分析化学2026，Vol.54Issue(9)：1517-1526,中插9-中插11,13.DOI:10.19756/j.issn.0253-3820.251354
基于离子化效率预测的液相色谱-高分辨质谱非靶向半定量分析研究进展
Advances in Ionization Efficiency Prediction Approaches for Non-Targeted Semi-Quantitative Analysis Using Liquid Chromatography-High Resolution Mass Spectrometry
摘要
Abstract
Non-targeted analytical methods based on liquid chromatography-high resolution mass spectrometry(LC-HRMS)have advanced rapidly in recent years,and are widely used in the fields such as food safety and environmental monitoring.However,quantification without reference standards remains a major challenge.To address this issue,establishing a quantitative structure-property relationship(QSPR)between ionization efficiency(IE)and molecular structure using multivariate linear regression or machine learning allows for prediction of IE for analytes lacking standards,thereby enabling non-targeted semi-quantitative estimation.This review summarized recent advances in IE prediction approaches for non-targeted semi-quantitative analysis using LC-HRMS,and discussed factors influencing electrospray ionization efficiency,the development of IE models and their applications in non-targeted semi-quantification.Strategies including data preparation,descriptor types and selection,multivariate linear regression and machine learning algorithms,and model calibration were described.Current limitations and challenges were discussed,and future perspectives on improving prediction accuracy and cross-platform applicability were presented.关键词
液相色谱-高分辨质谱/电喷雾电离源/离子化效率预测/非靶向分析/半定量分析/评述Key words
Liquid chromatography-high resolution mass spectrometry/Electrospray ionization/Ionization efficiency prediction/Non-targeted analysis/Semi-quantification analysis/Review引用本文复制引用
邢海恒,高燕,李康聪,张燕,李秀琴,陈智,张庆合..基于离子化效率预测的液相色谱-高分辨质谱非靶向半定量分析研究进展[J].分析化学,2026,54(9):1517-1526,中插9-中插11,13.基金项目
国家重点研发计划项目(No.2023YFF0612601)资助. Supported by the National Key Research and Development Program of China(No.2023YFF0612601). （No.2023YFF0612601）
