Dockerfile
LICENSE
MANIFEST.in
README.md
disclaimer.txt
pyproject.toml
setup.py
CoreMS.egg-info/PKG-INFO
CoreMS.egg-info/SOURCES.txt
CoreMS.egg-info/dependency_links.txt
CoreMS.egg-info/requires.txt
CoreMS.egg-info/top_level.txt
corems/__init__.py
corems/chroma_peak/__init__.py
corems/chroma_peak/calc/ChromaPeakCalc.py
corems/chroma_peak/calc/__init__.py
corems/chroma_peak/calc/subset.py
corems/chroma_peak/factory/__init__.py
corems/chroma_peak/factory/chroma_peak_classes.py
corems/encapsulation/__init__.py
corems/encapsulation/constant.py
corems/encapsulation/factory/__init__.py
corems/encapsulation/factory/parameters.py
corems/encapsulation/factory/processingSetting.py
corems/encapsulation/input/__init__.py
corems/encapsulation/input/parameter_from_json.py
corems/encapsulation/output/__init__.py
corems/encapsulation/output/parameter_to_dict.py
corems/encapsulation/output/parameter_to_json.py
corems/mass_spectra/__init__.py
corems/mass_spectra/calc/GC_Calc.py
corems/mass_spectra/calc/GC_Deconvolution.py
corems/mass_spectra/calc/GC_RI_Calibration.py
corems/mass_spectra/calc/MZSearch.py
corems/mass_spectra/calc/SignalProcessing.py
corems/mass_spectra/calc/__init__.py
corems/mass_spectra/calc/lc_calc.py
corems/mass_spectra/calc/lc_calc_operations.py
corems/mass_spectra/factory/GC_Class.py
corems/mass_spectra/factory/__init__.py
corems/mass_spectra/factory/chromat_data.py
corems/mass_spectra/factory/lc_class.py
corems/mass_spectra/input/__init__.py
corems/mass_spectra/input/andiNetCDF.py
corems/mass_spectra/input/boosterHDF5.py
corems/mass_spectra/input/brukerSolarix.py
corems/mass_spectra/input/brukerSolarix_utils.py
corems/mass_spectra/input/corems_hdf5.py
corems/mass_spectra/input/massList.py
corems/mass_spectra/input/mzml.py
corems/mass_spectra/input/parserbase.py
corems/mass_spectra/input/rawFileReader.py
corems/mass_spectra/output/__init__.py
corems/mass_spectra/output/export.py
corems/mass_spectrum/__init__.py
corems/mass_spectrum/calc/AutoRecalibration.py
corems/mass_spectrum/calc/Calibration.py
corems/mass_spectrum/calc/CalibrationCalc.py
corems/mass_spectrum/calc/KendrickGroup.py
corems/mass_spectrum/calc/MassErrorPrediction.py
corems/mass_spectrum/calc/MassSpectrumCalc.py
corems/mass_spectrum/calc/MeanResolvingPowerFilter.py
corems/mass_spectrum/calc/NoiseCalc.py
corems/mass_spectrum/calc/NoiseCalc_Bayes.py
corems/mass_spectrum/calc/PeakPicking.py
corems/mass_spectrum/calc/__init__.py
corems/mass_spectrum/factory/MassSpectrumClasses.py
corems/mass_spectrum/factory/__init__.py
corems/mass_spectrum/input/__init__.py
corems/mass_spectrum/input/baseClass.py
corems/mass_spectrum/input/boosterHDF5.py
corems/mass_spectrum/input/coremsHDF5.py
corems/mass_spectrum/input/massList.py
corems/mass_spectrum/input/numpyArray.py
corems/mass_spectrum/output/__init__.py
corems/mass_spectrum/output/export.py
corems/molecular_formula/__init__.py
corems/molecular_formula/calc/MolecularFormulaCalc.py
corems/molecular_formula/calc/__init__.py
corems/molecular_formula/factory/MolecularFormulaFactory.py
corems/molecular_formula/factory/__init__.py
corems/molecular_formula/input/__init__.py
corems/molecular_formula/input/masslist_ref.py
corems/molecular_id/__init__.py
corems/molecular_id/calc/ClusterFilter.py
corems/molecular_id/calc/MolecularFilter.py
corems/molecular_id/calc/SpectralSimilarity.py
corems/molecular_id/calc/__init__.py
corems/molecular_id/calc/math_distance.py
corems/molecular_id/data/FAMES_REF.msp
corems/molecular_id/data/PNNLMetV20191015.msp
corems/molecular_id/factory/EI_SQL.py
corems/molecular_id/factory/MolecularLookupTable.py
corems/molecular_id/factory/__init__.py
corems/molecular_id/factory/classification.py
corems/molecular_id/factory/lipid_molecular_metadata.py
corems/molecular_id/factory/molecularSQL.py
corems/molecular_id/factory/spectrum_search_results.py
corems/molecular_id/input/__init__.py
corems/molecular_id/input/nistMSI.py
corems/molecular_id/search/__init__.py
corems/molecular_id/search/compoundSearch.py
corems/molecular_id/search/database_interfaces.py
