Tackling CASMI 2012: Solutions from MetFrag and MetFusion
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Updated: Apr 27, 2026

Author Spotlight: Emerging Technologies and Advanced Tools for Decoding Metabolomics Data Analysis
Published on: November 10, 2023
Christoph Ruttkies1, Michael Gerlich2, Steffen Neumann3
1Leibniz Institute of Plant Biochemistry, Department of Stress and Developmental Biology, Weinberg 3, DE-06120 Halle (Saale), Germany. cruttkie@ipb-halle.de.
Abstract:
The task in the critical assessment of small molecule identification (CASMI) contest category 2 was to determine the identification of (initially) unknown compounds for which high-resolution tandem mass spectra were published. We focused on computer-assisted methods that tried to correctly identify the compound automatically and entered the contest with MetFrag and MetFusion to score candidate structures retrieved from the PubChem structure database. MetFrag was combined with the metabolite-likeness score, which helped to improve the performance for the natural product challenges. We present the results, discuss the performance, and give details of how to interpret the MetFrag and MetFusion output.

