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

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Molecular Networking of High-Resolution Tandem Ion Mobility Spectra: A Structurally Relevant Way of Organizing Data in Glycomics?
Analytical Chemistry ( IF 6.7 ) Pub Date : 2021-07-29 , DOI: 10.1021/acs.analchem.1c01244
Simon Ollivier _{1,

2} , Mathieu Fanuel _{1,

2} , Hélène Rogniaux _{1,

2} , David Ropartz _{1,

2}

Affiliation

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.

中文翻译：

高分辨率串联离子迁移谱的分子网络：在糖组学中组织数据的结构相关方式？

过去几年，通过分子网络组织数据已被用于代谢组学，作为一种有效挖掘串联质谱 (MS) 产生的大量结构信息的方法。然而，糖组学落后了一步：碳水化合物结构涉及多种异构水平，这使得 MS 和串联 MS 对聚糖的许多关键结构特征视而不见。气相离子迁移谱 (IMS) 是一种对异构现象高度敏感的方法，可以部分缓解这一障碍。在这项工作中，我们提出了一种结构糖组学的新策略：高分辨率 IMS/IMS 光谱的分子网络。我们结合了串联 IMS 和光谱数据分子网络的前沿策略。

更新日期：2021-08-10

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