Molecular interaction fields based descriptors to interpret and compare chromatographic indexes.

Area of Science:

• * Computational Chemistry
• * Cheminformatics
• * Analytical Chemistry

Background:

• * Molecular Interaction Fields (MIFs) are valuable for characterizing chromatographic scales.
• * Understanding solute retention across different chromatographic systems is crucial for method development.

Purpose of the Study:

• * To establish Quantitative Structure-Retention Relationships (QSRR) for eight distinct chromatographic systems.
• * To utilize VolSurf+ descriptors and Partial Least Squares (PLS) for modeling solute retention.
• * To develop a novel analysis tool for assessing intermolecular interactions and chromatographic system similarity.

Main Methods:

• * Employed VolSurf+ software to generate Molecular Interaction Field (MIF) based descriptors.
• * Applied Partial Least Squares (PLS) regression to build QSRR models.
• * Developed a specialized analysis tool to compare intermolecular interaction profiles of chromatographic systems.

Main Results:

• * Successfully generated QSRR models for eight different chromatographic systems.
• * The analysis tool effectively highlighted variations in intermolecular forces governing solute retention.
• * Quantitative estimation of similarity between the analyzed chromatographic systems was achieved.

Conclusions:

• * MIF-based QSRR is a robust approach for characterizing and comparing chromatographic systems.
• * The developed tool offers a novel method for understanding and quantifying chromatographic system similarity based on intermolecular interactions.