Belova Lidia, Caballero-Casero Noelia, Ballesteros Ana, Poma Giulia, van Nuijs Alexander L N, Covaci Adrian
Toxicological Centre, University of Antwerp, Antwerp, Belgium.
Department of Analytical Chemistry, Institute of Chemistry for Energy and the Environment, University of Córdoba, Córdoba, Spain.
Rapid Commun Mass Spectrom. 2024 Nov 15;38(21):e9901. doi: 10.1002/rcm.9901.
Ion-mobility (IM)-derived collision cross-section (CCS) values can serve as a valuable additional identification parameter within suspect and non-target screening studies of environmental contaminants. However, these applications require to assess the reproducibility of CCS calculations between different IM set-ups. Especially for the comparison of trapped and drift-tube IM (TIMS/DTIM) derived CCS values, data for environmental applications is lacking.
The presented study assessed the bias of TIMS derived CCS (CCS) values of 48 environmental contaminants from three classes in comparison to a previously established DTIM database. Based on two sets of isomeric bisphenols, the resolving power of both systems was compared, addressing the instrumental settings which influence the resolution of TIMS measurements.
For 91% of the datapoints, bias between CCS and CCS values (latter set as reference) were < 2%, indicating a good inter-platform reproducibility. TIMS resolving power was dependent on the selected mobility window and ramping times whereby a resolution of up to 116 was achieved. Similar resolving power was observed for multiplexed DTIMS data if a high-resolution post-processing step was implemented.
These results provide valuable insights in CCS reproducibility facilitating database transfer in future TIMS based studies. Knowledge on the influence of acquisition settings on robustness of CCS calculations and resolving power can ease method development supporting efficient development and reliable identifications of emerging environmental contaminants.
在环境污染物的可疑物和非目标筛查研究中，离子迁移率（IM）衍生的碰撞截面（CCS）值可作为一个有价值的额外鉴定参数。然而，这些应用需要评估不同IM装置之间CCS计算的可重复性。特别是对于阱式和漂移管IM（TIMS/DTIM）衍生的CCS值的比较，缺乏环境应用的数据。
本研究评估了48种来自三类环境污染物的TIMS衍生CCS（CCS）值与先前建立的DTIM数据库相比的偏差。基于两组异构双酚，比较了两个系统的分辨能力，探讨了影响TIMS测量分辨率的仪器设置。
对于91%的数据点，CCS和CCS值（后者作为参考）之间的偏差<2%，表明具有良好的平台间可重复性。TIMS分辨能力取决于所选的迁移率窗口和斜坡时间，由此实现了高达116的分辨率。如果实施高分辨率后处理步骤，对于多路复用DTIMS数据也观察到类似的分辨能力。
这些结果为CCS的可重复性提供了有价值的见解，有助于未来基于TIMS的研究中的数据库转移。关于采集设置对CCS计算的稳健性和分辨能力的影响的知识可以简化方法开发，支持新兴环境污染物的高效开发和可靠鉴定。
