A method for analysis of multicomponent systems of interacting aromatic molecules in solution

Area of Science:

• Analytical Chemistry
• Computational Chemistry
• Spectroscopy

Background:

• Analyzing multicomponent mixtures with noncovalently interacting aromatic molecules is challenging.
• Existing methods often require complex mathematical formulations to model dynamic equilibria.
• Spectroscopic techniques provide valuable data but require robust analytical tools.

Purpose of the Study:

• To develop a novel algorithmic approach for analyzing multicomponent mixtures.
• To model N-component dynamic equilibria using spectroscopic data.
• To create a method that incorporates molecular interaction specificities without complex formulas.

Main Methods:

• Developed the N-STOCH algorithm based on N-based numerical systems.
• Utilized spectroscopic data (NMR, UV-vis, fluorescence, circular dichroism).
• Applied the algorithm to model the dissociation of a drug complex.

Main Results:

• The N-STOCH algorithm successfully modeled the dynamic equilibrium of multicomponent mixtures.
• The method demonstrated the ability to incorporate specific molecular interaction data.
• NMR investigation confirmed the algorithm's utility in studying drug complex dissociation.

Conclusions:

• The N-STOCH algorithm provides a flexible and efficient method for analyzing complex molecular interactions.
• This approach simplifies the study of dynamic equilibria in multicomponent systems.
• The method has potential applications in pharmaceutical research, particularly in drug interaction studies.