Application of artificial intelligence to quantitative structure-retention relationship calculations in chromatography.

Journal of pharmaceutical analysis Pub Date : 2025-01-01 Epub Date: 2024-11-26 DOI:10.1016/j.jpha.2024.101155

Jingru Xie, Si Chen, Liang Zhao, Xin Dong

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Abstract

Quantitative structure-retention relationship (QSRR) is an important tool in chromatography. QSRR examines the correlation between molecular structures and their retention behaviors during chromatographic separation. This approach involves developing models for predicting the retention time (RT) of analytes, thereby accelerating method development and facilitating compound identification. In addition, QSRR can be used to study compound retention mechanisms and support drug screening efforts. This review provides a comprehensive analysis of QSRR workflows and applications, with a special focus on the role of artificial intelligence-an area not thoroughly explored in previous reviews. Moreover, we discuss current limitations in RT prediction and propose promising solutions. Overall, this review offers a fresh perspective on future QSRR research, encouraging the development of innovative strategies that enable the diverse applications of QSRR models in chromatographic analysis.

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Journal of pharmaceutical analysis

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