A pharmaceutical-related molecules dataset for reversed-phase chromatography retention time prediction built on combining pH and gradient time conditions

Thomas Van Laethem; Priyanka Kumari; Philippe Hubert; Marianne Fillet; Pierre-Yves Sacré; Cédric Hubert

doi:10.1016/j.dib.2022.108017

A pharmaceutical-related molecules dataset for reversed-phase chromatography retention time prediction built on combining pH and gradient time conditions

Data Brief. 2022 Mar 4:42:108017. doi: 10.1016/j.dib.2022.108017. eCollection 2022 Jun.

Authors

Thomas Van Laethem^{1

2}, Priyanka Kumari^{1

2}, Philippe Hubert², Marianne Fillet¹, Pierre-Yves Sacré², Cédric Hubert²

Affiliations

¹ Laboratory for the Analysis of Medicines, University of Liège (ULiege), CIRM, B36 Tower 4 (route 688 CHU) +3, Avenue Hippocrate, 15, Liège 4000, Belgium.
² Laboratory of Pharmaceutical Analytical Chemistry, University of Liège (ULiege), CIRM, B36 Tower 4 (route 688 CHU) +2, Avenue Hippocrate, 15, Liège 4000, Belgium.

Abstract

There is a rising interest in the modeling and predicting of chromatographic retention. The progress towards more complex and comprehensive models emphasized the need for broad reliable datasets. The present dataset comprises small pharmaceutical compounds selected to cover a wide range in terms of physicochemical properties that are known to impact the retention in reversed-phase liquid chromatography. Moreover, this dataset was analyzed at five pH with two gradient slopes. It provides a reliable dataset with a diversity of conditions and compounds to support the building of new models. To enhance the robustness of the dataset, the compounds were injected individually, and each sequence of injections included a quality control sample. This unambiguous detection of each compound as well as a systematic analysis of a quality control sample ensured the quality of the reported retention times. Moreover, three different liquid chromatographic systems were used to increase the robustness of the dataset.

Keywords: High performance liquid chromatography; Quantitative structure retention relationship; Reverse phase liquid chromatography; Small pharmaceutical compounds.