WaterpatRoon: non-target screening to routine application

Non-target screening faces obstacles to routine application

Suspect and non-target screening is a valuable tool for monitoring the many substances in the environment. With a broad, generic measurement method based on chromatographic separation and mass spectrometry, it is possible to detect up to thousands of signals of known and unknown substances. These signals are worked up into a list for each signal of the measured features that may already be present in a library of identified substances or previously detected features (suspects). In this way, it is possible to determine whether the substances have been found before and potentially which substances are involved. However, the exact values for features such as retention time, accurate mass or fragmentation spectrum may vary to some extent depending on the analysis method, the laboratory or even the specific measurement. This makes it more difficult to compare the measured features with known features from the library. To implement non-target screening routinely, it is important to improve feature comparability.

Combining a software platform and water-specific knowledge

The University of Amsterdam, a number of drinking water utilities, the four drinking water laboratories and KWR will therefore be working in the WaterpatRoon project to find a better way to process the data from non-target screening. They are using the open-source software platform patRoon developed by the University of Amsterdam as the basis, adding their technical and practical knowledge to develop patRoon further into a tool that can be used routinely in water quality monitoring: WaterpatRoon. During the work, the University of Amsterdam will contribute technical knowledge about patRoon; the drinking water laboratories, drinking water utilities and KWR will contribute their knowledge about measuring the water quality of drinking water sources with non-target screening and about the current obstacles in practice.

WaterpatRoon will contribute to clean and safe drinking water

The project will start by correcting variations in measured features due to slightly different measurement methods so that features can be better analysed and compared. The partners will also design and implement an appropriate quality control method to safeguard the reliability of detected features.

During the project, the partners will share a lot of knowledge with each other and they will also share the developed knowledge more widely in the form of scientific papers.

The ultimate goal is to make WaterpatRoon ready for routine application at drinking water laboratories so that drinking water utilities will have a clearer view of chemical water quality and be in a position to respond appropriately to changes. The water utilities benefit from having a good picture of contaminants other than target substances, including new, emerging substances in their drinking water sources. In that way, they can continue to supply clean and safe water, now and in the future.

Hypothetical chromatograms and spectra of similar mixtures of substances with shifts in retention and intensity.

Hypothetical chromatograms and spectra of similar mixtures of substances with shifts in retention and intensity.