Organic Synthesis and Mass Spectrometry Laboratory, Center of Innovation and Research in Materials and Polymers (CIRMAP), University of Mons, UMONS, Mons, Belgium.
Laboratory for Chemistry of Novel Materials, Center of Innovation and Research in Materials and Polymers (CIRMAP), University of Mons, UMONS, Mons, Belgium.
Mass Spectrom Rev. 2023 Jul-Aug;42(4):1129-1151. doi: 10.1002/mas.21745. Epub 2021 Nov 8.
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.
越来越多的研究利用离子淌度谱（IMS）与质谱（IMS-MS）联用技术来研究气态离子的空间结构。合成聚合物在 IMS-MS 领域占据着独特的地位。事实上，由于其固有离散性，它们提供了具有不同长度的广泛同源离子。为了帮助合理化实验数据，已经描述了各种理论方法。首先，提出了研究趋势线的方法，以推导出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，而没有反映其构象的具体信息。原子模拟则是另一种提供关于离子形状的准确信息的方法。这篇综述的总体范围致力于 IMS-MS 与理论方法（包括计算化学）之间的协同作用，展示了它们在充分理解/解释 IMS-MS 数据方面所发挥的重要作用。
