The DOI matches its Crossref record; 55 of the 55 references it cites were found in a registry or an index.
Identification of novel micropollutants in wastewater by a combination of suspect and nontarget screening
Abstract
To detect site-specific, suspected and formerly unknown contaminants in a wastewater treatment plant effluent, we established a screening procedure based on liquid chromatography-high resolution mass spectrometry (LC-HRMS) with stepwise identification schemes. Based on automated substructure searches a list of 2160 suspected site-specific and documented water contaminants was reduced to those amenable to LC-HRMS. After searching chromatograms for exact masses of suspects, presumably false positive detections were stepwise excluded by retention time prediction, the evaluation of isotope patterns, ionization behavior, and HRMS/MS spectra. In nontarget analysis, peaks for identification were selected based on distinctive isotope patterns and intensity. The stepwise identification of nontarget compounds was automated by a plausibility check of molecular formulas using the Seven Golden Rules, an exclusion of compounds with presumably low commercial importance and an automated HRMS/MS evaluation. Six suspected and five nontarget chemicals were identified, of which two have not been previously reported as environmental pollutants.
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“Non-target analysis combined with high-resolution mass spectrometry (e.g., Orbitrap and quadrupole time of flight, QTOF) makes it possible to detect and recognize a wide range of substances.”
From Non-Target and Suspect Screening of Per- and Polyfluoroalkyl Substances in Airborne Particulate Matter in China (2018) · cites this paper as [14]
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The Challenge of Micropollutants in Aquatic Systems
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MassBank: a public repository for sharing mass spectral data for life sciences
Horai, H., Arita, M., Kanaya, S., Nihei, Y., Ikeda, T., Suwa, K., Ojima, Y., Tanaka, K., Tanaka, S., Aoshima, K., et al. (2010) · Journal of Mass Spectrometry · doi:10.1002/jms.1777 · Cited by 2,529
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Schymanski, E. L., Jeon, J., Gulde, R., Fenner, K., Ruff, M., Singer, H. P., & Hollender, J. (2014) · Environmental Science & Technology · doi:10.1021/es5002105 · Cited by 4,519
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Ruttkies, C., Schymanski, E., Wolf, S., Hollender, J., & Neumann, S. (2016) · Journal of Cheminformatics · doi:10.1186/s13321-016-0115-9 · Cited by 1,053
Nontarget Screening with High Resolution Mass Spectrometry in the Environment: Ready to Go?
Hollender, J., Schymanski, E., Singer, H., & Ferguson, P. L. (2017) · Environmental Science & Technology · doi:10.1021/acs.est.7b02184 · Cited by 785
Schymanski, E., Singer, H., Slobodnı́k, J., Ipolyi, I. M., Oswald, P., Krauss, M. K. V., Schulze, T., Haglund, P. S., Letzel, T., Grosse, S., et al. (2015) · Analytical and Bioanalytical Chemistry · doi:10.1007/s00216-015-8681-7 · Cited by 757
Self-citationEffect-directed analysis supporting monitoring of aquatic environments — An in-depth overview
Brack, W., Aı̈t-Aı̈ssa, S., Burgess, R. M., Busch, W., Creusot, N., Paolo, C. D., Escher, B. I., Hewitt, L. M., Hilscherová, K., Hollender, J., et al. (2016) · The Science of The Total Environment · doi:10.1016/j.scitotenv.2015.11.102 · Cited by 414
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Metadata
- Authors
- Hug, C., Ulrich, N., Schulze, T., Brack, W., & Krauss, M.
- Affiliations
- Helmholtz Centre for Environmental Research (DE)
- Corresponding author
- Hug, Christine
- Venue
- Environmental Pollution
- Publisher
- Elsevier BV
- Published
- 2014-01
- Volume
- 184
- Pages
- 25-32
- ISSN
- 0269-7491 (ISSN-L)
- OpenAlex
- W1998599125
- Cited by
- 252
- References
- 55
- Citations by year
- 2026: 6 · 2025: 11 · 2024: 15 · 2023: 10 · 2022: 25 · 2021: 25 · 2020: 24 · 2019: 25 · 2018: 18 · 2017: 28 · 2016: 30 · 2015: 25 · 2014: 10
- FWCI
- 9.71
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Environmental Pollution (publishedVersion)
- PubMed (publishedVersion)
- RWTH Publications (RWTH Aachen) (submittedVersion)
- Topics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Metabolomics and Mass Spectrometry Studies
- Life Sciences › Agricultural and Biological Sciences › Food Science › Pesticide Residue Analysis and Safety
- Physical Sciences › Environmental Science › Pollution › Pharmaceutical and Antibiotic Environmental Impacts
- Keywords
- micropollutants, wastewater treatment plant effluent, suspect screening, non-target screening, LC-HRMS, retention time prediction, isotope patterns
- MeSH terms
- Chromatography, Liquid, Environmental Monitoring, Mass Spectrometry, Waste Disposal, Fluid, Water Pollutants, Chemical, Wastewater
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