«SORBLAB» - SOFTWARE MODULE FOR CALCULATION AND VISUALIZATION OF MATHEMATICAL MODELS OF SORPTION KINETICS AND ISOTHERMS
Authors:
1.
Voronezh State University of Engineering Technologies
(Department of Inorganic Chemistry and Chemical Technology, Aspirant)
graduate student from 01.01.2025 to 01.01.2026
Voronezh, Russian Federation
graduate student from 01.01.2025 to 01.01.2026
Voronezh, Russian Federation
2.
Voronezh State University of Engineering Technologies
3.
Voronezh State University of Engineering Technologies
Yelets Bunin State University
Yelets Bunin State University
4.
Voronezh State University of Engineering Technologies
Type:
Article
Pages:
from 146
to 152
Status:
Published
Received:
14.01.2026
Accepted:
13.02.2026
Published:
05.04.2026
Language:
Russian
Keywords:
SORPTION, SORPTION KINETICS, SOFTWARE PACKAGE, AUTOMATED CALCULATIONS, DATA VISUALIZATION
Abstract:
This paper presents the developed software package «SorbLab» for the automation of processing, analysis, and visualization of experimental data on sorption kinetics. The program, created in C#, uses the MathNet.Numerics library (for numerical computations and nonlinear optimization via the least squares method using GoldenSectionMinimizer), System.Windows.Forms.DataVisualization.Charting (for graph plotting), and Newtonsoft.Json (for data serialization). The package provides a complete workflow: from data entry (manual or import) and its calibration using calibration curves to interactive curve editing, including identification and exclusion of outliers. «SorbLab» automatically approximates kinetic curves with pseudo-first-order and pseudo-second-order models, calculating key parameters (qₑ, k₁, k₂) and statistical criteria for approximation quality (R², SSE). The implemented multi-window interface allows for clear visual comparison of experimental data with fitted models and of multiple curves with each other. The software enables simultaneous comparison of several models, which stimulates a more objective interpretation. Calculation results, including all parameters and raw data, are saved in a reproducible JSON format. Validation on real experimental data confirmed the accuracy and reliability of the algorithms, comparable with literature data. The tool is aimed at researchers and educators, reducing processing time, minimizing subjective errors of manual calculations, and standardizing analysis. In the future, it is planned to expand the package into a universal platform for the analysis of sorption processes, including an isotherm calculation module (with support for ~15 models such as Langmuir, Freundlich, Temkin, BET), as well as modules for the analysis of desorption kinetics and sorption dynamics in columns.
This paper presents the developed software package «SorbLab» for the automation of processing, analysis, and visualization of experimental data on sorption kinetics. The program, created in C#, uses the MathNet.Numerics library (for numerical computations and nonlinear optimization via the least squares method using GoldenSectionMinimizer), System.Windows.Forms.DataVisualization.Charting (for graph plotting), and Newtonsoft.Json (for data serialization). The package provides a complete workflow: from data entry (manual or import) and its calibration using calibration curves to interactive curve editing, including identification and exclusion of outliers. «SorbLab» automatically approximates kinetic curves with pseudo-first-order and pseudo-second-order models, calculating key parameters (qₑ, k₁, k₂) and statistical criteria for approximation quality (R², SSE). The implemented multi-window interface allows for clear visual comparison of experimental data with fitted models and of multiple curves with each other. The software enables simultaneous comparison of several models, which stimulates a more objective interpretation. Calculation results, including all parameters and raw data, are saved in a reproducible JSON format. Validation on real experimental data confirmed the accuracy and reliability of the algorithms, comparable with literature data. The tool is aimed at researchers and educators, reducing processing time, minimizing subjective errors of manual calculations, and standardizing analysis. In the future, it is planned to expand the package into a universal platform for the analysis of sorption processes, including an isotherm calculation module (with support for ~15 models such as Langmuir, Freundlich, Temkin, BET), as well as modules for the analysis of desorption kinetics and sorption dynamics in columns.
Keywords:
SORPTION, SORPTION KINETICS, SOFTWARE PACKAGE, AUTOMATED CALCULATIONS, DATA VISUALIZATION
SORPTION, SORPTION KINETICS, SOFTWARE PACKAGE, AUTOMATED CALCULATIONS, DATA VISUALIZATION
