Umweltanalytik

Nontarget screening

We are active in the Expert Committee for Nontarget Screening of the Water Chemical Society (GDCh, Association of German Chemists), in the US working group BP4NTS (benchmarks and publications or non-targeted analysis) initiated from NIST/EPA, and we are developing workflows for NTS measurements and data evaluation.

NTS for poly and perfluorinated alkylsubstances (PFAS)

We developed NTS approaches and algorithms for the data evaluation of PFAS in soil and water based on Kendrick mass defect analysis and a comprehensive evaluation of MS fragmentation data, which were included in PFAScreen, an open-source tool for a complete NTS workflow for PFAS, from feature finding to data prioritization and visualization to library matching.

  • Zweigle, J., Bugsel, B., Fabregat-Palau, J. and Zwiener, C. (2024) PFAScreen — an open-source tool for automated PFAS feature prioritization in non-target HRMS data. Analytical and Bioanalytical Chemistry 416, 349 - 362.  DOI: 10.1007/s00216-023-05070-2
  • Bugsel, B., Zweigle, J. and Zwiener, C. (2023) Nontarget screening strategies for PFAS prioritization and identification by high resolution mass spectrometry: A review. Trends in Environmental Analytical Chemistry 40, e00216.   DOI: 10.1016/j.teac.2023.e00216
  • Zweigle, J.; Bugsel, B.; Zwiener, C., Efficient PFAS prioritization in non-target HRMS data: systematic evaluation of the novel MD/C-m/C approach. Anal. Bioanal. Chem. 2023, 415, 1791-1801.  DOI: 10.1007/s00216-023-04601-1
  • Zweigle, J.; Bugsel, B.; Zwiener, C., FindPFΔS: Non-target screening for PFAS – Comprehensive data mining for MS2 fragment mass distances. Anal. Chem. 2022, 94, 10788-10796.  DOI: 10.1021/acs.analchem.2c01521
  • Bugsel, B.; Bauer, R.; Herrmann, F.; Maier, M. E.; Zwiener, C., LC-HRMS screening of per- and polyfluorinated alkyl substances (PFAS) in impregnated paper samples and contaminated soils. Anal Bioanal Chem 2022, 414, 1217-1225.   DOI: 10.1007/s00216-021-03463-9
  • Bugsel, B.; Zwiener, C., LC-MS screening of poly- and perfluoroalkyl substances in contaminated soil by Kendrick mass analysis. Anal Bioanal Chem 2020, 412, 4797-4805.  DOI: 10.1007/s00216-019-02358-0

 

NTS Guideline: the expert committee for non-target screening in the Water Chemical Society just finished the Guideline on the “Use of non-target screening by means of LC-ESI-HRMS in water analysis” (download at http://www.wasserchemische-gesellschaft.de)

  • Merel, S. and Zwiener, C. (2016) Assessing Transformation Products of Chemicals by Non-Target and Suspect Screening Strategies and Suspect Screening − Strategies and Workflows. Drewes, J.E. and Letzel, T. (eds), pp. 3-27, American Chemical Society, Washington, DC.
  • Schymanski, E., Singer, H., Slobodnik, J., Ipolyi, I., Oswald, P., Krauss, M., Schulze, T., Haglund, P., Letzel, T., Grosse, S., Thomaidis, N., Bletsou, A., Zwiener, C., Ibáñez, M., Portolés, T., de Boer, R., Reid, M., Onghena, M., Kunkel, U., Schulz, W., Guillon, A., Noyon, N., Leroy, G., Bados, P., Bogialli, S., Stipaničev, D., Rostkowski, P. and Hollender, J. (2015) Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis. Analytical and Bioanalytical Chemistry 407(21), 6237-6255.   10.1007/s00216-015-8681-7
  • Jobelius, C., Frimmel, F.H. and Zwiener, C. (2014) Mass spectrometric screening and identification of acidic metabolites in fulvic acid fractions of contaminated groundwater. Analytical and Bioanalytical Chemistry 406(14), 3415-3429.   10.1007/s00216-014-7783-y
  • Zedda, M. and Zwiener, C. (2012) Is nontarget screening of emerging contaminants by LC-HRMS successful? A plea for compound libraries and computer tools. Analytical and Bioanalytical Chemistry 403(9), 2493-2502.   10.1007/s00216-012-5893-y