污水中新兴污染物的非靶向筛查研究进展

doi:10.11894/iwt.2021-0282

摘要/Abstract

摘要：

大量的新兴污染物（ECs）随污水排放入自然环境中，对水生生物和水质安全造成了潜在的威胁。污水中新兴污染物的识别，是研究污染物迁移转化过程、毒性效应的前提。基于色谱-高分辨率质谱的非靶向筛查技术能够实现复杂水环境中新兴污染物的高通量测定。综述了现有非靶向筛查技术在识别污水中的新兴污染物的研究进展，主要包括样品的预处理方法，色谱-高分辨率质谱仪器测定方法与数据处理的过程及参数优化，非靶向识别新兴污染物的应用进展和发展趋势等，可为污水中新兴污染物的识别提供方法学参考。

关键词: 非靶向筛查, 新兴污染物, 污水, 识别

Abstract:

A large quantitative of emerging contaminants(ECs) are discharged into natural water body with treated wastewater, which are posing a potential threat to the aquatic organisms and safety of water quality. The identification of ECs in sewage is the prerequisite for studying the migrationand transformation process and toxic effects of pollutants. High-throughput identification of ECs in complex water environment has been realized by nontarget screening based on chromatographic-high resolution mass spectrometry. The current research progress of nontarget screening in identifying ECs in wastewater were reviewed, which included the sample pretreatment method, the determination methods by chromatography-high resolution mass spectrometry, the data processing and parameter optimization, the existing applications and future development directions of identification of ECs by non-target screening. The review could provide methodological reference for the identification of emerging pollutants in wastewater.

Key words: non-target screening, ECs, wastewater, identification

中图分类号:

X703

钱玉立,耿金菊,于清淼,吴刚,许柯,任洪强. 污水中新兴污染物的非靶向筛查研究进展[J]. 工业水处理, 2021, 41(6): 48-57.

Yuli Qian,Jinju Geng,Qingmiao Yu,Gang Wu,Ke Xu,Hongqiang Ren. Research progress of identification of emerging contaminants in wastewater using non-target screening[J]. Industrial Water Treatment, 2021, 41(6): 48-57.

https://www.iwt.cn/CN/Y2021/V41/I6/48

图/表 3

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ToxCast(https://comptox.epa.gov/dashboard/chemical_lists/toxcast)	HMDB(https://hmdb.ca/)	Openms(https://www.openms.de/)	Mass Frontier(https://www.thermofisher.com/order/catalog/product/OPTON-30984#/OPTON-30984)
DrugBank(https://www.drugbank.ca/)	EPA(https://comptox.epa.gov/dashboard)	Markerview(AB SCIEX，https://sciex.com.cn/products/software/markerview-software)
OECD(http://www.oecd.org/)	GNPS(https://gnps.ucsd.edu/ProteoSAFe/static/gnps-splash.jsp)	Mass lynx(Waters，https://www.waters.com/waters/zh_CN/MassLynx-MS-Software/nav.htm?locale=zh_CN&cid=513662)
Norman suspect list(https://www.norman-network.com/?q=node/19)		Compound Discover(Thermo Scientific，https://www.thermofisher.com/cn/zh/home/industrial/mass-spectrometry/liquid-chromatography-mass-spectrometry-lc-ms/lc-ms-software/multi-omics-data-analysis/compound-discoverer-software.html)
		Mass Hunter(Agilent，https://www.agilent.com/zh-cn/products/software-informatics/masshunter-suite/masshunter/masshunter-software)
		MS-DIAL(http://prime.psc.riken.jp/compms/msdial/main.html)

化合物数据库	化合物质谱谱图数据库	非靶向数据处理软件和网站	谱图预测软件和网站
Pubchem(https://pubchem.ncbi.nlm.nih.gov/)	MZcloud(https://www.mzcloud.org/)	MZmine2(http://mzmine.github.io/)	SIRIUS(CSI: FID，https://bio.informatik.uni-jena.de/software/sirius/)
ChemSpider(http://www.chemspider.com/)	NIST(https://www.nist.gov/)	XCMS(http://bioconductor.org/packages/2.3/bioc/html/xcms.html)	CFM-ID(http://cfmid.wishartlab.com/)
KEGG(https://www.genome.jp/kegg/pathway.html)	MassBank(https://massbank.eu/MassBank/Search)	EnviMass(https://www.envibee.ch/eng/enviMass/overview.htm)	Metfrag(https://msbi.ipb-halle.de/MetFrag/)
ToxCast(https://comptox.epa.gov/dashboard/chemical_lists/toxcast)	HMDB(https://hmdb.ca/)	Openms(https://www.openms.de/)	Mass Frontier(https://www.thermofisher.com/order/catalog/product/OPTON-30984#/OPTON-30984)
DrugBank(https://www.drugbank.ca/)	EPA(https://comptox.epa.gov/dashboard)	Markerview(AB SCIEX，https://sciex.com.cn/products/software/markerview-software)
OECD(http://www.oecd.org/)	GNPS(https://gnps.ucsd.edu/ProteoSAFe/static/gnps-splash.jsp)	Mass lynx(Waters，https://www.waters.com/waters/zh_CN/MassLynx-MS-Software/nav.htm?locale=zh_CN&cid=513662)
Norman suspect list(https://www.norman-network.com/?q=node/19)		Compound Discover(Thermo Scientific，https://www.thermofisher.com/cn/zh/home/industrial/mass-spectrometry/liquid-chromatography-mass-spectrometry-lc-ms/lc-ms-software/multi-omics-data-analysis/compound-discoverer-software.html)
		Mass Hunter(Agilent，https://www.agilent.com/zh-cn/products/software-informatics/masshunter-suite/masshunter/masshunter-software)
		MS-DIAL(http://prime.psc.riken.jp/compms/msdial/main.html)

仪器或结构	种类	适用范围	参考文献
色谱	气相色谱-高分辨率质谱联用技术	热不稳定的、不挥发的极性大分子化合物	〔58-61〕
	液相色谱-高分辨率质谱联用技术	小分子、易挥发的，热稳定、能气化的化合物
	其他辅助仪器及联用技术，如核磁共振等	更全面、深入地分析未知化合物的元素组成、分子式、结构式等
电离源	电子轰击电离	不适用于稳定性不高的分子	〔62〕
	化学电离	软电离，便于识别准分子离子峰
	场电离和场解析	适用于难气化、热不稳定的物质
	基质辅助激光解吸电离	适用于测定难电离物质、生物大分子等
质量分析器	轨道阱
	四极杆
	离子阱
	单聚焦
	双聚焦
	飞行时间
	傅里叶变换质谱仪

仪器或结构	种类	适用范围	参考文献
色谱	气相色谱-高分辨率质谱联用技术	热不稳定的、不挥发的极性大分子化合物	〔58-61〕
	液相色谱-高分辨率质谱联用技术	小分子、易挥发的，热稳定、能气化的化合物
	其他辅助仪器及联用技术，如核磁共振等	更全面、深入地分析未知化合物的元素组成、分子式、结构式等
电离源	电子轰击电离	不适用于稳定性不高的分子	〔62〕
	化学电离	软电离，便于识别准分子离子峰
	场电离和场解析	适用于难气化、热不稳定的物质
	基质辅助激光解吸电离	适用于测定难电离物质、生物大分子等
质量分析器	轨道阱
	四极杆
	离子阱
	单聚焦
	双聚焦
	飞行时间
	傅里叶变换质谱仪

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