化学信息学在液相色谱高分辨质谱联用的化学品非靶向筛查中的应用

Cheminformatics in untargeted screening of liquid chromatography coupled to mass spectrometry data

化学工业的发展使得环境介质中未知化合物数目巨大,对其进行识别是认识其环境风险进而开发削减策略的关键.液相色谱串联高分辨质谱是化合物识别的常用技术,该技术采集的数据一般较复杂,需要适当的数据解析手段方能呈现复杂环境样品中的化合物信息,化学信息学在高分辨质谱非靶向筛查中的发展为化合物结构解析提供了可能.本文综述了化学信息学在非靶向筛查中的应用.基于非靶向筛查流程中的峰提取、去冗余、特征峰筛选、注释与结构确定步骤,从涉及的算法、软件、化合物数据库、谱图数据库等进行了阐述.在此基础上,对算法和软件工具的参数优化和数据处理一致性进行了阐述.本综述为更好的进行高分辨质谱数据非靶向处理提供了支撑.

The development of the chemical industry has resulted in the exposure of a huge number of unknown compounds in environment matrices.Identifying the chemicals is the key of assessing environmental risks of them and further attenuating them in environmental matrices.Liquid chromatography coupled to mass spectrometry(LC/MS)is a common technique of identifying compounds.However,the data collected by LC/MS is generally complex,which requires appropriate data analysis to reveal the information unrevealed in environmental samples.The development of analytical chemistry in untargeted screening of high-resolution mass spectrometry provides the possibility for compound structure identification.In this paper,we reviewed the application of analytical chemistry in untargeted screening,focused on the algorithm,software,compound database,spectrometry database and other aspects of the workflow such as process of peak extraction,deredundancy,prioritization,annotation and structure determination.In addition,the parameter optimization and data processing consistency of algorithms and software tools are discussed.This review provides a better support of untargeted processing of high-resolution mass spectrometry data.