GROUP ON MATHEMATICAL PROBLEMS IN ANALYTICAL CHROMATOGRAPHY (GROMPIAC)
What's it about?
The site is intended for scientists, teachers, graduate students, undergraduates and students involved in chromatography, analytical, physical and quantum chemistry, molecular physics, contains rich reference and bibliographic material.
The site provides basic information about modern methods of chromatographic analysis, such as gas, liquid and ion chromatography,
- the possibilities of using mathematical modeling, information and analytical systems to improve the reliability of the analysis results are considered,
- develop theoretical ideas about high-performance chromatographic processes,
- developments of the latest software products within the framework of the Mathematical Chromatograph project for computer simulation of modern analytical chromatography methods are presented.
Our ideology
The peculiarity of our ideology is in the priority of non-empirical models based on fundamental theory, which allow, taking into account all the main parameters of chromatographic processes, to carry out a priori calculations of the behavior of substances in accordance with their chemical structure.
Why does analytical chromatography need mathematical methods?
Simulation of a chromatographic system allows you to greatly reduce the amount of experimental work in the development of analysis methods, to avoid gross errors in the identification of analytes and reduce the systematic component of the experimental error.
How it works?
The mathematical model created on the basis of the modern theory of chromatography, ideally, is embodied in the form of a computer program that imitates the corresponding type of analytical chromatography as accurately as possible. The program requires setting the characteristics of all elements of the chromatograph (pump, injector, columns, detector), all substances involved in the mathematical experiment (sample, components of the mobile phase), and the chromatography mode (dependence on time for the column temperature, flow rate of the mobile phase, its composition and etc.). The calculation results are:
A. theoretical chromatograms and
B. characteristics of a complete chromatographic system, allowing you to select the modes necessary for the required separation and analysis of a mixture of a given composition.
Direct problems are convenient in the development of analysis methods and represent
mathematical experiments.
Is it necessary to conduct experiments on real chromatographic equipment with such a program?- Of course yes.
Despite the fact that the amount of experimental work is greatly reduced and reagents and time are saved, experiments are necessary for the following three purposes:
IN 1. checking the adequacy of the model and establishing its boundaries and errors;
IN 2. determination of unknown parameters of system elements;
AT 3. determination of chemical components and their quantity in an unknown sample.
So, with the help of chromatography simulation programs, the following tasks are solved:
- direct tasks A and B.
A taskBUT allows you to study and predictbehaviorsystem and sample components when setting their parameters.
A taskBconstitutes the basis for newmethod analysis. A special case of the problem Bis optimizationthe problem of choosing the conditions for the separation of a given mixture, for which the extrema of the criteria for the quality and productivity of chromatographic separation are achieved;
- inverse problems B1-3.
A task IN 1important for the verification and development of the mathematical model underlying the program.
A task IN 2 has the name "research".
A taskAT 3called "analytical” and is of the greatest practical value for analytical chemistry.