Dataset Open Access

Metabolomics WorkBench Compound Dictionary

Dinesh Kumar Barupal

mwTAB file for each study in the Metabolomics Workbench (https://www.metabolomicsworkbench.org/) was processed through an automated data merging pipeline. It yielded -

 

  • ~148,403 unique chemical names
  • ~12,000 PubChem CIDs
  • ~13000 KEGG IDs
  • ~5000 CAS Numbers
  • ~4200 HMDB IDs
  • - 121 unique species
  • - 136 unique sample type
  • ~77K chemical names still need to be curated and linked with appropriate chemical identifiers. 
  • - 6800 unique chemical names for human blood studies
  • ~1400 unique chemical names reported for > 10 human blood studies

 

 

Note: workbench_curated_compound_list.csv contains some of the curated compound names. Basic curation has happened to connect metabolites names to PubChem identifiers. 

 

Files (66.2 MB)
Name Size
metabolomicsworkbench_cpds_V1.csv
md5:686e58fd2414c1134365beb230c5ba9f
9.9 MB Download
workbench_curated_compound_list.csv
md5:360952ae094ec65cc911f5c0d1e5fd10
56.4 MB Download
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