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Metabolomics Analysis

In order to explore the performance of learned chemical classes against out-of-distribution data, we performed an enrichment analysis over all samples in the EBI Metabolights database. On evaluating the enrichment results against the study metadata using llm-matrix, 78% were found to be meaningful. Note that this is a fairly crude metric of validity, as we did not perform any processing of the Metabolights MAF files, or make use of peak scores. We also did not attempt to stratify targeted vs untargeted metabolomics, so over-representation may reflect selection of targets.

Enriched MAF files and ORA analysis can be found here:

DOI