Prediction of Chromatographic Elution Order of Analytical Mixtures Based on Quantitative Structure-Retention Relationships and Multi-Objective Optimization.

ABSTRACT: Prediction of the retention time from the molecular structure using quantitative structure-retention relationships is a powerful tool for the development of methods in reversed-phase HPLC. However, its fundamental limitation lies in the fact that low error in the prediction of the retention time does not necessarily guarantee a prediction of the elution order. Here, we propose a new method for the prediction of the elution order from quantitative structure-retention relationships using multi-objective optimization. Two case studies were evaluated: (i) separation of organic molecules in a Supelcosil LC-18 column, and (ii) separation of peptides in seven columns under varying conditions. Results have shown that, when compared to predictions based on the conventional model, the relative root

SUBMITTER: Zuvela P 

PROVIDER: S-EPMC7411958 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature