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authors Pierre-Marie Allard ORCID , Tiphaine PĂ©resse , Jonathan Bisson ORCID , Katia Gindro , Laurence Marcourt , Van Cuong Pham , Fanny Roussi , Marc Litaudon , Jean-Luc Wolfender ORCID
journal Analytical Chemistry (RoMEO status: White)
subjects Pharmacognosy Phytochemistry MS Fragmentation Molecular Networking Virtual pharmacognosy
Dereplication represents a key step for rapidly identifying known secondary metabolites in complex biological matrices. In this context, liquid-chromatography coupled to high resolution mass spectrometry (LC-HRMS) is increasingly used and, via untargeted data-dependent MS/MS experiments, massive amounts of detailed information on the chemical composition of crude extracts can be generated. An efficient exploitation of such data sets requires automated data treatment and access to dedicated fragmentation databases. Various novel bioinformatics approaches such as molecular networking (MN) and in-silico fragmentation tools have emerged recently and provide new perspective for early metabolite identification in natural products (NPs) research.
categories publications science