Sample Set ID SE52
Title Mass spectra-based framework for automated structural elucidation of metabolome data to explore phytochemical diversity
Description A novel framework for automated elucidation of metabolite structures in liquid chromatography窶杜ass spectrometer metabolome data was constructed by integrating databases. High-resolution tandem mass spectra data automatically acquired from each metabolite signal were used for database searches. Three distinct databases, KNApSAcK, ReSpect, and the PRIMe standard compound database, were employed for the structural elucidation. The outputs were retrieved using the CAS metabolite identifier for identification and putative annotation. A simple metabolite ontology system was also introduced to attain putative characterization of the metabolite signals.The automated method was applied for the metabolome data sets obtained from the rosette leaves of 20 Arabidopsis accessions. Phenotypic variations in novel Arabidopsis metabolites among these accessions could be investigated using this method.
Authors Fumio Matsuda, Ryo Nakabayashi, Yuji Sawada, Makoto Suzuki, Masami Y. Hirai, Shigehiko Kanaya, Kazuki Saito
Reference Matsuda F et al. (2011) frontiers in PLANT SCIENCE Volume2 Article40
Comment -
Experimental Conditions conditions (1)