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.

使用传统分析方法分析复杂草药提取物的化学成分既费时又费力。在这项研究中，开发了一种集成的数据过滤和识别策略，以有效地识别紫草中的化学成分。。采用该策略的采集后数据处理步骤如下：（1）通过超高效液相色谱-四极杆-Orbitrap高分辨率质谱（UPLC-Q-Orbitrap-MS）进行数据采集；（2）在总离子色谱图（TIC）的基础上进行背景扣除，得到背景扣除的离子色谱图；（3）根据文献中测得的参考标准品的MS / MS碎片离子和辅助诊断信息建立诊断离子数据库；（4）质量缺陷过滤（MDF）过滤扣除背景的离子色谱图；（5）在诊断离子数据库的基础上，在MDF处理过的离子色谱图中进行快速结构鉴定，并通过分析保留时间，碎片行为和在线数据库进一步对结构进行确认（Chemspider，PubChem和SciFinder）。在这项研究中，草药Arnebiae Radix用于说明此策略。从20种来源获得的Arnebiae Radix样品中有效地暴露和鉴定了总共96种化合物，其中13种化合物与参考标准品进行了比较。在MDF处理的离子色谱图中鉴定出30种低丰度组分（在TIC中未检出）。尚未从Arnebiae Radix中鉴定出其中9种化合物以前，并被初步筛选为未知数。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，并且与药物的药理活性密切相关。已知这些药物的药效学受各种成分的协同作用影响。因此，全面提取草药提取物的化学组成对于系统地阐明这些药物的药效学至关重要。