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Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry
Abstract
Wastewater effluents contain a multitude of organic contaminants and transformation products, which cannot be captured by target analysis alone. High accuracy, high resolution mass spectrometric data were explored with novel untargeted data processing approaches (enviMass, nontarget, and RMassBank) to complement an extensive target analysis in initial "all in one" measurements. On average 1.2% of the detected peaks from 10 Swiss wastewater treatment plant samples were assigned to target compounds, with 376 reference standards available. Corrosion inhibitors, artificial sweeteners, and pharmaceuticals exhibited the highest concentrations. After blank and noise subtraction, 70% of the peaks remained and were grouped into components; 20% of these components had adduct and/or isotope information available. An intensity-based prioritization revealed that only 4 targets were among the top 30 most intense peaks (negative mode), while 15 of these peaks contained sulfur. Of the 26 nontarget peaks, 7 were tentatively identified via suspect screening for sulfur-containing surfactants and one peak was identified and confirmed as 1,3-benzothiazole-2-sulfonate, an oxidation product of a vulcanization accelerator. High accuracy, high resolution data combined with tailor-made nontarget processing methods (all available online) provided vital information for the identification of a wider range of heteroatom-containing compounds in the environment.
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Ruttkies, C., Schymanski, E. L., Wolf, S., Hollender, J., & Neumann, S. (2016) · Journal of Cheminformatics · doi:10.1186/s13321-016-0115-9 · Cited by 1,052
Self-citationNontarget Screening with High Resolution Mass Spectrometry in the Environment: Ready to Go?
Hollender, J., Schymanski, E. L., Singer, H. P., & Ferguson, P. L. (2017) · Environmental Science & Technology · doi:10.1021/acs.est.7b02184 · Cited by 733
Self-citationMind the gap: persistent and mobile organic compounds—water contaminants that slip through
Reemtsma, T., Berger, U., Arp, H. P. H., Gallard, H., Knepper, T. P., Neumann, M., Quintana, J. B., & Voogt, P. D. (2016) · Environmental Science & Technology · doi:10.1021/acs.est.6b03338 · Cited by 424
Strynar, M., Dagnino, S., McMahen, R., Liang, S., Lindstrom, A., Andersen, E., McMillan, L., Thurman, M., Ferrer, I., & Ball, C. (2015) · Environmental Science & Technology · doi:10.1021/acs.est.5b01215 · Cited by 386
Gago-Ferrero, P., Bletsou, A. A., Damalas, D. E., Aalizadeh, R., Alygizakis, N. A., Singer, H. P., Hollender, J., & Thomaidis, N. S. (2020) · Journal of Hazardous Materials · doi:10.1016/j.jhazmat.2019.121712 · Cited by 254
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Huntscha, S., Hofstetter, T. B., Schymanski, E. L., Spahr, S., & Hollender, J. (2014) · Environmental Science & Technology · doi:10.1021/es405694z · Cited by 140
Self-citationPFAS on atmospheric aerosol particles: A review
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Nontarget Screening Reveals Time Trends of Polar Micropollutants in a Riverbank Filtration System
Albergamo, V., Schollée, J. E., Schymanski, E. L., Helmus, R., Timmer, H., Hollender, J., & de Voogt, P. (2019) · Environmental Science & Technology · doi:10.1021/acs.est.9b01750 · Cited by 118
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“The PCDL contained 3793 PFAS extracted from the Norman Suspect List Exchange (OECDPFAS) [36], and 727 hydrocarbon surfactants (monoisotopic mass: 100–1200) extracted from the surfactant suspect list curated by Schymanski et al. (2014) [37].”
MethodApplication of Nontarget High Resolution Mass Spectrometry Data to Quantitative Source Apportionment
Peter, K. T., Wu, C., Tian, Z., & Kolodziej, E. P. (2019) · Environmental Science & Technology · doi:10.1021/acs.est.9b04481 · Cited by 50
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Metadata
- Authors
- Schymanski, E. L., Singer, H. P., Longrée, P., Loos, M., Ruff, M., Stravs, M. A., Ripollés Vidal, C., & Hollender, J.
- Venue
- Environmental Science & Technology
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-01-14
- Volume
- 48
- Issue
- 3
- Pages
- 1811-1818
- ISSN
- 0013-936X (ISSN-L)
- 1520-5851
- OpenAlex
- W2315565293
- Cited by
- 414
- References
- 2
- FWCI
- 21.04
- Type
- journal article
- Language
- en
- Open access
- closed
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