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.
Highlights
Mass spectrometry has become one of the most important analytical techniques in both the environmental sciences and metabolomics
Two for liquid chromatography coupled with high accuracy mass spectrometry (LC–HRMS/MS) and two for unit resolution gas chromatography–mass spectrometry (GC–MS) data
As mass spectrometry cannot generally determine stereochemistry, we considered a structural candidate to be correct for Critical Assessment of Small M olecule Identification (CASMI) if the first block of the InChI Key was identical to that of the correct solution
Summary
Mass spectrometry has become one of the most important analytical techniques in both the environmental sciences and metabolomics. The potential of untargeted approaches is increasing rapidly with the recent advances in high accuracy mass spectrometry and the result is an explosion in the number of options available to process data and identify compounds, but few systematic comparisons of these different approaches exist. The idea to found CASMI came up in early 2012, along with the opportunity to guest edit a special issue of Metabolites. This was a somewhat “backwards” start (with the proceedings in place before the competition even existed), the rest fell into place quite quickly. Mailing lists were available to participants to sign up for announcements and discussion
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