メタボローム・マススペクトルデータベース

西岡 孝明; 蓬莱 尚幸; 有田 正規; 金谷 重彦

doi:10.11545/ciqs.2006.0.JL7.0

29th Symposium on Chemical Information and Computer Sciences, Niigata

DOI https://doi.org/10.11545/ciqs.2006.0.JL7.0

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Japanese Society for Information and Systems in Education (Approaval)

Keynote Lecture

metabolome mass spectral database

*Takaaki Nishioka, Hisayuki Horai, Masanori Arita, Shigehiko Kanaya

Author information

Keywords: high resolution mass spectrometry, automatic structure elucidation

CONFERENCE PROCEEDINGS FREE ACCESS

Pages JL7

Details

Abstract

High-resolutional mass spectrometry with a combination of HPLC or CE are widely applied to life sciences. When extracts from cells or tissues are analyzed with such LC-CID-high-resokutional MS, they give several thousands of peaks. However, only a few fraction of the spectral data is manually analyzed to identify chemical sturctures of metabolites; the rest of the spectra is left unidentified. Development of a tool to interprete high-resolutional mass spectra automatically and to help to elucidate chemical structures is essential for metabolomics. For the development, it is essential to construct a database by collecting high-resolutional mass spectra. From April 2006, we have started a project to construct such a database and to develop tools for helping automatic structure elucidation. Here we report about the goal, strategy and present status of Metabolome Mass Spectral Database that has started from April 2006.

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