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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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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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