Structure Estimation from Metabolite Mass Spectra

根据代谢物质谱进行结构估计

• 批准号: 23310143
• 负责人: ARITA Masanori
• 金额: $ 12.56万
• 依托单位: The University of Tokyo
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2011
• 资助国家: 日本
• 起止时间: 2011-04-01 至 2014-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23310143/
• 关键词: バイオデータベース; マススペクトル; データベース; フラグメンテーション; GC/MS

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.

我们收集了来自世界上五个不同研究机构的初级代谢物的GC/MS标准质谱，并在合并代谢物名称和标识符后比较了它们的光谱。将比较结果汇总为标准理论光谱库。 对于ESI光谱，我们整合了来自多个存储库（如MassBank、PRIMe和KNApSAcK）的代谢物名称和光谱。通过考虑峰分布和丰度，对光谱进行比较和合并。此外，还开发了可视化和比较色谱图的方法。对于次生代谢物，我们研究了黄烷酮，黄酮和黄酮醇的裂解模式，并认识到CID和ESI光谱之间的相似性。色谱和光谱分析实现为基于GUI的软件程序。

项目成果

Cyberinfrastructure for metabolomics and synthetic biology

代谢组学和合成生物学的网络基础设施

• 发表时间: 2012
• 作者: M. Naito;K. Sato;M. Shoji;H. Yukitake;Y. Ogura;T. Hayashi;K. Nakayama;Arita M
• 通讯作者: Arita M

Wax ester and lipophilic compound profiling of Euglena gracilis by gas chromatography-mass spectrometry: toward understanding of wax ester fermentation under hypoxia

• DOI: 10.1007/s11306-014-0687-1
• 发表时间: 2015-02-01
• 期刊: METABOLOMICS
• 影响因子: 3.6
• 作者: Furuhashi, Takeshi;Ogawa, Takumi;Ohta, Daisaku
• 通讯作者: Ohta, Daisaku

Update on Lipid Databank and other lipidomics initiatives

脂质数据库和其他脂质组学计划的更新

• 发表时间: 2012
• 作者: 山下修治;平間正博;Arita M
• 通讯作者: Arita M

Exploration of Polar Lipid Accumulation Profiles in Euglena gracilis Using LipidBlast, a MS/MS Spectral Library Constructed in Silico

使用 LipidBlast（计算机构建的 MS/MS 谱库）探索眼虫中的极性脂质积累曲线

• 发表时间: 2014
• 期刊: Bioscience Biotechnology and Biochemistry
• 影响因子: 1.6
• 作者: Ogawa T;Furuhashi T;Okazawa A;Nakai R;Nakazawa M;Kind T;Fiehn O;Kanaya S;Arita M;Ohta D
• 通讯作者: Ohta D

MassBank and its Future

MassBank 及其未来

• 发表时间: 2014
• 作者: K. Ohsawa;M. Yoshida;T. Doi;Arita M
• 通讯作者: Arita M