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Around 200 features were found to be strongly correlated (ρ ≥ 0.795) to the formation potential of trihalomethanes (THMs) and 5 were correlated with the formation potential of haloacetonitrile (HANs). They all were plotted in the lignin fraction of the VK diagram, but both groups of features exhibited different nitrogen content those features related to HANs FP had at least one nitrogen atoms in their structures, whilst those related to THMs did not. Data assimilation in complex water quality modeling is inevitably multivariate because se