Next Article in Journal / Special Issue
Small Molecule Identification with MOLGEN and Mass Spectrometry
Previous Article in Journal / Special Issue
CASMI—The Small Molecule Identification Process from a Birmingham Perspective
Open AccessReview

CASMI: And the Winner is . . .

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.
Metabolites 2013, 3(2), 412-439; https://doi.org/10.3390/metabo3020412
Received: 7 April 2013 / Revised: 14 May 2013 / Accepted: 16 May 2013 / Published: 24 May 2013
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. View Full-Text
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
Show Figures

Graphical abstract

MDPI and ACS Style

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

Show more citation formats Show less citations formats

Article Access Map by Country/Region

1
Only visits after 24 November 2015 are recorded.
Search more from Scilit
 
Search
Back to TopTop