Estimating the steady and dynamic molecular fate of water treatment-derived dissolved organic matter

Water treatment-derived dissolved organic matter (DOM) is the inevitable by-product of the treatment process that impacts subsequent treatment units and, ultimately, the ecosystem. However, the lack of adequate quantitative tools for tracking the molecular fate of DOM poses a significant challenge in accurately characterising its behaviour and controlling within water treatment systems. Here we proposed the Flux Model to estimate both the individual and global fate of DOM formulae using high-resolution mass spectrometry data. This tool is theoretically and practically demonstrated to enable to reduce the uncertainty stemming from high-resolution mass spectrometry with an inherent robust performance. A deduced theoretical equation can reveal whether the transformation of DOM formulae is contingent on internal properties or external operation conditions of water treatment. To validate the performance of this method, we applied the Flux Model to diverse realistic scenarios to assess derivation potential of chlorinated and brominated DOM during biological and chemical processes, including chemical production wastewater, mixed waste leachate, and drinking water treatment process. We further introduced the dynamic Flux Model for identifying contribution of each DOM formula to the bulk performance of water treatment under different operational conditions. Our work offers a graphical explanation of complicated reactions as an opening platform, elucidating the primary sources of water treatment-derived DOM within the treatment train.