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Algorithmic Framework for Quality Assessment of Phase Equilibrium Data



Vladimir Diky, Robert D. Chirico, Joe W. Magee, Chris D. Muzny, Andrei F. Kazakov, Kenneth G. Kroenlein, Michael D. Frenkel, Jeongwon J. Kang


Data quality assessment procedures for various types of phase equilibrium data are reviewed and analyzed. Experimental data for vapor-liquid equilibrium (VLE), liquid-liquid equilibrium (LLE), solid-liquid equilibrium (SLE), infinite dilution activity coefficients (ACT), and excess enthalpy (HE) are used for inter-property consistency checks, together with relevant properties of pure compounds. These procedures are essential for validation of experimental data and development of high-fidelity prediction and correlation models. A single framework involving consistency tests for all types of phase equilibria data is proposed, together with an algorithm implementation.
Journal of Chemical and Engineering Data


vapor-liquid equilibria, liquid-liquid equilibria, solid-liquid equilibria, excess enthalpy, activity coefficient, consistency tests, data quality assessment


Diky, V. , Chirico, R. , Magee, J. , Muzny, C. , Kazakov, A. , Kroenlein, K. , Frenkel, M. and Kang, J. (2014), Algorithmic Framework for Quality Assessment of Phase Equilibrium Data, Journal of Chemical and Engineering Data, [online], (Accessed May 27, 2024)


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Created June 3, 2014, Updated November 10, 2018