SE52:/S01

Sample Set Information

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–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.
Authors	Fumio Matsuda, Ryo Nakabayashi, Yuji Sawada, Makoto Suzuki, Masami Yokota Hirai, Shigehiko Kanaya, Kazuki Saito
Reference	Matsuda F et al. (2011) Front. Plant Sci. 2:40. doi: 10.3389/fpls.2011.00040
Comment

The original paper is available at frontiers in PLANT SCIENCE.

The raw data files are available at DROP Met web site in PRIMe database of RIKEN.

Sample Information

ID	S01
Title	Seeds of 20 accessions of Arabidopsis thaliana
Organism - Scientific Name	Arabidopsis thaliana
Organism - ID	NCBI taxonomy:3702
Compound - ID
Compound - Source
Preparation	Seeds of 20 accessions of Arabidopsis thaliana, CS22676 Bay-0, CS22677 Bor-4, CS22678 Br-0, CS22679 Bur-0, CS22680 C24, CS22681 Col-0, CS22682 Cvi-0, CS22683 Est-1, CS22684 Fei-0, CS22685 Goettingen-7, CS22686 Ler-1, CS22687 NFA-8, CS22688 RRS-7, CS22689 RRS-10, CS22690 Sha, CS22691 Tamm-2, CS22692 Ts-1, CS22693 Tsu-1, CS22694 Van-0, and CS22695 Lov-5, were obtained from the ABRC.
Sample Preparation Details ID	SS01
Comment

Sample Preparation Details Information

ID	SS01
Title	Sample Preparation
Description	The seeds were soaked on MS agar plates and then incubated at 22°C under 16 h day and 8 h night conditions. At 18 days after germination, the aerial parts of the seedlings were harvested.
Comment_of_details