Comparison of ESI-MS Spectra in MassBank Database

Author

Horai, Hisayuki ; Arita, Masanori ; Nishioka, Takaaki

Author_Institution

Inst. of Adv. Biosci., Keio Univ. & JST-BIRD, Yamagata

Volume

2

fYear

2008

fDate

27-30 May 2008

Firstpage

853

Lastpage

857

Abstract

Metabolomics is one of the most important topics in biology and medical science. In metabolomics, metabolites from biological samples are measured by mass spectrometry (MS) and then identified by database searches for similar spectra. Since spectra from the same compound may differ depending on measurement conditions, comparison measure is a crucial issue for identifying compounds from their spectra. A standard method for comparison is normalized dot product or cosine correlation between spectral peaks. We discuss the weighting scheme for preprocessing peak intensities and demonstrate comparison results for about 9,000 spectra in our publicly available MassBank database (http://www. massbank.jp/).

Keywords

biochemistry; biology computing; mass spectroscopic chemical analysis; medical computing; molecular biophysics; spectroscopy computing; ESI-MS; MassBank database; cosine correlation; electrospray ionization; mass spectra; metabolites; metabolomics; normalized dot product; Biomedical measurements; Databases; Electrons; Euclidean distance; Ionization; Libraries; Mass spectroscopy; Metabolomics; Organic compounds; Protons; Metabolomics; comparison measure; database search; mass spectrometry;

fLanguage

English

Publisher

ieee

Conference_Titel

BioMedical Engineering and Informatics, 2008. BMEI 2008. International Conference on

Conference_Location

Sanya

Print_ISBN

978-0-7695-3118-2

Type

conf

DOI

10.1109/BMEI.2008.339

Filename

4549297