Evaluation and application of machine learning-based retention time prediction for suspect screening of pesticides and pesticide transformation products in LC-HRMS.

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作者： Chao,Feng ^[1] ; Qian,Xu ^[1] ; Xinlei,Qiu ^[1] ; Yu'e,Jin ^[1] ; Jieyun,Ji ^[2] ; Yuanjie,Lin ^[1] ; Sunyang,Le ^[1] ; Jianwen,She ^[3] ; Dasheng,Lu ^[4] ; Guoquan,Wang ^[5]

作者单位： Shanghai Municipal Center for Disease Control and Prevention, Shanghai, 200336, China; State Environmental Protection Key Laboratory of Environmental Health Impact Assessment of Emerging Contaminants, Shanghai, 200336, China. ^[1] Shanghai Changning Center for Disease Control and Prevention, Shanghai, 200051, China. ^[2] California Department of Public Health, Richmond, CA, 94804, USA. ^[3] Shanghai Municipal Center for Disease Control and Prevention, Shanghai, 200336, China; State Environmental Protection Key Laboratory of Environmental Health Impact Assessment of Emerging Contaminants, Shanghai, 200336, China. Electronic address: ludasheng@scdc.sh.cn. ^[4] Shanghai Municipal Center for Disease Control and Prevention, Shanghai, 200336, China; State Environmental Protection Key Laboratory of Environmental Health Impact Assessment of Emerging Contaminants, Shanghai, 200336, China. Electronic address: wangguoquan@scdc.sh.cn. ^[5]

关键词 Algorithms Chemical feature Machine learning Pesticide transformation products Retention time prediction

主题词色谱法, 液相(Chromatography, Liquid);食品污染(Food Contamination);质谱分析法(Mass Spectrometry);农药(Pesticides)

DOI 10.1016/j.chemosphere.2020.129447

PMID 33476874

发布时间 2021-03-18

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