MeRy-B: a web knowledgebase for the storage, visualization, analysis and annotation of plant NMR metabolomic profiles

MeRy-B, the first platform for plant 1H-NMR metabolomic profiles, is designed (i) to provide a knowledgebase of curated plant profiles and metabolites obtained by NMR, together with the corresponding experimental and analytical metadata, (ii) for queries and visualization of the data, (iii) to discriminate between profiles with spectrum visualization tools and statistical analysis, (iv) to facilitate compound identification. It contains lists of plant metabolites and unknown compounds, with information about experimental conditions, the factors studied and metabolite concentrations for several plant species, compiled from more than one thousand annotated NMR profiles for various organs or tissues.MeRy-B manages all the data generated by NMR-based plant metabolomics experiments, from description of the biological source to identification of the metabolites and determinations of their concentrations. It is the first database allowing the display and overlay of NMR metabolomic profiles selected through queries on data or metadata. MeRy-B is available from http://www.cbib.u-bordeaux2.fr/MERYB/index.php webcite.The set of low-molecular weight (usually < 1500 Da) molecules of an organism, organ or tissue is referred to as the metabolome [1], and the comprehensive qualitative and quantitative analysis of this set of molecules is called metabolomics [2]. Metabolome analyses aim to provide a holistic view of biochemical status at various levels of complexity, from the whole organism, organ or tissue, to the cell, at a given time. Metabolomics is increasingly widely used by plant biologists [3-6] studying the effects of genotype and biotic or abiotic environments [7-9] or the biochemical modifications associated with developmental changes [10,11]. It is also widely used by food scientists, for descriptions of changes in the organoleptic properties and nutritional quality of food [12] and evaluations of food authenticity [13]. It is also used in substantial equivalence studies