Molecular interaction fields based descriptors to interpret and compare chromatographic indexes.
Molecular Interaction Fields (MIFs) based descriptors can be conveniently used to characterize and compare chromatographic scales. In this study, Quantitative Structure-Retention Relationships (QSRR) for eight different chromatographic systems were obtained with VolSurf+ descriptors and Partial Least Squares (PLS). A new and purpose-designed analysis tool highlights the different balance of intermolecular interactions governing solute retention, and estimates the similarity between chromatographic systems.
CASMedChem research group, DSTF at the Centre for Innovation, Università degli Studi di Torino, via Quarello 11, 10135 Torino, Italy.
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D000640:Amitrole / Q000737:chemistry; D002845:Chromatography / Q000379:methods*; D057927:Hydrophobic and Hydrophilic Interactions; D016018:Least-Squares Analysis; D008956:Models, Chemical; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D013816:Thermodynamics
D000640:Amitrole