A Novel Screening Method for Anthropogenic Sewage Pollutants in Waste Water, Ground Water and Drinking Water Samples by LC–HRAM Analysis

Importance of the Topic

This study addresses the growing concern over trace‐level anthropogenic contaminants in the water cycle, from wastewater effluents to drinking water supplies. Efficient screening methods that detect pharmaceuticals, pesticides and other sewage‐derived pollutants at parts‐per‐trillion levels are essential for safeguarding public health and environmental quality.

Objectives and Study Overview

The authors aimed to develop a rapid, high‐throughput screening workflow using liquid chromatography–high‐resolution accurate‐mass (LC–HRAM) analysis. They evaluated its ability to profile a wide range of known sewage‐derived compounds across wastewater, groundwater and treated drinking water without time‐intensive solid‐phase extraction steps.

Methodology

Water samples from a municipal wastewater treatment plant (WWTP), its downstream receiving water, and a drinking water facility were filtered, then injected directly at volumes up to 5 mL for on‐line enrichment. Chromatographic separation used a Hypersil GOLD aQ C18 column (100 × 2.1 mm, 3 µm) with a water–methanol gradient buffered by ammonium formate/formic acid. The Q Exactive mass spectrometer operated in full‐scan (70 000 resolution) and data‐dependent MS2 (35 000 resolution, HCD 35 eV) modes over m/z 120–1200.

Used Instrumentation

• Thermo Scientific Accela Open UHPLC system with autosampler
• Hypersil GOLD aQ C18 column (100 × 2.1 mm, 3 µm)
• Thermo Scientific Q Exactive high‐resolution mass spectrometer
• ExactFinder, SIEVE, MetWorks, Mass Frontier and ChemSpider data‐processing software suites

Main Results and Discussion

Automated data processing in ExactFinder and SIEVE enabled targeted monitoring of 70 known pollutants (e.g., carbamazepine, tramadol, simazine) across sampling sites. Background subtraction and pattern‐matching revealed the WWTP effluent’s significant impact on downstream water, with carbamazepine detected at tens of ppt even after treatment. ddMS2 spectra provided cleaner fragmentation profiles for definitive library matching.

Benefits and Practical Applications

This LC–HRAM screening workflow eliminates laborious off‐line extraction, shortens analysis time and supports both targeted quantitation and retrospective unknown screening. It offers water utilities and environmental laboratories a powerful tool for monitoring trace sewage markers and performing mass‐balance studies.

Future Trends and Applications

Integration of full‐scan plus all‐ion fragmentation MS2 datasets will expand untargeted screening capabilities. Automated inclusion‐list generation and advanced spectral‐library algorithms will further streamline identification. Coupling HRAM workflows with predictive toxicology and real‐time monitoring promises improved risk assessment and early warning of emerging contaminants.

Conclusion

The proposed LC–HRAM method on the Q Exactive platform, combined with unified software processing, achieves comprehensive, sensitive screening of anthropogenic water pollutants without solid‐phase extraction. It meets the needs of high‐throughput environmental surveillance and can adapt for both targeted and non‐targeted investigations.

Reference

• Westrup S., Duczak N., Godula M. A Novel Screening Method for Anthropogenic Sewage Pollutants in Waste Water, Ground Water and Drinking Water Samples by LC–HRAM Analysis. Thermo Fisher Scientific Poster Note PN ASMS13_T607_SWestrup_E, 2013.