"Glyco-peakfinder"--de novo composition analysis of glycoconjugates

Proteomics. 2007 Dec;7(24):4435-44. doi: 10.1002/pmic.200700253.

Abstract

Mass spectrometric techniques are the key technology for rapid and reliable glycan analysis. However, the lack of robust, dependable, and freely available software for the (semi-) automatic annotation of mass spectra is still a severe bottleneck that hampers their rapid interpretation. In this article the "Glyco-Peakfinder" web-service is described allowing de novo determination of glycan compositions from their mass signals. Starting from a basic set of mandatory masses of glycan components, the calculation can be performed without any knowledge concerning the biological background of the sample or the fragmentation technique used. "Glyco-Peakfinder" assigns all types of fragment ions including monosaccharide cross-ring cleavage products and multiply charged ions. It provides full user control to handle modified glycans (persubstituted molecules, reducing-end modifications, glycoconjugates) and ion types. The formula applied to calculate the fragment masses and an outline of the implemented algorithm are discussed. A systematic evaluation of the dependence of all factors influencing the computation time revealed strikingly different impact of the individual calculation steps. To provide access to known carbohydrate structures a "composition search" in the open access database GLYCOSCIENCES.de can be performed. The service is available at the URL: www.eurocarbdb.org/applications/ms-tools.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Carbohydrate Conformation
  • Glycoconjugates / chemistry*
  • Molecular Weight
  • Monosaccharides / chemistry
  • Software Design
  • Spectrometry, Mass, Electrospray Ionization
  • Trisaccharides / chemistry

Substances

  • Glycoconjugates
  • Monosaccharides
  • Trisaccharides