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Article

GlycoWorkbench: A Tool for the Computer-Assisted Annotation of Mass Spectra of Glycans^†

Supporting Info

Alessio Ceroni^‡, Kai Maass^§, Hildegard Geyer^§, Rudolf Geyer^§, Anne Dell^‡ and Stuart M. Haslam*^‡

Division of Molecular Biosciences, Imperial College London, London, SW7 2AZ, U.K., and Institute of Biochemistry, Faculty of Medicine, University of Giessen, Germany

J. Proteome Res., 2008, 7 (4), pp 1650–1659

DOI: 10.1021/pr7008252

Publication Date (Web): March 1, 2008

†

Dedicated to Dr. Claus-Wilhelm “Willi” von der Lieth.

‡

Imperial College London.

University of Giessen.

* To whom correspondence should be addressed. Dr. Stuart Haslam, Division of Molecular Biosciences, Imperial College London, Exhibition Road, SW7 2AZ London, U.K. Fax: +44 207 225 0458. E-mail: s.haslam@imperial.ac.uk.

Abstract

Mass spectrometry is the main analytical technique currently used to address the challenges of glycomics as it offers unrivalled levels of sensitivity and the ability to handle complex mixtures of different glycan variations. Determination of glycan structures from analysis of MS data is a major bottleneck in high-throughput glycomics projects, and robust solutions to this problem are of critical importance. However, all the approaches currently available have inherent restrictions to the type of glycans they can identify, and none of them have proved to be a definitive tool for glycomics. GlycoWorkbench is a software tool developed by the EUROCarbDB initiative to assist the manual interpretation of MS data. The main task of GlycoWorkbench is to evaluate a set of structures proposed by the user by matching the corresponding theoretical list of fragment masses against the list of peaks derived from the spectrum. The tool provides an easy to use graphical interface, a comprehensive and increasing set of structural constituents, an exhaustive collection of fragmentation types, and a broad list of annotation options. The aim of GlycoWorkbench is to offer complete support for the routine interpretation of MS data. The software is available for download from: http://www.eurocarbdb.org/applications/ms-tools.

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