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

IF 12 1区化学 Q1 CHEMISTRY, ANALYTICAL Trends in Analytical Chemistry Pub Date : 2025-06-01 Epub Date: 2025-02-25 DOI:10.1016/j.trac.2025.118207

Elena Bandini , Ardiana Kajtazi , Roman Szucs , Frédéric Lynen

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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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分子描述符在HPLC中预测保留时间的作用和选择：综述

本文综述了分子描述符（MDs）在高效液相色谱（HPLC）预测建模中的重要作用及其选择。目前，没有标准化的方法来选择MDs，并且普遍缺乏对其对色谱的影响的了解，考虑到大量可用的描述符，这更具挑战性。本综述旨在全面概述特征选择方法的作用，并为读者在HPLC领域中导航MDs提供帮助。它批判性地评估了自了解更先进的机器学习模型以来所使用的方法的优点和局限性。此外，本文还评估了HPLC中最具影响力的MDs及其与保留时间的关系，倡导创新描述符研究，采用前沿方法，开展跨学科合作，以克服挑战，提高液相色谱领域预测模型的质量。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.