if os.path.isfile(mzml_out) and os.path.isfile(pickle_out):
logger.debug('Skipping %s' % (analysis_name))
else:
logger.debug('Processing %s' % (analysis_name))
peak_sampler = param['peak_sampler']
if peak_sampler is None: # extract density from the fragmenatation file
mzml_path = param['mzml_path']
fragfiles = param['fragfiles']
fragfile = fragfiles[(
N,
rt_tol,
)]
min_rt = param['min_rt']
max_rt = param['max_rt']
peak_sampler = get_peak_sampler(mzml_path, fragfile, min_rt,
max_rt)
mass_spec = IndependentMassSpectrometer(param['ionisation_mode'],
param['data'])
controller = TopNController(param['ionisation_mode'], param['N'],
param['isolation_width'], param['mz_tol'],
param['rt_tol'],
param['min_ms1_intensity'])
# create an environment to run both the mass spec and controller
env = Environment(mass_spec,
controller,
param['min_rt'],
param['max_rt'],
progress_bar=param['pbar'])
set_log_level_warning()
env.run()
set_log_level_debug()
env.write_mzML(None, mzml_out)
save_obj(controller, pickle_out)
return analysis_name
def test_targeted(self):
fs = EvenMZFormulaSampler()
ri = UniformRTAndIntensitySampler(min_rt=0, max_rt=10)
cr = ConstantChromatogramSampler()
ms = FixedMS2Sampler()
cs = ChemicalMixtureCreator(fs,
rt_and_intensity_sampler=ri,
chromatogram_sampler=cr,
ms2_sampler=ms)
d = cs.sample(2, 2) # sample chems with m/z = 100 and 200
ionisation_mode = POSITIVE
targets = []
targets.append(Target(101, 100, 102, 10, 20, adduct='M+H'))
targets.append(Target(201, 200, 202, 10, 20, metadata={'a': 1}))
ce_values = [10, 20, 30]
n_replicates = 4
controller = TargetedController(targets,
ce_values,
n_replicates=n_replicates,
limit_acquisition=True)
mass_spec = IndependentMassSpectrometer(ionisation_mode, d)
env = Environment(mass_spec, controller, 5, 25, progress_bar=True)
set_log_level_warning()
env.run()
# check that we go all the scans we wanted
for ms_level in controller.scans:
assert len(controller.scans[ms_level]) > 0
set_log_level_debug()
target_counts = {t: {c: 0 for c in ce_values} for t in targets}
for s in controller.scans[2]:
params = s.scan_params
pmz = params.get(ScanParameters.PRECURSOR_MZ)[0].precursor_mz
filtered_targets = list(
filter(
lambda x: (x.from_rt <= s.rt <= x.to_rt) and
(x.from_mz <= pmz <= x.to_mz), targets))
assert len(filtered_targets) == 1
target = filtered_targets[0]
ce = params.get(ScanParameters.COLLISION_ENERGY)
target_counts[target][ce] += 1
for t in target_counts:
for ce, count in target_counts[t].items():
assert count == n_replicates
def test_chem_edges(self, ten_chems):
set_log_level_debug()
min_ms1_intensity = 1e3
min_rt = 200
max_rt = 300
N = 10
scan_duration_dict = {1: 0.6, 2: 0.2}
scan_levels, scan_start_times = setup_scans(scan_duration_dict, N,
min_rt, max_rt)
edges = make_edges_chems(ten_chems, scan_start_times, scan_levels,
min_ms1_intensity)
scan_names, box_names, _ = zip(*edges)
scanSet = set(scan_names)
boxSet = set(box_names)
reduced_edges = list(zip(scan_names, box_names))
matchList, size = reducedUnweightedMaxMatchingFromLists(
scanSet, boxSet, reduced_edges)
print("The matching has size: {}".format(size))
def test_AIF_controller_with_beer_chems(self):
logger.info('Testing Top-N controller with QC beer chemicals')
# isolation_width = 1
# N = 10
# rt_tol = 15
# mz_tol = 10
ionisation_mode = POSITIVE
min_mz = 100
max_mz = 500
# min_rt = 0
# max_rt = 500
# create a simulated mass spec without noise and Top-N controller
scan_time_dict = {1: 0.124, 2: 0.124}
mass_spec = IndependentMassSpectrometer(ionisation_mode, BEER_CHEMS,
scan_duration=scan_time_dict)
params = AdvancedParams(default_ms1_scan_window=[min_mz, max_mz])
ms1_source_cid_energy = 30
controller = AIF(ms1_source_cid_energy, params=params)
# create an environment to run both the mass spec and controller
env = Environment(mass_spec, controller, BEER_MIN_BOUND, BEER_MAX_BOUND,
progress_bar=True)
# set the log level to WARNING so we don't see too many messages
# when environment is running
set_log_level_warning()
# run the simulation
env.run()
# set the log level back to DEBUG
set_log_level_debug()
# write simulated output to mzML file
filename = 'AIF_qcbeer_chems_no_noise.mzML'
check_mzML(env, OUT_DIR, filename)
def test_AIF_controller_with_simulated_chems(self, fragscan_dataset):
logger.info('Testing Top-N controller with simulated chemicals')
# create some chemical object
assert len(fragscan_dataset) == N_CHEMS
