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Tackling CASMI 2012: Solutions from MetFrag and MetFusion
Leibniz Institute of Plant Biochemistry, Department of Stress and Developmental Biology, Weinberg 3, DE-06120 Halle (Saale), Germany
These authors contributed equally to this work.
* Authors to whom correspondence should be addressed.
Received: 24 April 2013; in revised form: 29 July 2013 / Accepted: 30 July 2013 / Published: 5 August 2013
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.
Keywords: mass spectrometry; metabolite identification; MetFrag; MetFusion; metabolite likeness; molecular formula
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Ruttkies, C.; Gerlich, M.; Neumann, S. Tackling CASMI 2012: Solutions from MetFrag and MetFusion. Metabolites 2013, 3, 623-636.
Ruttkies C, Gerlich M, Neumann S. Tackling CASMI 2012: Solutions from MetFrag and MetFusion. Metabolites. 2013; 3(3):623-636.
Ruttkies, Christoph; Gerlich, Michael; Neumann, Steffen. 2013. "Tackling CASMI 2012: Solutions from MetFrag and MetFusion." Metabolites 3, no. 3: 623-636.