Česká společnost pro hmotnostní spektrometrii

(13. ročník České konference hmotnostní spektrometrie a 11. Neformální proteomické setkání - ThS-14)
LC-HRMS for large-scale chemical exposure studies

Štěpán Koudelka ^1,2, Žiga Tkalec ^1,3, Elliott J Price ^1,2 *

1. RECETOX, Faculty of Science, Masaryk University, Brno, Czech Republic
2. Czech node of European Infrastructure for Human Exposome Research (EIRENE-CZ), Brno, Czech Republic
3. Department of Environmental Sciences, Jožef Stefan Institute, Ljubljana, Slovenia

Abstrakt

A novel liquid chromatography - Orbitrap mass spectrometry assay for screening of chemical exposure agents, suited for large-scale population analysis e.g. biomonitoring, clinical trials and cohort studies, has been established within the framework of EIRENE-CZ.
Briefly, analytes are separated upon pentabromobenzyl column with 9-minute methanol gradient, undergo electrospray ionisation and are detected via full scan - all ion fragmentation operated at minimum 60K resolution and scanning 70-1000 m/z. The assay has been applied to extracts of various biofluids (urine, serum, plasma) and environmental matrices (dust, plants, microplastics) within the scope of multiple collaborative initiatives, and has excelled in multi-laboratory comparative non-targeted analysis performance assessments viz. detection coverage (wide physicochemical space, i.e., retention cLogP from −3.34 to 12.95; low detection limits), reliable relative quantification (high linearity and sensitivity) and increased throughput. The assay is accompanied by a five-fold cross-validated quantitative structure retention relationship model, with R2-score of 0.96 and mean absolute error of 0.27 minutes, enabling accurately predicted retention times to support suspect annotation.
We shall present an overview of the iterative method development, quality control and quality assurance procedures implemented, and share the status of ongoing multi-site assay replication across numerous Orbitrap models (Fusion Tribrid, Exploris 480, Exploris 240).

* Korespondující autor: elliott.price@recetox.muni.cz

Literatura

1. Tkalec Ž. et al.: Anal Chim Acta 1356, 343942 (2025)

Poděkování:

The authors acknowledge the European Union's Horizon Europe programme under the grant agreement 101130769 (FRANKIE) and 101079789 (EIRENE PPP), the European Union's Horizon 2020 research and innovation programme under grant agreement 857560 (CETOCOEN Excellence), the National Institute for Neurological Research (Programme EXCELES, ID Project No. LX22NPO5107), funded by the European Union – Next Generation EU, the RECETOX Research Infrastructure (No LM2023069) financed by the MEYS (No CZ.02.1.01/0.0/0.0/17_043/0009632) and SALVAGE (CZ.02.01.01/00/22_008/0004644) financed by MEYS, co-funded by the European Union. The views expressed are those of the author(s) and do not necessarily reflect those of the EU or REA.