CAS Key Laboratory of Separation Science for Analytical Chemistry, Dalian Institute of Chemical Physics , Chinese Academy of Sciences , Dalian 116023 , China.
University of Chinese Academy of Sciences , Beijing 100049 , China.
Anal Chem. 2018 Jul 17;90(14):8454-8461. doi: 10.1021/acs.analchem.8b01153. Epub 2018 Jun 26.
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.
非靶向分析是发现未知风险化合物的一种有用策略。然而，如何快速筛选和确定风险物质仍然是一个巨大的挑战。在这项基于高效液相色谱（HPLC）-高分辨率质谱（HRMS）的研究中，建立了一种快速筛选和确定风险物质的策略。首先，通过均方偏差比（MDR）计算研究了 HRMS 中每个特征在所有样品中的分布特征。MDR 大于 20 的特征被认为是明显可疑物质的第一匹配。其次，利用我们内部风险物质（IHRS）数据库中约 500 种不同添加剂和药物总结的特定类物质的结构特征，快速筛选具有特定结构类别的未知可疑物质。为了进一步鉴定上述可疑风险物质，进行了 IHRS 检索。对于 IHRS 数据库中未包含的未知特征，首先排除内源性物质和多个网络数据库搜索，然后必须使用综合方法鉴定剩余物质。为了测试所建立的筛选和鉴定方法的有用性，分析了 42 个肉样，发现并鉴定了 6 种风险物质，证实了该方法的有用性。
