Screening and Determination of Potential Risk Substances Based on Liquid Chromatography-High-Resolution Mass Spectrometry
Screening and Determination of Potential Risk Substances Based on Liquid Chromatography-High-Resolution Mass Spectrometry
复制标题
基于液相色谱-高分辨率质谱法的潜在风险物质筛选和测定
DOI：
10.1021/acs.analchem.8b01153
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发表时间：
2018-07-17
影响因子：
7.4
通讯作者：
Xu, Guowang
中科院分区：
文献类型：
--
作者：
Fu, Yanqing;Zhang, Yanhui;Xu, Guowang
非目标分析是发现未知风险化合物的有用策略。然而，如何快速筛选和确定风险物质仍然是一个很大的挑战。本研究基于高效液相色谱(HPLC)-高分辨质谱（HRMS）技术，建立了危险物质的快速筛选与测定策略。首先，通过计算平均偏差比（mean deviation ratio， MDR），研究HRMS各特征在所有样本中的分布特征；MDR超过20的特征被认为是明显可疑物质的首次匹配。其次，从公司内部风险物质（IHRS）数据库中总结出约500种不同添加剂和药物的特定类别物质的结构特征，用于快速筛选具有特定结构类别的未知可疑物质。为进一步识别上述疑似风险物质，采用IHRS检索方法。对于IHRS数据库中未包含的未知特征，首先进行内源性物质的排除和多个网络数据库的检索，剩下的物质需要综合方法进行鉴定。为了验证所建立的筛选和鉴定方法的有效性，对42份肉类样品进行了分析，发现并鉴定了6种危险物质，证实了该方法的有效性。
Nontargeted analysis is a useful strategy for the discovery of unknown risk compounds. However, how to rapidly screen and determine risk substances is still a big challenge. In this study based on high-performance liquid chromatography (HPLC)-high resolution mass spectrometry (HRMS), a strategy for the rapid screening and determination of risk substances was established. First, the distribution characteristic of every feature from HRMS in all samples was studied by the mean deviation ratio (MDR) calculation. Features with MDR more than 20 were thought to be the first match of obvious suspected substances. Second, the structure characteristics of specific classes of substances which were summarized from our in-house risk substance (IHRS) database with about 500 different additives and drugs were used to rapidly screen the unknown suspected substances with specific structure classes. To further identify the above suspected risk substances, IHRS retrieval was carried out. For the unknown features not included in IHRS database, the exclusion of endogenous substances and multiple network databases searching were first performed, and the remaining substances had to be identified with comprehensive methods. To test the usefulness of the established screening and identification method, 42 meat samples were analyzed and 6 risk substances were discovered and identified, with the usefulness of the method confirmed.