An increasing number of studies take advantage of ion mobility spectrometry (IMS) coupled to mass spectrometry (IMS-MS) to investigate the spatial structure of gaseous ions. Synthetic polymers occupy a unique place in the field of IMS-MS. Indeed, due to their intrinsic dispersity, they offer a broad range of homologous ions with different lengths. To help rationalize experimental data, various theoretical approaches have been described. First, the study of trend lines is proposed to derive physicochemical and structural parameters. However, the evaluation of data fitting reflects the overall behavior of the ions without reflecting specific information on their conformation. Atomistic simulations constitute another approach that provide accurate information about the ion shape. The overall scope of this review is dedicated to the synergy between IMS-MS and theoretical approaches, including computational chemistry, demonstrating the essential role they play to fully understand/interpret IMS-MS data.

中文翻译：

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聚合物离子的气相结构：结合理论方法和离子迁移谱

越来越多的研究利用离子淌度谱 (IMS) 与质谱 (IMS-MS) 联用来研究气态离子的空间结构。合成聚合物在 IMS-MS 领域占有独特的地位。事实上，由于它们固有的分散性，它们提供了范围广泛的不同长度的同源离子。为了帮助合理化实验数据，已经描述了各种理论方法。首先，建议研究趋势线以获得物理化学和结构参数。然而，数据拟合的评估反映了离子的整体行为，而不反映其构象的具体信息。原子模拟构成了另一种提供有关离子形状的准确信息的方法。