corems/molecular_id/search/findOxygenPeaks.py
corems/molecular_id/search/lcms_spectral_search.py
corems/molecular_id/search/molecularFormulaSearch.py
corems/molecular_id/search/priorityAssignment.py
corems/ms_peak/__init__.py
corems/ms_peak/calc/MSPeakCalc.py
corems/ms_peak/calc/__init__.py
corems/ms_peak/factory/MSPeakClasses.py
corems/ms_peak/factory/__init__.py
corems/transient/__init__.py
corems/transient/calc/TransientCalc.py
corems/transient/calc/__init__.py
corems/transient/factory/TransientClasses.py
corems/transient/factory/__init__.py
corems/transient/input/__init__.py
corems/transient/input/brukerSolarix.py
corems/transient/input/midasDatFile.py
examples/test_notebooks.py
examples/archive/scripts/CoreMS_tutorial.py
examples/archive/scripts/DI HR-MS Halogens Bruker.py
examples/archive/scripts/DI HR-MS MassList.py
examples/archive/scripts/GC-MS MetabRef.py
examples/archive/scripts/GC-MS NetCDF.py
examples/archive/scripts/HR-MS Thermo Raw 21T.py
examples/archive/scripts/LC-ICPMS_metal_peaks.py
examples/archive/scripts/LCMS-Thermo.py
examples/archive/scripts/LCMS_isotopes.py
examples/archive/scripts/MSParams_example.py
examples/archive/scripts/Molecular Formula Data Aggreation.py
examples/archive/scripts/Single Mz Search.py
ext_lib/ChemstationMSFileReader.dll
ext_lib/ChemstationMSFileReader.xml
ext_lib/RawFileReaderLicense.doc
ext_lib/ThermoFisher.CommonCore.BackgroundSubtraction.dll
ext_lib/ThermoFisher.CommonCore.BackgroundSubtraction.xml
ext_lib/ThermoFisher.CommonCore.Data.dll
ext_lib/ThermoFisher.CommonCore.Data.xml
ext_lib/ThermoFisher.CommonCore.MassPrecisionEstimator.dll
ext_lib/ThermoFisher.CommonCore.MassPrecisionEstimator.xml
ext_lib/ThermoFisher.CommonCore.RawFileReader.dll
ext_lib/ThermoFisher.CommonCore.RawFileReader.xml
ext_lib/__init__.py
ext_lib/version
ext_lib/dotnet/OpenMcdf.Extensions.dll
ext_lib/dotnet/OpenMcdf.dll
ext_lib/dotnet/OpenMcdf.xml
ext_lib/dotnet/System.IO.FileSystem.AccessControl.dll
ext_lib/dotnet/System.IO.FileSystem.AccessControl.xml
ext_lib/dotnet/System.Security.AccessControl.dll
ext_lib/dotnet/System.Security.AccessControl.xml
ext_lib/dotnet/System.Security.Principal.Windows.dll
ext_lib/dotnet/System.Security.Principal.Windows.xml
ext_lib/dotnet/ThermoFisher.CommonCore.BackgroundSubtraction.dll
ext_lib/dotnet/ThermoFisher.CommonCore.BackgroundSubtraction.xml
ext_lib/dotnet/ThermoFisher.CommonCore.Data.dll
ext_lib/dotnet/ThermoFisher.CommonCore.Data.xml
ext_lib/dotnet/ThermoFisher.CommonCore.MassPrecisionEstimator.dll
ext_lib/dotnet/ThermoFisher.CommonCore.MassPrecisionEstimator.xml
ext_lib/dotnet/ThermoFisher.CommonCore.RawFileReader.dll
ext_lib/dotnet/ThermoFisher.CommonCore.RawFileReader.xml
support_code/atom_parsers/AtomsDescription.py
support_code/atom_parsers/CreateAtomsDescription.py
support_code/nmdc/filefinder.py
support_code/nmdc/lipidomics/lipidomics_workflow.py
support_code/nmdc/lipidomics/manifest_examples.py
support_code/nmdc/metabolomics/gcms_workflow.py
support_code/nmdc/metabolomics/lcms_metabolomics_targeted_search.py
support_code/nmdc/metabolomics/lcms_metabolomics_workflow.py
support_code/nmdc/metabolomics/metabolomics_collection.py
support_code/nmdc/metadata/dms_api.py
support_code/nmdc/nom/nom_workflow.py
support_code/nmdc/nom/archived_scripts/nmdc_metadata_gen.py
support_code/nmdc/nom/archived_scripts/nom_grow_workflow.py
support_code/windows_only_importers/BrukerCompassXtract.py
support_code/windows_only_importers/ThermoMSFileReader.py
tests/test_calibration.py
tests/test_classification.py
tests/test_gcms.py
tests/test_input.py
tests/test_lcms_collection.py
tests/test_lcms_metabolomics.py
tests/test_mass_spectrum.py
tests/test_mass_spectrum_export_import.py
tests/test_molecular_formula.py
tests/test_molecular_formula_db_factory.py
tests/test_molecular_formula_search.py
tests/test_mspeak.py
tests/test_noise_calc.py
tests/test_output.py
tests/test_search_mass_list.py
tests/test_setting_settings.py
tests/test_time_range_filtering.py
tests/test_wf_lipidomics.py