Molecular Networking of High-Resolution Tandem Ion Mobility Spectra: A Structurally Relevant Way of Organizing Data in Glycomics?

Data
organization through molecular networks has been used in metabolomics
over the past years as a way to efficiently mine the massive amount
of structural information produced by tandem mass spectrometry (MS).
However, glycomics lags a step behind: carbohydrate structures involve
numerous levels of isomerism, making MS and tandem MS blind to many
key structural features of glycans. This roadblock can in part be
alleviated with gas-phase ion mobility spectrometry (IMS), a method
highly sensitive to isomerism. In this work, we propose a novel strategy
for structural glycomics: molecular networking of high-resolution
IMS/IMS spectra. We combine the cutting-edge strategies of tandem
IMS and molecular networking of spectral data. We demonstrate thatwhen
it comes to oligosaccharides and their numerous levels of isomerismsmolecular
networks based on IMS/IMS spectra are widely superior to MS/MS-based
networks to sort and organize molecules with a high degree of structural
relevance.