Retention time dataset for heterogeneous molecules in reversed–phase liquid chromatography
收藏科学数据银行2024-08-06 更新2026-04-23 收录
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资源简介：
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 chromatography methods and pertain to a collection of 343 small molecules representing a wide range of chemical structures. These chromatographic methods encompass common LC setups for studying the retention behavior of small molecules. They offer a wide range of examples for modeling retention time with different LC setups.
提供机构：
Key Laboratory of Chemical Metrology and Applications on Nutrition and Health for State Market Regulation, Beijing, 100029, China; Division of Chemical Metrology and Analytical Science, National Institute of Metrology, Beijing 100029, People’s Republic of China; Key Laboratory of Groundwater Conservation of MWR, China University of Geosciences, Beijing 100083, People’s Republic of China; Key Laboratory of Groundwater Conservation of MWR, China University of Geosciences, Beijing 100083, People’s Republic of China.
创建时间：
2024-02-01
