Prediction of Oxidant Exposures and Micropollutant Abatement during Ozonation Using a Machine Learning Method

Oxidation of micropollutants (MPs) by ozonation proceeds via the reactions with molecular ozone (O-3) and hydroxyl radicals ((OH)-O-center dot). To predict MP abatement during ozonation, a model that can accurately predict oxidant exposures (i.e., integral(t)(0)[O-3]dt and integral(t)(0)[(OH)-O-center dot]dt) needs to be developed. This study demonstrates machine learning models based on the random forest (RF) algorithm to output oxidant exposures from water quality parameters (input variables) that include pH, alkalinity, dissolved organic carbon concentration, and fluorescence excitation-emission matrix (FEEM) data (to characterize organic matter). To develop the models, 60 different samples of natural waters and wastewater effluents were collected and characterized, and the oxidant exposures in each sample were determined at a specific O-3 dose (2.5 mg/L). Four RF models were developed depending on how FEEM data were utilized (i.e., one model free of FEEM data, and three other models that used FEEM data of different resolutions). The regression performance and Akaike information criterion (MC) were evaluated for each model. The models using high-resolution FEEM data generally exhibited high prediction accuracy with reasonable AIC values, implying that organic matter characteristics quantified by FEEM can be important factors to improve the accuracy of the prediction model. The developed models can be applied to predict the abatement of MPs in drinking water and wastewater ozonation processes and to optimize the O-3 dose for the intended removal of target MPs. The machine learning models using higher-resolution FEEM data offer more accurate prediction by better calculating the complex nonlinear relationship between organic characteristics and oxidant exposures.

Automated summary

This study demonstrates machine learning models based on the random forest algorithm for predicting the abatement of micropollutants during ozonation processes. The models use input variables such as pH, alkalinity, dissolved organic carbon concentration, and FEEM data, with high-resolution FEEM data showing higher prediction accuracy. Utilizing organic matter characteristics quantified by FEEM can improve the accuracy of the model in predicting oxidant exposures.