Cited by 252Metabolomics and Mass Spectrometry StudiesPesticide Residue Analysis and SafetyPharmaceutical and Antibiotic Environmental Impacts

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Identification of novel micropollutants in wastewater by a combination of suspect and nontarget screening

Hug, Christine, Ulrich, Nadin, Schulze, Tobias, Brack, Werner, Krauss, Martin·2014·Environmental Pollution

DOI 10.1016/j.envpol.2013.07.048

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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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Authors: Hug, C., Ulrich, N., Schulze, T., Brack, W., & Krauss, M.
Affiliations: Helmholtz Centre for Environmental Research (DE)
Corresponding author: Hug, Christine
ORCID: Ulrich, Nadin
Schulze, Tobias
Brack, Werner
Krauss, Martin
Venue: Environmental Pollution
Publisher: Elsevier BV
Published: 2014-01
Volume: 184
Pages: 25-32
ISSN: 0269-7491 (ISSN-L)
DOI: 10.1016/j.envpol.2013.07.048
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
Licence: www.elsevier.com/tdm/userlicense/1.0/ (tdm)
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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Identification of novel micropollutants in wastewater by a combination of suspect and nontarget screening

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