Automatic Compound Annotation from Mass Spectrometry Data Using MAGMa.

L.O. Ridder, J.J.J. van der Hooft, S. Verhoeven

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

The MAGMa software for automatic annotation of mass spectrometry based fragmentation data was applied to 16 MS/MS datasets of the CASMI 2013 contest. Eight solutions were submitted in category 1 (molecular formula assignments) and twelve in category 2 (molecular structure assignment). The MS/MS peaks of each challenge were matched with in silico generated substructures of candidate molecules from PubChem, resulting in penalty scores that were used for candidate ranking. In 6 of the 12 submitted solutions in category 2, the correct chemical structure obtained the best score, whereas 3 molecules were ranked outside the top 5. All top ranked molecular formulas submitted in category 1 were correct. In addition, we present MAGMa results generated retrospectively for the remaining challenges. Successful application of the MAGMa algorithm required inclusion of the relevant candidate molecules, application of the appropriate mass tolerance and a sufficient degree of in silico fragmentation of the candidate molecules. Furthermore, the effect of the exhaustiveness of the candidate lists and limitations of substructure based scoring are discussed.
Original languageEnglish
Article numberS0033
Number of pages7
JournalMass Spectrometry
Volume3
Issue number3
DOIs
Publication statusPublished - 2014

Fingerprint Dive into the research topics of 'Automatic Compound Annotation from Mass Spectrometry Data Using MAGMa.'. Together they form a unique fingerprint.

Cite this