An audit of 26 papers using the MassSpecGym benchmark finds evaluation failures in at least 17, including data leakage and metric divergence, and releases an updated v1.5 suite with fixes.
Nature Reviews Drug Discovery 20(3), 200–216 (Mar 2021)
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MetaboKG supplies a transformation workflow, semantic model based on PROV-O/SIO and domain ontologies, and Universal Annotation Identifier to enable graph-based integration and SPARQL queries over 680 GNPS molecular networking results.
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MetaboKG: An Analysis-centric Knowledge Graph Framework for Untargeted Metabolomics
MetaboKG supplies a transformation workflow, semantic model based on PROV-O/SIO and domain ontologies, and Universal Annotation Identifier to enable graph-based integration and SPARQL queries over 680 GNPS molecular networking results.