Trapped and drift-tube ion-mobility spectrometry for the analysis of environmental contaminants: Comparability of collision cross-section values and resolving power

Abstract

Rationale

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.

Methods

The presented study assessed the bias of TIMS derived CCS_N2 (^TIMSCCS_N2) 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.

Results

For 91% of the datapoints, bias between ^TIMSCCS_N2 and ^DTCCS_N2 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.

Conclusions

These results provide valuable insights in CCS_N2 reproducibility facilitating database transfer in future TIMS based studies. Knowledge on the influence of acquisition settings on robustness of ^TIMSCCS_N2 calculations and resolving power can ease method development supporting efficient development and reliable identifications of emerging environmental contaminants.