10.5281/zenodo.6528134
https://zenodo.org/records/6528134
oai:zenodo.org:6528134
Dinesh Kumar Barupal
Dinesh Kumar Barupal
Icahn School of Medicine at Mount Sinai
Metabolomics WorkBench Compound Dictionary
Zenodo
2022
metabolomics
2022-05-07
https://www.metabolomicsworkbench.org/
10.5281/zenodo.5855079
Creative Commons Attribution 4.0 International
mwTAB file for each study in the Metabolomics Workbench (https://www.metabolomicsworkbench.org/) was processed through an automated data merging pipeline. It yielded ~135,000 unique chemical names, ~9000 PubChem CIDs, ~6000 KEGG IDs, ~2100 CAS Numbers and ~2400 HMDB IDs that were submitted to the Metabolomics WorkBench repository.
workbench_curated_compound_list.csv contains some of the curated compound names. Basic curation has happened to connect metabolites names to PubChem identifiers.