色谱2025，Vol.43Issue(1)：33-42,10.DOI:10.3724/SP.J.1123.2024.03014
基于分子网络技术识别新污染物及其转化产物的研究进展
Advances in molecular networking technology for discovering emerging contaminants and transformation products
摘要
Abstract
Emerging contaminants and their transformation products are widely distributed in the environment.These pollutants carry unknown risks owing to their persistence,migration,and toxicity.The wide variety and complex structures of these substances render them difficult to identify using only target analysis.Suspect screening analysis can identify more substances than target analysis in a single run.However,this analysis method is based on limited data and cannot meet the growing demand for compound identification,especially for emerging contami-nants and their transformation products with unknown information.The development of high-resolution mass spectrometry technology has promoted the applications of nontarget analysis in the environmental field,especially for identifying unknown transformation products.At pres-ent,the challenges of nontarget analysis include the difficulty of finding compounds of interest and their transformation products from complex data.Molecular networking calculates the simi-larity between mass spectra based on an improved cosine similarity algorithm.This method can cluster molecular families with similar structures,achieve visualization and a collection of mas-sive mass spectral datasets,and promote the annotation of pollutants through networks and communities.Molecular networking can globally organize and systematically interpret complex tandem mass spectral datasets,providing a new direction for nontarget analysis.This technology was first used in proteomics and gradually introduced into metabolomics for the dis-covery of new natural products.Recently,it has been introduced into the environmental field for the study of various man-made chemicals,particularly for the discovery of emerging con-taminants and their transformation products.In this paper,we introduce a molecular networ-king analysis method based on high-resolution tandem mass spectrometry and describe its appli-cations in the nontargeted screening of emerging contaminants,focusing on the technical prin-ciples,workflow,application status,and future development prospects.This paper discusses the applications of molecular networking technology in the detection of emerging contaminants and their transformation products such as drugs,perfluorinated compounds,and disinfection byproducts.Molecular networking technology is widely applicable to the screening of emerging contaminants in various environmental media,revealing the full range of pollutants in the envi-ronment and promoting studies on the environmental behavior and toxicological properties of these compounds.关键词
高分辨率串联质谱/分子网络/新污染物/转化产物Key words
high-resolution tandem mass spectrometry/molecular networking/emerging con-taminants/transformation products分类
化学引用本文复制引用
谈晓梅,张雨薇,焦昭钰,于南洋,韦斯..基于分子网络技术识别新污染物及其转化产物的研究进展[J].色谱,2025,43(1):33-42,10.基金项目
江苏省重点研发计划(社会发展)(BE2022837). Jiangsu Provincial Key Research and Development Program(Social Development)(No.BE2022837). （社会发展）
