A pharmaceutical-related molecules dataset for reversed-phase chromatography retention time prediction built on combining pH and gradient time conditions.
Van Laethem, Thomas; Kumari, Priyanka; Hubert, Philippeet al.
High performance liquid chromatography; Quantitative structure retention relationship; Reverse phase liquid chromatography; Small pharmaceutical compounds; Multidisciplinary
Abstract :
[en] 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.
Research center :
CIRM - Centre Interdisciplinaire de Recherche sur le Médicament - ULiège
Disciplines :
Pharmacy, pharmacology & toxicology
Author, co-author :
Van Laethem, Thomas ; Université de Liège - ULiège > Unités de recherche interfacultaires > Centre Interdisciplinaire de Recherche sur le Médicament (CIRM)
Kumari, Priyanka ; Université de Liège - ULiège > Unités de recherche interfacultaires > Centre Interdisciplinaire de Recherche sur le Médicament (CIRM)
Hubert, Philippe ; Université de Liège - ULiège > Unités de recherche interfacultaires > Centre Interdisciplinaire de Recherche sur le Médicament (CIRM)
Fillet, Marianne ; Université de Liège - ULiège > Département de pharmacie > Analyse des médicaments
Sacre, Pierre-Yves ; Université de Liège - ULiège > Unités de recherche interfacultaires > Centre Interdisciplinaire de Recherche sur le Médicament (CIRM)
Hubert, Cédric ; Université de Liège - ULiège > Unités de recherche interfacultaires > Centre Interdisciplinaire de Recherche sur le Médicament (CIRM)
Language :
English
Title :
A pharmaceutical-related molecules dataset for reversed-phase chromatography retention time prediction built on combining pH and gradient time conditions.
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