2013 Fiscal Year Final Research Report
Structure Estimation from Metabolite Mass Spectra
| Project/Area Number |
23310143
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Applied genomics
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| Research Institution | The University of Tokyo |
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Principal Investigator |
ARITA Masanori 東京大学, 理学(系)研究科(研究院), 准教授 (10356389)
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| Project Period (FY) |
2011-04-01 – 2014-03-31
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| Keywords | バイオデータベース / マススペクトル |
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| Research Abstract |
We collected standard mass spectra from GC/MS for primary metabolites from five different research institutions in the world and compared their spectra after consolidating metabolite names and identifiers. Compared results were summarized as a standard library of theoretical spectra. For ESI spectra, we consolidated metabolite names and spectra from multiple repositories such as MassBank, PRIMe, and KNApSAcK. The spectra were compared and merged by considering peak distribution and abundances. In addition, methods for visualizing and comparing chromatograms were also developed. For secondary metabolites, we investigated fragmentation patterns of flavanone, flavone and flavonol and recognized similarity between CID and ESI spectra.
Such results are summarized in our wiki-based data repository. The chromatographic and spectral analyses were realized as a GUI-based software program.
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