2016 Fiscal Year Final Research Report
Ring Structure Prediction of Chemical Structure of Metabolite Using ESI-MS2 Mass Spectral Data
| Project/Area Number |
26505013
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
オミクス計測科学
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| Research Institution | Ibaraki National College of Technology |
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Principal Investigator |
HORAI Hisayuki 茨城工業高等専門学校, 電子情報工学科, 教授 (80633346)
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| Research Collaborator |
KAWASAKI Toshihiro
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| Project Period (FY) |
2014-04-01 – 2017-03-31
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| Keywords | 質量分析 / 部分構造予測 / 環構造 / プロダクトイオン |
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| 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.
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| Free Research Field |
Computer Science
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