Deciphering complex metabolite mixtures by unsupervised and supervised substructure discovery and semi-automated annotation from MS/MS spectra
Simon Rogers, Cher Wei Ong, Joe Wandy, Madeleine Ernst, Lars Ridder, Justin J. J. van der Hooft
This paper introduces methods to improve metabolite annotation using substructure discovery and machine learning, along with a database for shared motifs.
Faraday Discussions · Jan 1, 2019Peer-reviewedBioinformatics