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Metabolites 2013, 3(3), 517-538; doi:10.3390/metabo3030517

The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions

1
Eawag: Swiss Federal Institute of Aquatic Science and Technology, Überlandstrasse 133, Dübendorf CH-8600, Switzerland
2
IPB: Leibniz Institute of Plant Biochemistry, Department of Stress and Developmental Biology, Weinberg 3, Halle (Saale) DE-06120, Germany
*
Authors to whom correspondence should be addressed.
Received: 1 April 2013 / Revised: 25 May 2013 / Accepted: 7 June 2013 / Published: 25 June 2013

Abstract

The Critical Assessment of Small Molecule Identification, or CASMI, contest was founded in 2012 to provide scientists with a common open dataset to evaluate their identification methods. In this article, the challenges and solutions for the inaugural CASMI 2012 are presented. The contest was split into four categories corresponding with tasks to determine molecular formula and molecular structure, each from two measurement types, liquid chromatography-high resolution mass spectrometry (LC-HRMS), where preference was given to high mass accuracy data, and gas chromatography-electron impact-mass spectrometry (GC-MS), i.e., unit accuracy data. These challenges were obtained from plant material, environmental samples and reference standards. It was surprisingly difficult to obtain data suitable for a contest, especially for GC-MS data where existing databases are very large. The level of difficulty of the challenges is thus quite varied. In this article, the challenges and the answers are discussed, and recommendations for challenge selection in subsequent CASMI contests are given. View Full-Text
Keywords: mass spectrometry; metabolite identification; small molecule identification; contest; metabolomics; non-target identification mass spectrometry; metabolite identification; small molecule identification; contest; metabolomics; non-target identification
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This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Schymanski, E.L.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3, 517-538.

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