The GlycoWorkbench is a software tool designed for the glycomic
experts that unite an intuitive visual editor for building glycan
structures, a configurable mass calculator that can handle several
type of ions and derivatizations, and a tool for the computation of
structure fragments that can automatically annotate fragment peak
lists.
The main component of the GlycoWorkbench is the structure building
tool. The user can chose among a list of residues, markers and
substituents that aim to be as complete as possible, in order to let
every type of glycan structure to be drawn. The structures are
displayed automatically in various notations using predefined rules so
the user does not need to bother about residue placement. The simplest
use of this tool is to draw glycan structures for presentation
purposes. The drawn structures can be printed, exported into various
graphical formats or simply copied into other documents and editors
(like Word or PowerPoint).
The structure builder is coupled with a configurable mass calculator
that automatically compute the mass of the glycan during the building
process. Several types of ions and derivatizations can be selected and
both monoisotopic or average mass can be computed. The structure
builder and the mass calculator together form a valuable tool that can
help during the annotation of mass spectra and can speed up the trial
and error approach used to discover a structure with a certain mass.
Once a structure have been built, the fragmentation tool can be used
to compute every type of fragment with every number of cleavages from
the complete glycan. All the possible fragments can be generated or
only a subset of them for selected residues. Each fragment is
visualized with its mass and the structure can be copied in the
structure builder tool for further processing. Additionally, a
fragment peak list can be loaded and each peak can be automatically
annotated with the computed fragments.