ISOT_Calc: A versatile tool for parameter estimation in sorption isotherms

被引:14
作者
Beltran, Jose L. [1 ]
Pignatello, Joseph J. [2 ]
Teixido, Marc [1 ,3 ]
机构
[1] Univ Barcelona, Dept Quim Analit, Marti & Franques 1-11, E-08028 Barcelona, Spain
[2] Connecticut Agr Expt Stn, Dept Environm Sci, 123 Huntington St,POB 1106, New Haven, CT 06504 USA
[3] Univ Calif Berkeley, Dept Civil & Environm Engn, 410 OBrien Hall, Berkeley, CA 94720 USA
基金
美国国家科学基金会;
关键词
Sorption; Isotherm parameters; Nonlinear least-squares; Excel; Orthogonal distance regression; Levenberg-marquardt; ADSORPTION; SOILS; REGRESSION;
D O I
10.1016/j.cageo.2016.04.008
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
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.
引用
收藏
页码:11 / 17
页数:7
相关论文
共 24 条
[1]  
Billo E. J., 2001, EXCEL CHEM COMPREHEN, P760
[2]   On the use of linearized Langmuir equations [J].
Bolster, Carl H. ;
Hornberger, George M. .
SOIL SCIENCE SOCIETY OF AMERICA JOURNAL, 2007, 71 (06) :1796-1806
[3]   Are veterinary medicines causing environmental risks? [J].
Boxall, ABA ;
Kolpin, DW ;
Halling-Sorensen, B ;
Tolls, J .
ENVIRONMENTAL SCIENCE & TECHNOLOGY, 2003, 37 (15) :286A-294A
[4]   Adsorption of propisochlor on soils and soil components equation for multi-step isotherms [J].
Czinkota, I ;
Földényi, R ;
Lengyel, Z ;
Marton, A .
CHEMOSPHERE, 2002, 48 (07) :725-731
[5]  
Demidovich B. P., 1981, COMPUTATIONAL MATH, P688
[6]   GENERAL TREATMENT AND CLASSIFICATION OF SOLUTE ADSORPTION-ISOTHERM .1. THEORETICAL [J].
GILES, CH ;
SMITH, D ;
HUITSON, A .
JOURNAL OF COLLOID AND INTERFACE SCIENCE, 1974, 47 (03) :755-765
[7]  
Goldberg S., 2005, CHEM PROCESSES SOILS, P489
[8]   Description of sorption data with isotherm equations (vol 99, pg 225, 2001) [J].
Hinz, C .
GEODERMA, 2001, 102 (3-4) :405-406
[9]   Regression analysis for the sorption isotherms of basic dyes on sugarcane dust [J].
Ho, YS ;
Chiu, WT ;
Wang, CC .
BIORESOURCE TECHNOLOGY, 2005, 96 (11) :1285-1291
[10]   Selection of optimum sorption isotherm [J].
Ho, YS .
CARBON, 2004, 42 (10) :2115-2116