School of Pharmacy, Shandong University of Traditional Chinese Medicine, Jinan, 250355, China.
Inner MenGolia Mengqi Pharmaceutical Co. LTD, Huhhot, 011700, China.
J Chromatogr A. 2020 Oct 11;1629:461496. doi: 10.1016/j.chroma.2020.461496. Epub 2020 Aug 18.
Profiling the chemical components of complicated herbal extracts using traditional analytical methods is time-consuming and laborious. In this study, an integrated data filtering and identification strategy was developed to efficiently identify the chemical constituents in Arnebiae Radix. The post-acquisition data processing steps with this strategy were as follows: (1) data acquisition by ultra-high performance liquid chromatography-quadrupole-Orbitrap high-resolution mass spectrometry (UPLC-Q-Orbitrap-MS); (2) background subtraction on the basis of the total ion chromatogram (TIC) to obtain the background-subtracted ion chromatogram; (3) construction of a diagnostic ion database based on the measured MS/MS fragment ions of reference standards and auxiliary diagnostic information according to literatures; (4) mass defect filtering (MDF) to filter the background-subtracted ion chromatogram; and (5) rapid structural identification in the MDF-processed ion chromatogram on the basis of the diagnostic ion database and further structural confirmation by analysing the retention time, fragment behaviour, and online databases (Chemspider, PubChem, and SciFinder). In this study, the herbal medicine Arnebiae Radix was used to illustrate this strategy. A total of 96 compounds were efficiently exposed and characterized from Arnebiae Radix samples obtained from 20 sources, and 13 of these compounds were confirmed by comparison with the reference standards. Thirty components with a low abundance, that remained undetected in the TIC, were identified in the MDF-processed ion chromatogram. Nine of these compounds had not been identified from Arnebiae Radix previously, and were tentatively screened as unknowns. The chemical components in traditional Chinese medicine preparations are considered to be the material basis for the effectiveness of this medical system, and are closely related to the pharmacological activities of the drugs. The pharmacodynamics of these drugs are known to be influenced by the synergistic effects of various components. Therefore, comprehensive profiling of the chemical compositions of herbal extracts is essential for systematic elucidation of the pharmacodynamics of these medicines.
采用传统分析方法对复杂草药提取物的化学成分进行分析 profiling 既费时又费力。在本研究中，开发了一种集成的数据过滤和鉴定策略，以有效地鉴定紫草中的化学成分。该策略的数据后处理步骤如下：（1）采用超高效液相色谱-四极杆轨道阱高分辨率质谱法（UPLC-Q-Orbitrap-MS）进行数据采集；（2）基于总离子色谱图（TIC）进行背景扣除，得到背景扣除离子色谱图；（3）根据文献中测量的参考标准和辅助诊断信息的 MS/MS 碎片离子，构建诊断离子数据库；（4）采用质量缺陷过滤（MDF）对背景扣除离子色谱图进行过滤；（5）基于诊断离子数据库和通过分析保留时间、碎片行为和在线数据库（Chemspider、PubChem 和 SciFinder）进行进一步结构确证，在 MDF 处理的离子色谱图中进行快速结构鉴定。本研究以草药紫草为例说明了这一策略。从 20 个来源获得的紫草样品中，共有效地揭示和鉴定了 96 种化合物，其中 13 种化合物通过与对照品比较得到确认。在 MDF 处理的离子色谱图中鉴定出 30 种含量较低、在 TIC 中未检测到的成分。其中 9 种化合物以前从未在紫草中被鉴定过，被暂定为未知物。中药制剂中的化学成分被认为是该医疗体系有效性的物质基础，与药物的药理活性密切相关。这些药物的药效学已知受各种成分的协同作用影响。因此，对草药提取物的化学成分进行全面分析对于系统阐明这些药物的药效学至关重要。
