Application of Ion Mobility Spectrometry and the Derived Collision Cross Section in the Analysis of Environmental Organic Micropollutants,Environmental Science & Technology

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Application of Ion Mobility Spectrometry and the Derived Collision Cross Section in the Analysis of Environmental Organic Micropollutants
Environmental Science & Technology ( IF 10.8 ) Pub Date : 2023-12-13 , DOI: 10.1021/acs.est.3c03686
Xue-Chao Song _{1,

2,

3} , Elena Canellas ₃ , Nicola Dreolin ₄ , Jeff Goshawk ₄ , Meilin Lv _{2,

5} , Guangbo Qu _{1,

2,

6} , Cristina Nerin ₃ , Guibin Jiang _{1,

2,

6}

Affiliation

Ion mobility spectrometry (IMS) is a rapid gas-phase separation technique, which can distinguish ions on the basis of their size, shape, and charge. The IMS-derived collision cross section (CCS) can serve as additional identification evidence for the screening of environmental organic micropollutants (OMPs). In this work, we summarize the published experimental CCS values of environmental OMPs, introduce the current CCS prediction tools, summarize the use of IMS and CCS in the analysis of environmental OMPs, and finally discussed the benefits of IMS and CCS in environmental analysis. An up-to-date CCS compendium for environmental contaminants was produced by combining CCS databases and data sets of particular types of environmental OMPs, including pesticides, drugs, mycotoxins, steroids, plastic additives, per- and polyfluoroalkyl substances (PFAS), polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs), and polybrominated diphenyl ethers (PBDEs), as well as their well-known transformation products. A total of 9407 experimental CCS values from 4170 OMPs were retrieved from 23 publications, which contain both drift tube CCS in nitrogen (^DTCCS_N₂) and traveling wave CCS in nitrogen (^TWCCS_N₂). A selection of publicly accessible and in-house CCS prediction tools were also investigated; the chemical space covered by the training set and the quality of CCS measurements seem to be vital factors affecting the CCS prediction accuracy. Then, the applications of IMS and the derived CCS in the screening of various OMPs were summarized, and the benefits of IMS and CCS, including increased peak capacity, the elimination of interfering ions, the separation of isomers, and the reduction of false positives and false negatives, were discussed in detail. With the improvement of the resolving power of IMS and enhancements of experimental CCS databases, the practicability of IMS in the analysis of environmental OMPs will continue to improve.

中文翻译：

离子淌度谱和碰撞截面在环境有机微污染物分析中的应用

离子迁移谱 (IMS) 是一种快速气相分离技术，可以根据离子的大小、形状和电荷来区分离子。 IMS 衍生的碰撞截面 (CCS) 可以作为筛选环境有机微污染物 (OMP) 的额外识别证据。在这项工作中，我们总结了已发表的环境OMP实验CCS值，介绍了当前的CCS预测工具，总结了IMS和CCS在环境OMP分析中的使用，最后讨论了IMS和CCS在环境分析中的好处。通过结合 CCS 数据库和特定类型环境 OMP 的数据集，编制了最新的 CCS 环境污染物纲要，包括农药、药物、霉菌毒素、类固醇、塑料添加剂、全氟烷基物质和多氟烷基物质 (PFAS)、多环芳烃碳氢化合物 (PAH)、多氯联苯 (PCB) 和多溴二苯醚 (PBDE) 及其众所周知的转化产物。从 23 篇出版物中检索了来自 4170 个 OMP 的总共 9407 个实验 CCS 值，其中包含氮气中的漂移管 CCS ( ^DT CCS _{N ₂} ) 和氮气中的行波 CCS ( ^TW CCS _{N ₂} )。还对一系列公开可用和内部 CCS 预测工具进行了调查；训练集覆盖的化学空间和CCS测量的质量似乎是影响CCS预测精度的重要因素。然后，总结了IMS和衍生的CCS在各种OMP筛选中的应用，以及IMS和CCS的好处，包括增加峰容量、消除干扰离子、分离异构体、减少假阳性和假阴性，进行了详细讨论。随着IMS分辨率的提高和CCS实验数据库的完善，IMS在环境OMP分析中的实用性将不断提高。

更新日期：2023-12-13

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