Using MS-FINDER for identifying 19 natural products in the CASMI 2016 contest.

ABSTRACT: In its fourth year, the CASMI 2016 contest was organized to evaluate current chemical structure identification strategies for 19 natural products using high-resolution LC-MS and LC-MS/MS challenge datasets using automated methods with or without the combination of other tools. These natural products originate from plants, fungi, marine sponges, algae, or micro-algae. Every compound annotation workflow must start with determination of elemental compositions. Of these 19 challenges, one was excluded by the organizers after submission. For the remaining 18 challenges, three software programs were used. MS-FINDER version 1.62 was able to correctly identify 89% of the molecular formulas using an internal database that comprised of 13 metabolomics repositories with 45,181 formulas. SIRIUS correc

SUBMITTER: Vaniya A 

PROVIDER: S-EPMC6771281 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature