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=<p>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 <italic>Arabidopsis</italic> accessions. Phenotypic variations in novel <italic>Arabidopsis</italic> metabolites among these accessions could be investigated using this method.
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