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

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 doe...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2020-07, Vol.25 (13), p.3085
Main Authors: Žuvela, Petar, Liu, J Jay, Wong, Ming Wah, Bączek, Tomasz
Format: Article
Language:English
Subjects:
Amino acids
Case studies
Chromatography
Chromatography, High Pressure Liquid - methods
Chromatography, Reverse-Phase - methods
Elution
elution order prediction
High performance liquid chromatography
Ions
Liquid chromatography
Models, Chemical
Molecular structure
multi-objective optimization
Multiple objective analysis
Optimization
Organic chemistry
Peptides
Peptides - chemistry
Predictions
Quantitative Structure-Activity Relationship
quantitative structure-retention relationships
Retention
Retention time
reversed-phase high performance liquid chromatography
Root-mean-square errors
Separation
Software
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Summary: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 mean square error of the elution order decreases by 48.84%, while the relative root mean square error of the retention time increases by 4.22% on average across both case studies. The predictive ability in terms of both retention time and elution order and the corresponding applicability domains were defined. The models were deemed stable and robust with few to no structural outliers.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules25133085