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

Artyom Nikitin, Polina Tregubova, Dmitrii Shadrin, Sergey Matveev, Ivan Oseledets, Maria Pukalchik

Research output: Contribution to journalArticlepeer-review


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 R2-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 m2 resolution. The proposed approach contributes significantly to the development of flexible tools in environment quality monitoring, being scalable to different standard systems, number of observation points, and region of interest. It has a strong potential for adaption to environmental and policy changes and non-unified assessment conditions, and may be integrated into support-decision systems for the rapid estimation of water quality spatial distribution.

Original languageEnglish
Article number23822
JournalScientific Reports
Issue number1
Publication statusPublished - Dec 2021


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