This tool facilitates structure identification task using MS/MS analysis.
The starting point for that is usually a composition selected at the end
of MS1 analysis. From here, users can proceed in three ways:
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Infer candidate structures using de novo approach. Here algorithm at the first stage
generates structure prototypes as a combination of pre-defined cores and antennae.
Prototypes are ranked based on which diagnostic ions have been detected.
At the second stage, top prototypes yield plausible structures by trying
various linkages. These structures are in turn ranked by number of detected
diagnostic ions and coverage.
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Search open glycan databases. Here we use public database profided by
CDF website. We search the database
by MS1 composition and then rank the structures found by their coverage.
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Manually construct and test molecule structures using their own expert knowledge.
Here user will go directly to in silico fragmentation module where they
can simulate and examine structure fragmentation.
Either way, user ens up in the in silico module. Here user can simulate
theoretical structure fragmentation and compare it against the observed
MS/MS spectrum using number of criteria (coverage, unique ions, etc)