title: "Glyco-peakfinder"--de novo composition analysis of glycoconjugates.
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.
authors: Institute of Biochemistry, Faculty of Medicine, University of Giessen, Germany.
authors: Kai
authors: K
authors: Maass
authors: René
authors: R
authors: Ranzinger
authors: Hildegard
authors: H
authors: Geyer
authors: Claus-Wilhelm
authors: CW
authors: von der Lieth
authors: Rudolf
authors: R
authors: Geyer
mesh_terms: D000465:Algorithms; D002236:Carbohydrate Conformation; D006001:Glycoconjugates / Q000737:chemistry*; D008970:Molecular Weight; D009005:Monosaccharides / Q000737:chemistry; D012985:Software Design; D021241:Spectrometry, Mass, Electrospray Ionization; D014312:Trisaccharides / Q000737:chemistry
chemical_list: D006001:Glycoconjugates; D009005:Monosaccharides; D014312:Trisaccharides