Enhancing coverage of annotated compounds in traditional Chinese medicine formulas: Integrating MSE and Fast-DDA molecular network with AntDAS—Case study of Xiao Jian Zhong Tang

IF 3.8 2区 化学 Q1 BIOCHEMICAL RESEARCH METHODS Journal of Chromatography A Pub Date : 2024-11-01 DOI:10.1016/j.chroma.2024.465498
Xiaojing Cui , Pingping Liu , Xingyue Huang , Yongjie Yu , Xuemei Qin , Huina Zhou , Qingxia Zheng , Yuetao Liu
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Abstract

The chemical characterisation of traditional Chinese medicine formulas (TCMFs) using mass spectrometry poses notable challenges owing to their complex and diverse chemical compositions. While acquisition modes such as data-dependent acquisition (DDA) and data-independent acquisition (DIA) offer new insights, DDA's tendency to overlook low-abundance ions and DIA's complicated data processing, particularly in matching MS1 and MS2 information, limit the effective annotation of valuable compounds in TCMFs. Herein, we present a new integrated strategy to enhance the coverage of annotated compounds in TCMFs, using Xiao Jian Zhong Tang (XJZ) as a case study. First, we characterised the components of XJZ through UNIFI software in Fast-DDA and DIA modes. We then summarised the diagnostic ions and substituent information of the identified compounds based on the Fast-DDA data, integrating molecular networks and AntDAS to predict unknown components and uncover potential components. Ultimately, we characterised a total of 785 components in XJZ, including 43 that were unique to XJZ when compared to the individual herbs involved. The presence of these new components may result from the recombination of substituents during compatibility. In conclusion, this new integrated strategy facilitates more in-depth characterisation of components in TCMFs, providing a new direction for exploring the compatibility principles among TCMFs.
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提高中药配方中已注释化合物的覆盖率:将 MSE 和 Fast-DDA 分子网络与 AntDAS 相结合--小建中汤案例研究
由于传统中药配方(TCMFs)的化学成分复杂多样,使用质谱对其进行化学特征描述具有显著的挑战性。虽然数据依赖采集(DDA)和数据独立采集(DIA)等采集模式能提供新的见解,但DDA容易忽略低丰度离子,DIA数据处理复杂,特别是在匹配MS1和MS2信息时,限制了对中药方剂中有价值化合物的有效注释。在此,我们以小建中堂(XJZ)为例,提出了一种新的综合策略,以提高中药论坛中已注释化合物的覆盖率。首先,我们通过 UNIFI 软件在快速-DDA 和 DIA 模式下表征了 XJZ 的成分。然后,我们根据快速 DDA 数据总结了已鉴定化合物的诊断离子和取代基信息,并结合分子网络和 AntDAS 预测未知成分和发现潜在成分。最终,我们共鉴定出 XJZ 中的 785 种成分,其中包括 43 种 XJZ 独有的成分。这些新成分的出现可能是在兼容过程中取代基重组的结果。总之,这一新的综合策略有助于对中药成分进行更深入的表征,为探索中药成分间的相容性原理提供了新的方向。
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来源期刊
Journal of Chromatography A
Journal of Chromatography A 化学-分析化学
CiteScore
7.90
自引率
14.60%
发文量
742
审稿时长
45 days
期刊介绍: The Journal of Chromatography A provides a forum for the publication of original research and critical reviews on all aspects of fundamental and applied separation science. The scope of the journal includes chromatography and related techniques, electromigration techniques (e.g. electrophoresis, electrochromatography), hyphenated and other multi-dimensional techniques, sample preparation, and detection methods such as mass spectrometry. Contributions consist mainly of research papers dealing with the theory of separation methods, instrumental developments and analytical and preparative applications of general interest.
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