Ring Structure Prediction of Chemical Structure of Metabolite Using ESI-MS2 Mass Spectral Data

Research Project

Project/Area Number	26505013
Research Category	Grant-in-Aid for Scientific Research (C)
Allocation Type	Multi-year Fund
Section	一般
Research Field	オミクス計測科学
Research Institution	Ibaraki National College of Technology
Principal Investigator	HORAI Hisayuki 茨城工業高等専門学校, 電子情報工学科, 教授 (80633346)
Research Collaborator	KAWASAKI Toshihiro
Project Period (FY)	2014-04-01 – 2017-03-31
Project Status	Completed (Fiscal Year 2016)
Budget Amount *help	¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000) Fiscal Year 2016: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000) Fiscal Year 2015: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000) Fiscal Year 2014: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Keywords	質量分析 / 部分構造予測 / 環構造 / プロダクトイオン / 部分構造推定
Outline of Final Research Achievements	Prediction method of chemical structure of an unknown chemical compound using mass spectral data of known chemical compounds is proposed and the predictability is validated. This method is effective to predict a ring substructure which is eventually a fundamental structure of a chemical compound. Each peak's score to appear in a spectrum of a known compounds which has a ring is calculated, and average of scores of peaks in a spectrum of an unknown compounds is calculated.

Report

(4 results)