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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 ~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. 

Files (35.4 MB)
Name Size
metabolomicsworkbench_cpds_V1.csv
md5:b8f0b60cf2dd3dbdd6696a24f89540d1 		9.4 MB Download
workbench_curated_compound_list.csv
md5:b8a434004612f97d1eebc931b0ed8105 		26.1 MB Download
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Publication date:
July 6, 2022
DOI:
10.5281/zenodo.6804385

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10.5281/zenodo.6804385

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metabolomics
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Version 6 10.5281/zenodo.7474904 Dec 22, 2022
Version 5 10.5281/zenodo.7474507 Dec 22, 2022
Version 4 10.5281/zenodo.6804385 Jul 6, 2022
Version 3 10.5281/zenodo.6528134 May 7, 2022
Version 2 10.5281/zenodo.5860638 Jan 16, 2022
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