patRoon 2.0: Non-target screening workflows for automated transformation product screening and other major improvements

“Non-target screening (NTS) with high resolution mass spectrometry is increasingly used to systematically identify chemicals of emerging concern (CECs) in the environment. Microbial degradation, UV irradiation and other processes can transform CECs into transformation products (TPs), which may pose similar or higher risk. However, the complexity of environmental samples and the lack of suitable workflows and data sources often complicates comprehensive identification of TPs. patRoon 2.0 is an open-source R based platform for comprehensive and flexible NTS workflows, now upgraded with automated TP screening and other novel functionality.”

(Citation: Rick Helmus, Bas van de Velde, Andrea M. Brunner, Maarten R. van Bommel, Thomas L. ter Laak, Pim de Voogt, Annemarie P. van Wezel, & Emma L. Schymanski. (2022). patRoon 2.0: Non-target screening workflows for automated transformation product screening and other major improvements. IMSC 2022, Maastricht, the Netherlands, August 28, 2022. Zenodo – https://doi.org/10.5281/zenodo.6965894 – (Open Access))

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