Retention time dataset for heterogeneous molecules in reversed-phase liquid chromatography.

ABSTRACT: Quantitative structure-property relationships have been extensively studied in the field of predicting retention times in liquid chromatography (LC). However, making transferable predictions is inherently complex because retention times are influenced by both the structure of the molecule and the chromatographic method used. Despite decades of development and numerous published machine learning models, the practical application of predicting small molecule retention time remains limited. The resulting models are typically limited to specific chromatographic conditions and the molecules used in their training and evaluation. Here, we have developed a comprehensive dataset comprising over 10,000 experimental retention times. These times were derived from 30 different reversed-phase liquid ch

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC11362277 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature