Mapping of database fields to spectra variables
jorainer opened this issue · comments
At present the following database fields are mapped (renamed) to the respective spectra variables:
| database field | spectra variable |
|---|---|
| ID | compound_id |
| DATE | |
| FORMULA | formula |
| EXACT_MASS | exactmass |
| SOURCE | |
| LIBRARY | |
| SMILES | smiles |
| INCHIKEY | inchikey |
| CHEMICAL_CLASS | |
| CURATED_CHEMICAL_CLASS | |
| ORGANISM_TYPE | |
| CHEM_LOCATION | |
| INSTRUMENT | instrument |
| CHROMATOGRAPHY | |
| ISOMER_OF | |
| MSI | |
| COMMON_NAME | common_name |
| IUPAC_NAME | iupac_name |
| SPECTRUM_ID | spectrumId |
| ION_MODE | polarity |
| ION | |
| PRECURSOR_ION | adduct |
| PRECURSOR_MZ | precursorMz |
| EXTRA_IONS | |
| EXTRA_MZ | |
| RT | rtime |
| RT_CI | rtime_ci |
| SAMPLE_FILE | dataOrigin |
| UV | |
| CCS | |
| MZ | mz |
| INTENSITY | intensity |
| RELATIVE_INTENSITY | relative_intensity |
| ANNOTATION | peak_annotation |
fields with no entry in spectra variable are reported as-is.