AUTHOR=Matsuda Fumio , Nakabayashi Ryo , Sawada Yuji , Suzuki Makoto , Hirai Masami Y., Kanaya Shigehiko , Saito Kazuki TITLE=Mass Spectra-Based Framework for Automated Structural Elucidation of Metabolome Data to Explore Phytochemical Diversity JOURNAL=Frontiers in Plant Science VOLUME=2 YEAR=2011 URL=https://www.frontiersin.org/journals/plant-science/articles/10.3389/fpls.2011.00040 DOI=10.3389/fpls.2011.00040 ISSN=1664-462X ABSTRACT=

A novel framework for automated elucidation of metabolite structures in liquid chromatography–mass 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.