# isolation_width = 1
# N = 10
# rt_tol = 15
# mz_tol = 10
ionisation_mode = POSITIVE
min_mz = 100
max_mz = 500
# shorten the rt range for quicker tests
# min_rt = 0
# max_rt = 400
scan_time_dict = {1: 0.12, 2: 0.06}
# create a simulated mass spec without noise and Top-N controller
logger.info('Without noise')
mass_spec = IndependentMassSpectrometer(ionisation_mode, fragscan_dataset,
scan_duration=scan_time_dict)
params = AdvancedParams(default_ms1_scan_window=[min_mz, max_mz])
ms1_source_cid_energy = 30
controller = AIF(ms1_source_cid_energy, params=params)
# create an environment to run both the mass spec and controller
min_bound, max_bound = get_rt_bounds(fragscan_dataset, CENTRE_RANGE)
env = Environment(mass_spec, controller, min_bound, max_bound, progress_bar=True)
# set the log level to WARNING so we don't see too many messages when
# environment is running
set_log_level_warning()
# run the simulation
env.run()
# set the log level back to DEBUG
set_log_level_debug()
# write simulated output to mzML file
filename = 'AIF_simulated_chems_no_noise.mzML'
check_mzML(env, OUT_DIR, filename)
# create a simulated mass spec with noise and Top-N controller
logger.info('With noise')
mz_noise = GaussianPeakNoiseLevelSpecific({2: 0.01})
intensity_noise = GaussianPeakNoiseLevelSpecific({2: 1000.})
mass_spec = IndependentMassSpectrometer(ionisation_mode, fragscan_dataset,
mz_noise=mz_noise,
intensity_noise=intensity_noise,
scan_duration=scan_time_dict)
params = AdvancedParams(default_ms1_scan_window=[min_mz, max_mz])
ms1_source_cid_energy = 30
controller = AIF(ms1_source_cid_energy, params=params)
# create an environment to run both the mass spec and controller
min_bound, max_bound = get_rt_bounds(fragscan_dataset, CENTRE_RANGE)
env = Environment(mass_spec, controller, min_bound, max_bound, progress_bar=True)
# set the log level to WARNING so we don't see too many messages
# when environment is running
set_log_level_warning()
# run the simulation
env.run()
# set the log level back to DEBUG
set_log_level_debug()
# write simulated output to mzML file
filename = 'AIF_simulated_chems_with_noise.mzML'
check_mzML(env, OUT_DIR, filename)
def test_ms2_matching(self):
rti = UniformRTAndIntensitySampler(min_rt=10, max_rt=20)
fs = UniformMZFormulaSampler()
adduct_prior_dict = {POSITIVE: {'M+H': 1}}
cs = ChemicalMixtureCreator(fs,
rt_and_intensity_sampler=rti,
adduct_prior_dict=adduct_prior_dict)
d = cs.sample(300, 2)
group_list = ['control', 'control', 'case', 'case']
group_dict = {}
group_dict['control'] = {
'missing_probability': 0.0,
'changing_probability': 0.0
}
group_dict['case'] = {
'missing_probability': 0.0,
'changing_probability': 1.0
}
mm = MultipleMixtureCreator(d, group_list, group_dict)
cl = mm.generate_chemical_lists()
N = 10
isolation_width = 0.7
mz_tol = 0.001
rt_tol = 30
min_ms1_intensity = 0
set_log_level_warning()
output_folder = os.path.join(OUT_DIR, 'ms2_matching')
write_msp(d, 'mmm.msp', out_dir=output_folder)
initial_exclusion_list = []
for i, chem_list in enumerate(cl):
controller = TopNController(
POSITIVE,
N,
isolation_width,
mz_tol,
rt_tol,
min_ms1_intensity,
initial_exclusion_list=initial_exclusion_list)
ms = IndependentMassSpectrometer(POSITIVE, chem_list)
env = Environment(ms, controller, 10, 30, progress_bar=True)
env.run()
env.write_mzML(output_folder, '{}.mzML'.format(i))
mz_intervals = list(
controller.exclusion.exclusion_list.boxes_mz.items())
rt_intervals = list(
controller.exclusion.exclusion_list.boxes_rt.items())
unique_items_mz = set(i.data for i in mz_intervals)
unique_items_rt = set(i.data for i in rt_intervals)
assert len(unique_items_mz) == len(unique_items_rt)
initial_exclusion_list = list(unique_items_mz)
logger.warning(len(initial_exclusion_list))
set_log_level_debug()
msp_file = os.path.join(output_folder, 'mmm.msp')
# check with just the first file
a, b = ms2_main(os.path.join(output_folder, '0.mzML'), msp_file, 1,
0.7)
# check with all
c, d = ms2_main(output_folder, os.path.join(output_folder, 'mmm.msp'),
1, 0.7)
assert b == d
assert c > a
def main():
global file_spectra
parser = argparse.ArgumentParser(description='Limited dataset creation')
parser.add_argument('input_file_names', type=str)
parser.add_argument('library_cache', type=str)
parser.add_argument('libraries', type=str, nargs='+')
parser.add_argument('--score_thresh',
dest='score_thresh',
type=float,
default=0.7)
parser.add_argument('--ms1_tol', dest='ms1_tol', type=float, default=1.)
