Publications
Following publications have been announced by our department Organic Environmental Chemistry. For further information please contact the marked co-authors of the publications:
Yang, Y., Li, C., Yang, L., Zhu, H., Xie, Z., Falandysz, J., Weber, R., Qin, L., & Liu, G. (2024): Linking industrial emissions and dietary exposure to human burdens of polychlorinated naphthalenes. Science of The Total Environment, Vol 951, 175733, doi:10.1016/j.scitotenv.2024.175733
Abstract:
Relationships between toxic pollutant emissions during industrial processes and toxic pollutant dietary intakes and adverse health burdens have not yet been quantitatively clarified. Polychlorinated naphthalenes (PCNs) are typical industrial pollutants that are carcinogenic and of increasing concern. In this study, we established an interpretable machine learning model for quantifying the contributions of industrial emissions and dietary intakes of PCNs to health effects. We used the SHapley Additive exPlanations model to achieve individualized interpretability, enabling us to evaluate the specific contributions of individual feature values towards PCNs concentration levels. A strong relationship between PCN dietary intake and body burden was found using a robust large-scale PCN diet survey database for China containing the results of the analyses of 17,280 dietary samples and 4480 breast milk samples. Industrial emissions and dietary intake contributed 12 % and 52 %, respectively, of the PCN burden in breast milk. The model quantified the contributions of food consumption and industrial emissions to PCN exposure, which will be useful for performing accurate health risk assessments and developing reduction strategies of PCNs.
Celma, I., Alygizakis, N., Belova, L., Bijlsma, L., Fabregat-Safont, D., Menger, F., & Gil-Solsona, R. (2024): Ion mobility separation coupled to high-resolution mass spectrometry in environmental analysis – Current state and future potential. Trends in Environmental Analytical Chemistry, Volume 43, https://doi.org/10.1016/j.teac.2024.e00239
Abstract:
The hyphenation of ion mobility separation (IMS) with high-resolution mass spectrometry (HRMS) presents a milestone in the screening of organic micropollutants (OMPs) in complex environmental matrices. Its use has become progressively more widespread in environmental analysis and has led to the development of novel analytical strategies. This work provides a comprehensive overview of the advantages of using IMS-HRMS instrumentation, with a special focus on environmental screening studies. IMS provides an additional parameter for OMP identification, a reduction of spectral background noise and the power to resolve isomeric/isobaric coeluting interferences. These advantages lead to a reduction of false positive identifications. By describing the fundamentals and rationale behind the observed advancements, we highlight areas for further development that will unlock new potential of IMS-HRMS. For example, an enhanced availability of empirical IMS data following the FAIR principles, a better standardization of IMS-HRMS data processing workflows and a higher IMS resolving power are possible ways to advance the use of IMS-HRMS instruments for the analysis of complex environmental samples.
