Fiteql manual

 · As far as I can tell, the CHESS program and FITEQL (by default) use "model 1", in which the molar or molal concentration of surfaces complexes are carried in the mass action equation (see Table 2 in the reference). This convention is problematic in certain ways, as explained in the text. We use the program FITEQL to solve for functional group site concentrations for each of the four discrete sites with the fixed pK a values (Westall, ). The relative goodness of fit of each tested model is quantified using the residual function, V(Y), from the FITEQL output for each model.  · Herbelin A, Westall J () FITEQL—A computer program for determination of chemical equilibrium constants from experimental data version User’s manual. Department of Chemistry, Oregon State University, Corvallis, OR, Report Hibbert DB, Armstrong N () An introduction to Bayesian methods for analyzing chemistry data.

et al., ). MICROQL (Westall, ) and FITEQL (Westall, ) are computer programs that have been used to optimize parameters for the surface complexation models. Equilibrium speciation models that contain the surface complexation models are MINTEQ (Felmy et al., ; Allison et al., ). ProtoFit Documentation. The documentation is available in the User's Guide: Download User's Guide (pdf kb); Also, there is a journal article on ProtoFit in Computers Geosciences. ProtoFit: A program for determining surface protonation constants from titration data (pdf kb); Link to downloads of older versions and older documentation. On contra ry FITEQL 4. 0 is a program to de termine che mical equil ibrium constants a nd in partic ular surfa ce complexa tion cons tants fr om experim ental data (tit ration ex perime nts) accor.

windows version of FITEQL The FITEQL program was compared to MINTEQA2, and analytical data from Kohler et. al, for validation. Mathematical and other model assumptions: The user is referred to the manual that accompany the program to determine theory and assumptions employed by the program. MINEQL+ is used in over colleges and universities worldwide for teaching and research. MINEQL+ is the perfect tool for performing, visualizing, and managing chemical equilibrium calculations. For both the beginner and the professional, MINEQL+ is useful in education, research, and consulting. The purpose of this manual is to provide the user with information regarding the approach and calculations used by ProtoFit, and practical information regarding the use of ProtoFit and ProtoFit-GUI.