Metabolites 2013, 3(2), 412-439; doi:10.3390/metabo3020412
Review

CASMI: And the Winner is . . .

Received: 7 April 2013; in revised form: 14 May 2013 / Accepted: 16 May 2013 / Published: 24 May 2013
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.
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
PDF Full-text Download PDF Full-Text [639 KB, Updated Version, uploaded 29 May 2013 16:13 CEST]
The original version is still available [639 KB, uploaded 24 May 2013 18:38 CEST]

Export to BibTeX |
EndNote


MDPI and ACS Style

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

AMA Style

Schymanski EL, Neumann S. CASMI: And the Winner is . . .. Metabolites. 2013; 3(2):412-439.

Chicago/Turabian Style

Schymanski, Emma L.; Neumann, Steffen. 2013. "CASMI: And the Winner is . . .." Metabolites 3, no. 2: 412-439.

Metabolites EISSN 2218-1989 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert