GROUP ON MATHEMATICAL PROBLEMS IN ANALYTICAL CHROMATOGRAPHY (GROMPIAC)
Chromatography
Chromatographic methods are currently the most popular and effective chemical analysis tools.
Their attractiveness lies in their versatility and "transparency": when working with complex mixtures, each component of the mixture has its place on the chromatogram (peak, see Fig.), and its concentration corresponds to the intensity of the peak.
The "transparency" of the process of obtaining information about a complex sample, understood as the opposite of the "blackness" of the "black box", characterizes a very small group of analytical methods.
The advantage of "transparent" methods is the ability to:
• control the mutual influence of the components on the result,
• check the correctness of the analysis,
•develop a methodology for analysis.
In general, transparency guarantees the reliability of the analysis, which is very valuable in the growing role of analytical chemistry in today's world.
When talking about transparency, they mean the visibility of details to a certain depth.
Absolute transparency does not exist, but we can talk about sufficient transparency for a given depth.
There are 3 levels of theoretical description of chromatographic processes:
zero level, dedicated to the study of the geometry of a chromatographic curve, where it is sufficient to represent the system as a "black box";
first level, based on semi-empirical approaches, partially clarifying some details of chromatographic processes;
andsecond level,which is a detailed, adequate, description of all processes essential for the type of chromatography under consideration.
Very often, theoretical studies are limited to the first level, the application of which must necessarily be accompanied by the creation of information retrieval systems with a large database and with image recognition functions.
The disadvantages of such solutions are obvious: firstly, the ongoing interpolation and extrapolation of data are theoretically unfounded and lead to more or less significant errors; secondly, the results of calculations completely depend on the quality and quantity of experimental data entered into the database.
The models that served as the basis for the IonChrom (ion chromatography) and MolChrom (gas chromatography) simulators represent the second level of simulation.
They include all the latest achievements in the theory of sorption dynamics, fundamental approaches in the field of adsorption and ion exchange. Our programs reflect real chromatographic processes so accurately that the user can learn the very depths of chromatography without leaving the computer!
