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CASMI—The Small Molecule Identification Process from a Birmingham Perspective
Metabolites 2013, 3(2), 412-439; doi:10.3390/metabo3020412
Review

CASMI: And the Winner is . . .

1,*  and 2,*
1 Eawag: Swiss Federal Institute of Aquatic Science and Technology, Überlandstrasse 133, CH-8600 Dübendorf, Switzerland 2 IPB: Leibniz Institute of Plant Biochemistry, Department of Stress and Developmental Biology, Weinberg 3, DE-06120 Halle (Saale), Germany
* Authors to whom correspondence should be addressed.
Received: 7 April 2013 / Revised: 14 May 2013 / Accepted: 16 May 2013 / Published: 24 May 2013
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Abstract

The Critical Assessment of Small Molecule Identification (CASMI) Contest was founded in 2012 to provide scientists with a common open dataset to evaluate their identification methods. In this review, we summarize the submissions, evaluate procedures and discuss the results. We received five submissions (three external, two internal) for LC–MS Category 1 (best molecular formula) and six submissions (three external, three internal) for LC–MS Category 2 (best molecular structure). No external submissions were received for the GC–MS Categories 3 and 4. The team of Dunn et al. from Birmingham had the most answers in the 1st place for Category 1, while Category 2 was won by H. Oberacher. Despite the low number of participants, the external and internal submissions cover a broad range of identification strategies, including expert knowledge, database searching, automated methods and structure generation. The results of Category 1 show that complementing automated strategies with (manual) expert knowledge was the most successful approach, while no automated method could compete with the power of spectral searching for Category 2—if the challenge was present in a spectral library. Every participant topped at least one challenge, showing that different approaches are still necessary for interpretation diversity.
Keywords: mass spectrometry; metabolite identification; small molecule identification; contest; metabolomics; non-target identification; unknown identification mass spectrometry; metabolite identification; small molecule identification; contest; metabolomics; non-target identification; unknown identification
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Schymanski, E.L.; Neumann, S. CASMI: And the Winner is . . .. Metabolites 2013, 3, 412-439.

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