Can we identify (unknown) chemical pollutants in wastewater using measurements performed for routine water monitoring?
In this first project of my PhD, I and my coauthors tried to answer this question.
I had the privilege of working with great colleagues and mentors at the Luxembourg Centre for Systems Biomedicine and the Amt für Abfall, Wasser, Energie und Luft, Baudirektion, Kanton Zürich (Zurich Office for Waste, Water, Energy, and Air, Switzerland).
Together, we tried to identify non-target chemical pollutants coming from industrial sources in water. Our water samples were collected from 22 wastewater treatment plants throughout Switzerland in 2018.
“Non-target” chemical compounds are compounds which are previously undetected, not suspected to be present, or simply unknown to the analyst. Such pollutants are amongst the most difficult to identify in environmental samples compared to “Target” (known to be present) or “Suspect” compounds (suspected to be present a.k.a. known unknowns).
One of the biggest challenges was that the data we had were originally collected as part of regulatory water monitoring and were not originally intended for non-target analysis (NTA). To perform NTA, sampling and water measurements should ideally be done in a specific way. In our case, it was not possible to do further sampling and measurements. Therefore, it became a question of whether we could identify non-target chemical compounds with data that had already been collected as part of routine water monitoring. (No spoilers here!)
The second focus was communicating our results in a way that is understandable and useful for informing regulatory decisions on next steps. I think this is an important role of scientific research (and my previous experience on Science-Policy Interface topics remains a strong influence).
~many lines of
R code later~
Read our preprint to find out more! And of course, feel free to leave a comment.
In the spirit of Open Science and FAIR data, we will make all data and code publicly available and freely accessible (as are the main tools we used). In fact, the code is already in a nice ‘shiny’ package.
As an aside, part of this paper was written during my research stay at FSU Jena, Germany as part of my dual/joint-PhD. (I suspect I abused the patience of my cheminformatics colleagues in Jena, who probably heard more about “the wastewater project” than they would have liked ;))
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