def parameters_json(self):
from corems.mass_spectrum.output.export import HighResMassSpecExport
exportMS = HighResMassSpecExport(self.filename, self)
return exportMS.parameters_to_json()
def test_export_mass_spectrum():
mass_spectrum = import_corems_mass_list()
exportMS = HighResMassSpecExport('NEG_ESI_SRFA_CoreMS', mass_spectrum)
# exportMS.to_pandas()
# exportMS.to_excel()
# exportMS.to_csv()
# exportMS.to_hdf()
exportMS._output_type = 'excel'
exportMS.save()
exportMS._output_type = 'csv'
exportMS.save()
exportMS._output_type = 'pandas'
exportMS.save()
exportMS._output_type = 'hdf5'
exportMS.save()
exportMS.get_pandas_df()
exportMS.to_json()
mass_spectrum.to_excel('NEG_ESI_SRFA_CoreMS')
mass_spectrum.to_dataframe()
mass_spectrum.molecular_search_settings.output_score_method = "prob_score"
mass_spectrum.to_csv('NEG_ESI_SRFA_CoreMS_prob_score')
mass_spectrum.to_json()
mass_spectrum.to_pandas('NEG_ESI_SRFA_CoreMS')
def to_json(self):
# returns pandas dataframe
from corems.mass_spectrum.output.export import HighResMassSpecExport
exportMS = HighResMassSpecExport(self.filename, self)
return exportMS.to_json()
def to_pandas(self, out_file_path):
# pickle dataframe (pkl extension)
from corems.mass_spectrum.output.export import HighResMassSpecExport
exportMS = HighResMassSpecExport(out_file_path, self)
exportMS.to_pandas()
def to_csv(self, out_file_path):
from corems.mass_spectrum.output.export import HighResMassSpecExport
exportMS = HighResMassSpecExport(out_file_path, self)
exportMS.to_csv()
def test_export_mass_spectrum():
mass_spectrum = import_corems_mass_list()
exportMS = HighResMassSpecExport('NEG_ESI_SRFA_CoreMS', mass_spectrum)
#exportMS.to_pandas()
#exportMS.to_excel()
#exportMS.to_csv()
#exportMS.to_hdf()
exportMS._output_type = 'excel'
exportMS.save()
exportMS._output_type = 'csv'
exportMS.save()
exportMS._output_type = 'pandas'
exportMS.save()
exportMS._output_type = 'hdf5'
exportMS.save()
exportMS.get_pandas_df()
exportMS.to_json()
mass_spectrum.to_excel('NEG_ESI_SRFA_CoreMS')
mass_spectrum.to_dataframe()
mass_spectrum.to_csv('NEG_ESI_SRFA_CoreMS')
mass_spectrum.to_json()
mass_spectrum.to_pandas('NEG_ESI_SRFA_CoreMS')
print()
def to_csv(self, out_file_path, write_metadata=True):
from corems.mass_spectrum.output.export import HighResMassSpecExport
exportMS = HighResMassSpecExport(out_file_path, self)
exportMS.to_csv(write_metadata=write_metadata)
