Chemical speciation modelling and thermodynamic database compilation—I. Data uncertainties

Abstract This article addresses the critical appraisal of thermodynamic data for inclusion in databases for use with computer-based chemical speciation models. The uses of chemical speciation analysis, the need for accurate and applicable thermodynamic data and the uncertainties associated with the modelling of “real-life” processes are considered. Where appropriate, examples are given to illustrate and expand upon individual points.