Identification and characterization of the chemical constituents of Simiao Wan by ultra high performance liquid chromatography with mass spectrometry coupled to an automated multiple data processing method
Identification and characterization of the chemical constituents of Simiao Wan by ultra high performance liquid chromatography with mass spectrometry coupled to an automated multiple data processing method
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通过超高效液相色谱-质谱联用自动多数据处理方法对四妙丸的化学成分进行鉴定和表征。
DOI：
10.1002/jssc.201400105
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发表时间：
2014-07-01
影响因子：
3.1
通讯作者：
Wang, Xijun
中科院分区：
文献类型：
--
作者：
Zhang, Aihua;Zou, Di;Wang, Xijun
四妙丸是一种传统中药制剂，其化学成分很难测定，目前仍不清楚。为了更有效地检测离子，在化合物的表征中使用了多数据处理方法。本研究建立了一种基于超高效液相色谱-质谱仪和多重数据处理方法的快速、灵敏的挥发油化学成分鉴定方法。超高效液相色谱-质谱联用多重数据处理方法可以有效地去除准确质量数据中不相关的离子信号。报道了多数据处理方法在化学成分综合检测和快速鉴定中的应用。值得注意的是，分离的总分析时间不到20分钟，没有任何分辨率损失。在正交投影对潜在结构判别分析的投影图的重要性变量中，提取或初步表征了72个感兴趣的离子(正模式37个离子，负模式38个离子，两个模式均为3个离子)的保留时间、每个分子离子和后续碎片离子的准确质量测量。综上所述，本研究提出的方法学对中药方剂中多种成分的结构表征和鉴定具有一定的参考价值。
The chemical constituents of Simiao Wan (SW), a traditional Chinese medicine preparation, are difficult to determine and remain unclear. To more efficiently detect ions, a multiple data processing approach has been used in the characterization of the compounds. In this study, a rapid and sensitive method based on ultra high performance liquid chromatography with mass spectrometry and the multiple data processing approach was established to characterize the chemical constituents of SW. Ultra high performance liquid chromatography with mass spectrometry coupled with the multiple data processing approach could efficiently remove nonrelated ion signals from accurate mass data. We report the application of the multiple data processing approach for comprehensive detection and rapid identification of chemical constituents of SW. Of note, the total analysis time for separation was less than 20 min without losing any resolution. In the variable, importance in projection plot of orthogonal projection to latent structure-discriminant analysis, a total of 72 ions of interest (37 ions in positive mode, 38 ions in negative mode and three ions in both mode) were extracted or tentatively characterized based on their retention times, exact mass measurement for each molecular ion and subsequent fragment ions. In summary, the methodology proposed in this study could be valuable for the structural characterization and identification of the multiple constituents in the traditional Chinese medicine formula SW.