2010年7月
MassBank: a public repository for sharing mass spectral data for life sciences
JOURNAL OF MASS SPECTROMETRY
- 巻
- 45
- 号
- 7
- 開始ページ
- 703
- 終了ページ
- 714
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1002/jms.1777
- 出版者・発行元
- JOHN WILEY & SONS LTD
MassBank is the first public repository of mass spectra of small chemical compounds for life sciences (<3000 Da). The database contains 605 electron-ionization mass spectrometry(EI-MS), 137 fast atom bombardment MS and 9276 electrospray ionization (E51)-MS(n) data of 2337 authentic compounds of metabolites, 11 545 EI-MS and 834 other-MS data of 10 286 volatile natural and synthetic compounds, and 3045 ESI-MS(2) data of 679 synthetic drugs contributed by 16 research groups (January 2010). ESI-MS(2) data were analyzed under nonstandardized, independent experimental conditions. MassBank is a distributed database. Each research group provides data from its own MassBank data servers distributed on the Internet. MassBank users can access either all of the MassBank data or a subset of the data by specifying one or more experimental conditions. In a spectral search to retrieve mass spectra similar to a query mass spectrum, the similarity score is calculated by a weighted cosine correlation in which weighting exponents on peak intensity and the mass-to-charge ratio are optimized to the ESI-MS(2) data. MassBank also provides a merged spectrum for each compound prepared by merging the analyzed ESI-MS(2) data on an identical compound under different collision-induced dissociation conditions. Data merging has significantly improved the precision of the identification of a chemical compound by 21-23% at a similarity score of 0.6. Thus, MassBank is useful for the identification of chemical compounds and the publication of experimental data. Copyright (C) 2010 John Wiley & Sons, Ltd.
- リンク情報
- ID情報
-
- DOI : 10.1002/jms.1777
- ISSN : 1076-5174
- PubMed ID : 20623627
- Web of Science ID : WOS:000280482800001