Regulation-based probabilistic substance quality index and automated geo-spatial modeling for water quality assessment.

Natural environments are recognized as complex heterogeneous structures thus requiring numerous multi-scale observations to yield a comprehensive description. To monitor the current state and identify negative impacts of human activity, fast and precise instruments are in urgent need. This work provides an automated approach to the assessment of spatial variability of water quality using guideline values on the example of 1526 water samples comprising 21 parameters at 448 unique locations across the New Moscow region (Russia). We apply multi-task Gaussian process regression (GPR) to model the measured water properties across the territory, considering not only the spatial but inter-parameter correlations. GPR is enhanced with a Spectral Mixture Kernel to facilitate a hyper-parameter selection and optimization. We use a 5-fold cross-validation scheme along with [Formula: see text]-score to validate the results and select the best model for simultaneous prediction of water properties across the area. Finally, we develop a novel Probabilistic Substance Quality Index (PSQI) that combines probabilistic model predictions with the regulatory standards on the example of the epidemiological rules and hygienic regulations established in Russia. Moreover, we provide an interactive map of experimental results at 100 m