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To safeguard the quality of river water, a comprehensive approach is required within the European Water Framework Directive. It is vital to conduct non-target screening of the complete chemical fingerprint of the aquatic ecosystem, as this will help to identify chemicals of emerging concern and uncover their unusual dynamic patterns in river water. Achieving this goal calls for an advanced combination of two measurement paradigms: tracing the potential pollution path through the river network and detecting the numerous compounds that constitute the chemical composition, both known and unknown. To address this challenge, we propose an integrated approach that combines the preprocessing of ongoing Gas Chromatography Mass Spectrometry (GC-MS) measurements at nine sites along the Rhine using PARAllel FActor Analysis2 (PARAFAC2) for non-target screening, with spatiotemporal modelling of these sites within the river network using a statistical path modelling algorithm called Process Partial Least Squares (Process PLS). With an average explained variance of 97.0%, PARAFAC2 extracted mass spectra, elution, and concentration profiles of known and unknown chemicals. On average, 76.8% of the chemical variability captured by the PARAFAC2 concentration profiles was extracted by Process PLS. The integrated approach enabled us to track chemicals through the Rhine catchment, and tentatively identify known and as-yet unknown potential pollutants, including methyl tert-butyl ether and 1,3-cyclopentadiene, based on non-target screening and spatiotemporal behaviour.

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Understanding how different units of an industrial production plant are operationally related is key to improving production quality and sustainability. Data science has proven indispensable in obtaining such understanding from vast amounts of historical process data. Path modelling is a valuable statistical tool to obtain such information from historical production data. Investigating how relationships within a process are affected by multiple production conditions and their interactions can however provide an even deeper understanding of the plant’s daily operation. We therefore propose conditional path modelling as an approach to obtain such improved understanding, demonstrated for a milk protein powder production plant. For this plant we studied how the relationships between different production units and steps are dependent on factors like production line, different seasons and product quality range. We show how the interaction of such factors can be quantified and interpreted in context of daily plant operation. This analysis revealed an augmented insight into the process that can be readily placed in the context of the plant’s structure and behavior. Such insights can be vital to identify and improve upon shortcomings in current plant-wide monitoring and control routines.