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Schober, D.; Salek R. M.; Neumann, S. Towards standardized evidence descriptors for metabolite annotations. (Loebe, F.; Boeker, M.; Herre, H.; Jansen, L.; Schober, ). CEUR Workshop Proceedings 1692, E 5, (2016)

Motivation: Data on measured abundances of small molecules from biomaterial is currently accumulating in the literature and in online repositories. Unless formal machine-readable evidence assertions for such metabolite identifications are provided, quality assessment based re-use will be sparse. Existing annotation schemes are not universally adopted, nor granular enough to be of practical use in evidence-based quality assessment. Results: We review existing evidence schemes for metabolite identifications of variant semantic expressivity and derive requirements for a 'compliance-optimized' yet traceable annotation model. We present a pattern-based, yet simple taxonomy of intuitive and self-explaining descriptors that allow to annotate metab-olomics assay results both in literature and data bases with evidence information on small molecule analytics gained via technologies such as mass spectrometry or NMR. We present example annotations for typical mass spectrometry molecule assignments and outline next steps for integration with existing ontologies and metabolomics data exchange formats. Availability: An initial draft and documentation of the metabolite identification evidence code ontology is available at
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