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Authors: Adriano RutzORCID , Miwa Dounoue-Kubo, Simon Ollivier, Jonathan BissonORCID , Mohsen Bagheri, Tongchai Saesong, Samad Nejad Ebrahimi, Kornkanok Ingkaninan, Jean-Luc WolfenderORCID , Pierre-Marie AllardORCID
Journal: Frontiers in Plant Science (RoMEO status: Green)
Subjects:
Mass spectrometry (MS) offers unrivalled sensitivity for the metabolite profiling of complex biological matrices encountered in natural products (NP) research. The massive and complex sets of spectral data generated by such platforms require computational approaches for their interpretation. Within such approaches, computational metabolite annotation automatically links spectral data to candidate structures via a score, which is usually established between the acquired data and experimental or theoretical spectral databases (DB). This process leads to various candidate structures for each MS features.
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categories publications science
Authors: Pierre-Marie AllardORCID , Jonathan BissonORCID , Antonio AzzolliniORCID , Guido F. PauliORCID , Geoffrey A Cordell, Jean-Luc WolfenderORCID
Journal: Current Opinion in Biotechnology (RoMEO status: Green)
Subjects:
Humans have co-evolved alongside numerous other organisms, some having a profound effect on health and nutrition. As the earliest pharmaceutical subject, pharmacognosy has evolved into a meta-discipline devoted to natural biomedical agents and their functional properties. While the acquisition of expanding data volumes is ongoing, contextualization is lagging. Thus, we assert that the establishment of an integrated and open databases ecosystem will nurture the discipline. After proposing an epistemological framework of knowledge acquisition in pharmacognosy, this study focuses on recent computational and analytical approaches.
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categories publications science
Authors: Pierre-Marie AllardORCID , Tiphaine PĂ©resse, Jonathan BissonORCID , Katia Gindro, Laurence Marcourt, Van Cuong Pham, Fanny Roussi, Marc Litaudon, Jean-Luc WolfenderORCID
Journal: Analytical Chemistry (RoMEO status: White)
Subjects:
MS
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.
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categories publications science