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 o...
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| Veröffentlicht in: | Analytical chemistry (Washington) 2021-08, Vol.93 (31), p.10871-10878 |
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| creator | Ollivier, Simon Fanuel, Mathieu Rogniaux, Hélène Ropartz, David |
| description | 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 thatwhen it comes to oligosaccharides and their numerous levels of isomerismsmolecular 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. |
| doi_str_mv | 10.1021/acs.analchem.1c01244 |
| format | Article |
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| source | ACS Publications |
| subjects | Analytical chemistry Carbohydrates Chemical Sciences Chemistry High resolution Ionic mobility Ions Mass spectrometry Mass spectroscopy Metabolomics Mobility Networking Networks Oligosaccharides Polysaccharides Scientific imaging Spectra Spectroscopy |
| title | Molecular Networking of High-Resolution Tandem Ion Mobility Spectra: A Structurally Relevant Way of Organizing Data in Glycomics? |
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