Integration WGCNA with LC-MS data for evaluating the processing status and transformation rules of Ligustri Lucidi Fructus: A novel strategy for evaluating the processing technology of traditional Chinese medicines.

IF 5.6 1区化学 Q1 CHEMISTRY, ANALYTICAL

Talanta Pub Date : 2025-01-01 Epub Date: 2024-10-10 DOI:10.1016/j.talanta.2024.127029

Xuemei Zhang, Jinyan Li, Lin Zhang, Xiaolin Wu, Yijun Wang, Lele Zhang, Ying Zhou, Lifeng Han, Liming Wang, Erwei Liu

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引用次数: 0

Abstract

Ligustri Lucidi Fructus (LLF) is a traditional Chinese medicine (TCM) to treat hepatopathy and osteopathy. Wine-processed LLF (WLLF) was much more widely used than raw LLF (RLLF) in clinical practice, however, there is no consensus on processing time. To investigate the processing status of WLLF and transformation rules during processing, a UHPLC-Q-Orbitrap-MS method combined with data-independent acquisition (DIA) mode was firstly established and 227 compounds were identified or tentatively identified. Subsequently, a novel strategy using integration weighted gene co-expression network analysis (WGCNA) with LC-MS data was proposed. A total of 73 differential metabolites were screened out between RLLF and WLLF (wine steaming for 18 h). Meanwhile, the concentration of 11 differential compounds for WLLF was quantified. Finally, correlations between compounds were analyzed by WGCNA and the top five compounds negatively correlated with salidroside were validated, revealing that G13, specnuezhenide, oleuropein, acteoside, and neonuzhenide could be transformed into salidroside and its analogues during processing, respectively. The results indicated that our proposed strategy could be effectively employed to evaluate the processing status of TCMs.

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将WGCNA与LC-MS数据相结合，评价枸杞子的加工状态和转化规律：一种评估中药加工技术的新策略

枸杞子是一种治疗肝病和骨病的传统中药。在临床实践中，酒制枸杞子（WLLF）比生枸杞子（RLLF）得到了更广泛的应用，但在加工时间上还没有达成共识。为了研究 WLLF 的处理状态和处理过程中的转化规则，首先建立了一种超高效液相色谱-Q-Orbitrap-MS 方法，并结合数据独立获取（DIA）模式，鉴定或初步鉴定了 227 种化合物。随后，提出了将加权基因共表达网络分析（WGCNA）与 LC-MS 数据相结合的新策略。在 RLLF 和 WLLF（蒸酒 18 小时）之间共筛选出 73 种不同的代谢物。同时，量化了 WLLF 中 11 种差异化合物的浓度。最后，利用 WGCNA 分析了各化合物之间的相关性，验证了与丹酚酸苷负相关的前五种化合物，发现 G13、specnuezhenide、oleuropein、acteoside 和 neonuzhenide 可分别在加工过程中转化为丹酚酸苷及其类似物。结果表明，我们提出的策略可有效用于评估中药的加工状况。

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来源期刊

Talanta 化学-分析化学

CiteScore

12.30

自引率

4.90%

发文量

861

审稿时长

29 days

期刊介绍： Talanta provides a forum for the publication of original research papers, short communications, and critical reviews in all branches of pure and applied analytical chemistry. Papers are evaluated based on established guidelines, including the fundamental nature of the study, scientific novelty, substantial improvement or advantage over existing technology or methods, and demonstrated analytical applicability. Original research papers on fundamental studies, and on novel sensor and instrumentation developments, are encouraged. Novel or improved applications in areas such as clinical and biological chemistry, environmental analysis, geochemistry, materials science and engineering, and analytical platforms for omics development are welcome. Analytical performance of methods should be determined, including interference and matrix effects, and methods should be validated by comparison with a standard method, or analysis of a certified reference material. Simple spiking recoveries may not be sufficient. The developed method should especially comprise information on selectivity, sensitivity, detection limits, accuracy, and reliability. However, applying official validation or robustness studies to a routine method or technique does not necessarily constitute novelty. Proper statistical treatment of the data should be provided. Relevant literature should be cited, including related publications by the authors, and authors should discuss how their proposed methodology compares with previously reported methods.