基于lda分类的姜黄根茎、根茎和非药用成分的综合分析

IF 1.7 3区 化学 Q4 BIOCHEMICAL RESEARCH METHODS
Qing Yang, Jiansang Wulu, Min He, Ming Chen, Zichang Liang, Juan Li, Jing Li, Zhifeng Zhang, Jianguang Zhang
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引用次数: 0

摘要

莪术(Curcumae Rhizoma, Ezhu)和莪术(Curcumae Radix, Yujin)均源自姜科重要植物姜黄(Curcuma kwangsiensis, CK)。它们在中医中有不同的临床应用:根茎主要用于抗肿瘤治疗,而根茎则以抗抑郁和胆道作用而闻名,这两种作用都已被正式列入中国药典。然而,非药用部分,如空气部分和纤维根有时混合在一起,导致临床配方使用混乱。目的采用电感耦合等离子体质谱法(ICP-MS)、超高效液相色谱-四极静电场轨道阱高分辨率质谱法(UPLC-Q Exactive Orbitrap- ms)和气相色谱-质谱法(GC-MS)对黄菊花根茎(RHCK)、根茎(RACK)、根部(APCK)和纤维根(FRCK)等不同部位进行分析。方法采用ICP-MS法测定CK中不同部位的矿质元素。非挥发性代谢物采用UPLC-Q萃取轨道质谱法测定,挥发性代谢物采用气相色谱-质谱法测定。采用主成分分析(PCA)和正交偏最小二乘判别分析(OPLS-DA)模型,对CK不同部位的矿质元素和代谢物进行分类。此外,利用线性判别分析(LDA)对数据进行分析,有效区分不同部位。结果共鉴定出26种矿物元素、738种非挥发性代谢物和87种挥发性代谢物。多因素分析显示,14种矿物元素、390种非挥发性代谢物和42种挥发性代谢物(VIP > 1)是潜在的标志物。LDA模型有效地区分了四种植物部位,分类准确率达到95%。结论本研究结果为准确识别和区分黄芪的药用部位和非药用部位,减少中药配方中的误认,提高临床安全性提供了可行的策略。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Integrative Analysis of Curcuma kwangsiensis Reveals Markers for Distinguishing Rhizome, Radix, and Non-Medicinal Parts via LDA-Based Classification

Introduction

Curcumae Rhizoma (Ezhu) and Curcumae Radix (Yujin) are both derived from Curcuma kwangsiensis (CK), an important species in the Zingiberaceae family. They have different clinical applications in traditional Chinese medicine (TCM): The rhizome is mainly used for antitumor treatments, whereas the radix is known for antidepressant and cholagogic effects, both officially listed in the Chinese Pharmacopoeia. However, non-medicinal parts such as the aerial portions and fibrous roots are sometimes mixed in, leading to confusion in clinical formulation use.

Objective

This study aimed to analyze different parts of CK, including its rhizome (RHCK), radix (RACK), aerial parts (APCK), and fibrous root (FRCK) using inductively coupled plasma mass spectrometry (ICP-MS), ultra-high-performance liquid chromatography-quadrupole-electrostatic field Orbitrap high-resolution mass spectrometry (UPLC-Q Exactive Orbitrap-MS), and gas chromatography–mass spectrometry (GC-MS).

Methodology

These mineral elements of different parts in CK were determined by using (ICP-MS). The nonvolatile metabolites were achieved by UPLC-Q Exactive Orbitrap-MS, and the volatile metabolites were identified by GC-MS. Statistical analysis, including principal component analysis (PCA) and orthogonal partial least-squares discriminate analysis (OPLS-DA) model, was used to classify different parts of CK based on mineral elements and metabolites. Furthermore, linear discriminant analysis (LDA) was utilized to effectively differentiate the different parts by analyzing the data.

Results

In total, 26 mineral elements, 738 nonvolatile metabolites, and 87 volatile metabolites were identified. Multivariate analysis revealed 14 mineral elements, 390 nonvolatile metabolites, and 42 volatile metabolites (VIP > 1) as potential markers. A LDA model effectively distinguished the four plant parts, achieving a classification accuracy of 95%.

Conclusion

These findings offer a practical strategy for accurately identifying and differentiating medicinal from non-medicinal parts of CK, reducing misidentification in TCM formulations and enhancing clinical safety.

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来源期刊
CiteScore
4.10
自引率
5.00%
发文量
219
审稿时长
2.6 months
期刊介绍: Rapid Communications in Mass Spectrometry is a journal whose aim is the rapid publication of original research results and ideas on all aspects of the science of gas-phase ions; it covers all the associated scientific disciplines. There is no formal limit on paper length ("rapid" is not synonymous with "brief"), but papers should be of a length that is commensurate with the importance and complexity of the results being reported. Contributions may be theoretical or practical in nature; they may deal with methods, techniques and applications, or with the interpretation of results; they may cover any area in science that depends directly on measurements made upon gaseous ions or that is associated with such measurements.
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