parser.add_argument('--ms2_tol', dest='ms2_tol', type=float, default=0.2)
parser.add_argument('--min_matched_peaks',
dest='min_matched_peaks',
type=int,
default=1)
parser.add_argument('--output_csv_file',
dest='output_csv_file',
type=str,
default='hits.csv')
parser.add_argument('--log_level',
dest='log_level',
type=str,
default='warning')
parser.add_argument('--mgf_id_field',
dest='mgf_id_field',
type=str,
default='SCANS')
args = parser.parse_args()
input_file_names = args.input_file_names
if ',' in input_file_names: # multiple items
input_file_names = input_file_names.split(',')
else: # single item
input_file_names = [input_file_names]
assert len(input_file_names) > 0
# assume all the files have the same extension as the first one
first = input_file_names[0]
root, ext = os.path.splitext(first)
if ext.lower() == '.mzml':
query_spectra = {}
for input_file_name in input_file_names:
# load the ms2 scans from the .mzML
file_spectra = load_scans_from_mzml(input_file_name)
logger.warning("Loaded {} MS2 spectra from {}".format(
len(file_spectra), input_file_name))
query_spectra[input_file_name] = file_spectra
elif ext.lower() == '.mgf':
query_spectra = {}
for input_file_name in input_file_names:
# load the ms2 scans from the .mgf
file_spectra = load_mgf(input_file_name,
id_field=args.mgf_id_field,
spectra={})
logger.warning("Loaded {} MS2 spectra from {}".format(
len(file_spectra), input_file_name))
query_spectra[input_file_name] = file_spectra
else:
logger.warning("Unknown input file format -- should be .mzML or .mgf")
sys.exit(0)
if args.log_level == 'warning':
set_log_level_warning()
elif args.log_level == 'debug':
set_log_level_debug()
libraries = args.libraries
spec_libraries = {}
if args.library_cache is not None:
for library in libraries:
# attempt to load library
lib_file = os.path.join(args.library_cache, library + '.p')
if os.path.isfile(lib_file):
logger.warning("Loading {}".format(lib_file))
spec_libraries[library] = load_obj(lib_file)
logger.warning("Loaded {}".format(lib_file))
else:
logger.warning("Could not find {}".format(lib_file))
sys.exit(0)
else:
logger.warning("You must supply a library folder")
sys.exit(0)
all_hits = []
for input_file_name in query_spectra.keys():
file_spectra = query_spectra[input_file_name]
logger.warning('Processing {}'.format(input_file_name))
for spec_id in tqdm(file_spectra.keys()):
for library in spec_libraries:
hits = spec_libraries[library].spectral_match(
file_spectra[spec_id],
score_thresh=args.score_thresh,
ms2_tol=args.ms2_tol,
ms1_tol=args.ms1_tol,
min_match_peaks=args.min_matched_peaks)
for hit in hits:
new_hit = [
spec_id, library, hit[0], hit[1],
hit[2].metadata['inchikey']
]
all_hits.append(new_hit)
if len(all_hits) == 0:
logger.warning("No hits found!")
else:
logger.warning('Writing output to {}'.format(args.output_csv_file))
with open(args.output_csv_file, 'w', newline='') as f:
writer = csv.writer(f)
writer.writerow(
['spec_id', 'library', 'hit_id', 'score', 'inchikey'])
for hit in all_hits:
writer.writerow(hit)
# summary
s, _, t, sc, ik = zip(*all_hits)
logger.warning("{} unique spectra got hits".format(len(set(s))))
logger.warning("{} unique structures were hit".format(
len(set([a.split('-')[0] for a in ik if a is not None]))))
