ISOT_Calc: A versatile tool for parameter estimation in sorption isotherms

Geochemists and soil chemists commonly use parametrized sorption data to assess transport and impact of pollutants in the environment. However, this evaluation is often hampered by a lack of detailed sorption data analysis, which implies further non-accurate transport modeling. To this end, we present a novel software tool to precisely analyze and interpret sorption isotherm data. Our developed tool, coded in Visual Basic for Applications (VBA), operates embedded within the Microsoft Excel (TM) environment. It consists of a user-defined function named ISOT_Calc, followed by a supplementary optimization Excel macro (Ref_GN_LM). The ISOT_Calc function estimates the solute equilibrium concentration in the aqueous and solid phases (Ce and q, respectively). Hence, it represents a very flexible way in the optimization of the sorption isotherm parameters, as it can be carried out over the residuals of q, C-e, or both simultaneously (i.e., orthogonal distance regression). The developed function includes the most usual sorption isotherm models, as predefined equations, as well as the possibility to easily introduce custom defined ones. Regarding the Ref_GN_LM macro, it allows the parameter optimization by using a Levenberg-Marquardt modified Gauss-Newton iterative procedure. In order to evaluate the performance of the presented tool, both function and optimization macro have been applied to different sorption data examples described in the literature. Results showed that the optimization of the isotherm parameters was successfully achieved in all cases, indicating the robustness and reliability of the developed tool. Thus, the presented software tool, available to researchers and students for free, has proven to be a user-friendly and an interesting alternative to conventional fitting tools used in sorption data analysis. (C) 2016 Elsevier Ltd. All rights reserved.