Among these, the composition of the mobile phase (i.e., pH, organic modifier, gradient elution) and the stationary phases must be selected. Several experimental parameters may influence these interactions, leading to a separation of the compounds. The retention time (t R) observed is the time taken by the analyte to travel across the column, and is dependent on the difference in the interaction of the analyte with mobile and stationary phases at varied conditions. All these modes are based on the same principle, where analytes are present in a liquid mobile phase and are passed through a column containing solid stationary phase under high pressure. Several modes such as normal phase liquid chromatography (NPLC), reversed-phase liquid chromatography (RPLC), or hydrophilic interaction liquid chromatography (HILIC) are available. Liquid chromatography (LC) is widely used in the context of identification and assay of analytes present in a mixture. Altogether, this study can be insightful for analytical chemists working with RPLC to begin with the computational prediction modeling such as QSRR to predict the separation of small molecules. The k-nearest neighbor-based application domain filter was established to assess the reliability of the prediction for further compound prioritization. In the end, the model predictions were combined using stacking and the performances of all models were compared. Models were built for five pH conditions, i.e., at pH 2.7, 3.5, 6.5, and 8.0. The regression models were based on a combination of linear and non-linear algorithms such as Multiple Linear Regression, Support Vector Regression, Least Absolute Shrinkage and Selection Operator, Random Forest, and Gradient Boosted Regression. In the current work, several QSRR models were built and compared for their adequacy in predicting the retention times. Quantitative Structure Retention Relationship models (QSRR) are helpful for doing this job with minimal time and cost expenditures by predicting retention times of known compounds without performing experiments. Nevertheless, determining the optimal chromatographic conditions that enable this separation is time consuming and requires a lot of lab work. ![]() Reversed-Phase Liquid Chromatography (RPLC) is a common liquid chromatographic mode used for the control of pharmaceutical compounds during their drug life cycle.
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