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Updated: May 21, 2026

Single-throughput Complementary High-resolution Analytical Techniques for Characterizing Complex Natural Organic Matter Mixtures
Published on: January 7, 2019
Mass spectra-based framework for automated structural elucidation of metabolome data to explore phytochemical
Fumio Matsuda1, Ryo Nakabayashi, Yuji Sawada
1RIKEN Plant Science Center Yokohama, Japan.
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.
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