The role and choice of molecular descriptors for predicting retention times in HPLC: A comprehensive review

IF 11.8 1区化学 Q1 CHEMISTRY, ANALYTICAL

Trends in Analytical Chemistry Pub Date : 2025-02-25 DOI:10.1016/j.trac.2025.118207

Elena Bandini , Ardiana Kajtazi , Roman Szucs , Frédéric Lynen

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引用次数: 0

Abstract

This review explores the essential role of molecular descriptors (MDs) and their selection for prediction modelling in the domain of high-performance liquid chromatography (HPLC). Currently, there are no standardized methods for selecting MDs, and there is a general lack of understanding about their impact on chromatography, which is more challenging given the multitude of available descriptors. This review aims to provide a comprehensive overview of the role of feature selection methods and an aid for the reader to navigate through MDs in the field of HPLC. It critically assesses the advantages and limitations of the methodologies used since the understanding of more advanced machine learning models. Furthermore, it evaluates the most influential MDs in HPLC and their relationship to retention time, advocating for pursuing innovative descriptor research, using cutting-edge approaches, and interdisciplinary collaboration to surmount challenges and enhance the quality of predictive models in the field of liquid chromatography.

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来源期刊

Trends in Analytical Chemistry 化学-分析化学

CiteScore

20.00

自引率

4.60%

发文量

257

审稿时长

3.4 months

期刊介绍： TrAC publishes succinct and critical overviews of recent advancements in analytical chemistry, designed to assist analytical chemists and other users of analytical techniques. These reviews offer excellent, up-to-date, and timely coverage of various topics within analytical chemistry. Encompassing areas such as analytical instrumentation, biomedical analysis, biomolecular analysis, biosensors, chemical analysis, chemometrics, clinical chemistry, drug discovery, environmental analysis and monitoring, food analysis, forensic science, laboratory automation, materials science, metabolomics, pesticide-residue analysis, pharmaceutical analysis, proteomics, surface science, and water analysis and monitoring, these critical reviews provide comprehensive insights for practitioners in the field.