title: Linear and non-linear chemometric modeling of THM formation in Barcelona's water treatment plant.
abstract: The complex behavior observed for the dependence of trihalomethane formation on forty one water treatment plant (WTP) operational variables is investigated by means of linear and non-linear regression methods, including kernel-partial least squares (K-PLS), and support vector machine regression (SVR). Lower prediction errors of total trihalomethane concentrations (lower than 14% for external validation samples) were obtained when these two methods were applied in comparison to when linear regression methods were applied. A new visualization technique revealed the complex nonlinear relationships among the operational variables and displayed the existing correlations between input variables and the kernel matrix on one side and the support vectors on the other side. Whereas some water treatment plant variables like river water TOC and chloride concentrations, and breakpoint chlorination were not considered to be significant due to the multi-collinear effect in straight linear regression modeling methods, they were now confirmed to be significant using K-PLS and SVR non-linear modeling regression methods, proving the better performance of these methods for the prediction of complex formation of trihalomethanes in water disinfection plants.
authors: Department of Environmental Chemistry, IDAEA-CSIC, Jordi Girona, 18-26, Barcelona 08026, Spain.
authors: Stefan
authors: S
authors: Platikanov
authors: Jordi
authors: J
authors: Martín
authors: Romà
authors: R
authors: Tauler
mesh_terms: D002713:Chlorine / Q000737:chemistry; D004203:Disinfection; D004784:Environmental Monitoring / Q000379:methods*; D016018:Least-Squares Analysis; D016014:Linear Models; D008956:Models, Chemical; D009391:Nephelometry and Turbidimetry; D013030:Spain; D022882:Trihalomethanes / Q000032:analysis / Q000737:chemistry*; D014874:Water Pollutants, Chemical / Q000032:analysis / Q000737:chemistry*; D018508:Water Purification; D014881:Water Supply
chemical_list: D022882:Trihalomethanes; D014874:Water Pollutants, Chemical; D002713:Chlorine