Journal
FRONTIERS IN PLANT SCIENCE
Volume 2, Issue -, Pages -Publisher
FRONTIERS MEDIA SA
DOI: 10.3389/fpls.2011.00040
Keywords
metabolome analysis; liquid chromatography-mass spectrometry; structural elucidation; database searching; natural variations in secondary metabolite
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Funding
- Ministry of Agriculture, Forestry and Fisheries of Japan (Genomics for Agricultural Innovation) [NVR-0005]
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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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