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ChEBI-based curation of metabolite names #1037

Description

@edkerk

Split from #491, where the specific typo that prompted it (MAM02053) was fixed in #518. This issue tracks the broader idea from that thread: curating metabolite names against ChEBI.

Goal

Compare Human-GEM metabolite names with the names of their assigned ChEBI identifiers, and correct clear discrepancies.

Notes from the earlier discussion

Not every mismatch should be changed:

  • Many differences are stylistic and the model name is fine to keep (for example "O2" vs "dioxygen", or stereo-notation differences like "18-(R)-" vs "(18R)-").
  • The ChEBI preferred name is not always the best choice, and its synonyms are often equally valid. For example CHEBI:39248 is "henicosanoic acid" in ChEBI, but the model consistently uses the synonym "heneicosanoic acid"; internal consistency across related metabolites matters more than matching the ChEBI preferred string.
  • Some "pool" metabolites (modeling abstractions) carry ChEBI IDs and should be reviewed separately, since they are not single chemical entities.
  • Some ChEBI IDs themselves may need correcting, not only the names.

Suggested approach

  1. Regenerate the model-name vs ChEBI-name diff against the current model/metabolites.tsv (the 2023 analysis attached in Typo in the name of MAM02053 #491 predates v2.0.0 and is stale). Add it as a TSV under data/modelCuration/.
  2. Apply the clear, unambiguous corrections first (genuine typos and errors), leaving stylistic differences alone.
  3. Handle pool metabolites and any ChEBI ID corrections as separate follow-ups.

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