SE168:/S01

Sample Set Information

ID	TSE1330
Title	Automation of chemical assignment for identifying molecular formula of S-containing metabolites by combining metabolomics and chemoinformatics with 34S labeling
Description	Introduction Sulfur-containing metabolites (S-metabolites) in organisms including plants have unique benefits to humans. So far, few analytical methods have explored such metabolites. Objectives We aimed to develop an automatic chemically assigning platform by metabolomics and chemoinformatics with 34S labeling to identify the molecular formula of S-metabolites. Results We identified 35 molecular formulae for known S-metabolites and characterized 72 for unknown. Chemoinformatics required around 1.5 min to analyze a pair of the non-labeled and 34S-labeled data of the organ. Conclusion In this study, we developed an automation platform for automatically identifying the presence of S-metabolites. We identified the molecular formula of known S-metabolites, which are accessible in free databases, together with that of unknown. This analytical method did not focus on identifying the structure of S-metabolites, but on the automatic identification of their molecular formula.
Authors	Nakabayashi, R., Tsugawa, H.,Mori, T. and Saito, K.
Reference	Metabolomics, November 2016, 12:168, DOI: 10.1007/s11306-016-1115-5
Comment

http://link.springer.com/article/10.1007/s11306-016-1115-5

Sample Information

ID	S01
Title	Arabidopsis thaliana (ecotype Columbia-0)
Organism - Scientific Name	Arabidopsis thaliana
Organism - ID	NCBI taxonomy:3702
Compound - ID
Compound - Source
Preparation	Arabidopsis thaliana (ecotype Columbia-0) was used in this study. Non-labeled and 34S-labeled Arabidopsis plants were prepared by SI Science CO., LTD (Saitama, Japan). The plants were individually grown in pots filled with vermiculite, which were set in a plant growth room at 25 °C under a 16 h light/8 h dark cycle for 8 weeks. A non-labeled and an 34S-labeled liquid fertilizer (Table S1) was added to the plants daily. Different parts of the flower, including the silique, leaf, stem, and root, in 8-week-old Arabidopsis plants were harvested and immediately lyophilized at −55 °C. The lyophilized materials were stored at room temperature with silica gel.
Sample Preparation Details ID
Comment