clinp

CLINP 2.1, a software program for computation of stability constants and physicochemical parameters of complex compounds in solutions, extractional and sorptional systems on the base of composition-property dependencies

Experimental data

Results

Approach

EXPERIMENTAL DATA: All properties of equilibrium system which can be represented as linear combinations of equilibrium concentrations: light absorbance (in spectrophotometry), pH, pM (in potentiometry), adsorption, solubility or set of properties.

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RESULTS:

logarithms of equilibrium constants for processes in solutions, extractional or sorptional systems;
covariations of parameters found;
partial, global and total correlation coefficients;
intensity factors of reagents (such as molar absorptivities in spectrophotometry);
local criteria of adequacy (weighted discrepancies);
global criteria of adequacy (residual variance, robust chi-square, skewness and curtosis of weighted discrepancies, residual mean and mean residual);
cross-validation;
grid calculation of criterium function;
assessment of redundant (ill-posed) models;
equilibrium concentrations of species in all experimental points;
predominant components:
possibilities for simulation.

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APPROACH

calculation of parameters on the base of robust Huber's M-estimates; insensivity to outliers;
modified globally convergent and rapid algorithms of Newton and Gauss-Newton methods;
tools for convenient data analysis (grid calculation, cross-validation, SVD decomposition of Jacobi matrix, pointing to predominant components, etc.);
adaptive system of data preparation for different experimental methods;
easy to handle experimantal data from different methods.

IMPLEMENTATION: CLINP 2.1 works as plug-in at Microsoft Excel 5.0 and higher under the operating systems Windows 95 or Windows NT 3.5 or higher. Tables of input data/results may be imported/exported from/to another Windows applications.

GETTING STARTED: After receiving file "clinp.zip" the user has to employ winzip32.exe or pkzip25.exe programs for extracting files. After that directories "Help_Eng", "Help_Rus" and "Examples" will be created.

File Help_Eng.html in "Help_Eng" directory is the main Help file in English.

File Help_Rus.html in "Help_Rus" directory is the help file in Russian.

Directory "Examples" contains examples described in Help.

Also, file "template.xls" will be created in "Examples" directory.

Files "clinp.exe" and "clinp.xla" will be extracted too.

Then it's necessary to run clinp.exe, open Microsoft Excel program and install plug-in “clinp.xla” in it.

The program Clinp 2.1 is ready for use.

To handle user's data with the aid of CLINP 2.1 one has to run Excel, open file

Template.xls, fill it with data (see Help and Examples), save under another

name and press CTRL+R to execute calculations.

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AUTHORS: Dmytriy Konyaev, Sergiy Myerniy, and Yuriy Kholin (V.N. Karazin Kharkiv National University)

PUBLICATIONS:

1) Y. Kholin, Quantitative Physicochemical Analysis of Complexation in Solutions and on Surface of Complexing Silicas: Meaningful Models, Mathematical Methods and their Applications, Folio, Kharkov, 2000. – 288 p. (in Russian)

2) S.A. Merny, D.S. Konyaev and Yu.V.Kholin, Robust estimates of parameters in the tasks of the quantitative physicochemical analysis. Kharkov University Bulletin. No 420. Chemical Series. Issue 2. 1998. P. 112-120.

2) Yu.V. Kholin, D.S. Konyaev and S.A. Mernyi (1999): Construction of complexation models: from measurements to final verdict. Kharkov University Bulletin. No 437. Chemical Series. Issue 3 (26). 1999. P. 17-35.

Download FREE clinp.zip file (program + help + examples, 936 Kb)

The authors encourage the wide distribution and use of CLINP 2.1 for research and classroom applications. Persons who copy or distribute CLINP 2.1 must do so at no profit.

Users of CLINP 2.1 are invited to make reference on the program in publications.

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To the Yuriy Kholin's webpage

Last updated November, 2009