利用基于 UPLC-HRMS 的非靶向代谢组学对天然芳香植物提取物进行高覆盖表征并发现用于质量控制的分子标记。

IF 3.8 2区 化学 Q1 BIOCHEMICAL RESEARCH METHODS
Analytical and Bioanalytical Chemistry Pub Date : 2024-11-01 Epub Date: 2024-08-21 DOI:10.1007/s00216-024-05478-4
Jinfeng Huo, Wei Zhe, Yipeng Zhang, Qianxu Yang, Zhongda Zeng
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引用次数: 0

摘要

天然芳香植物提取物的化学成分非常复杂,其质量控制(QC)策略和香味机制的进一步发现仍有待进一步研究。本研究综合运用非靶向代谢组学、化学计量学和统计建模的策略和方法来实现这一目标。本研究同时采用了超高效液相色谱-高分辨质谱(UPLC-HRMS)的反相分析和 HILIC 分析技术,以正离子和负离子模式采集数据。综合运用指纹图谱模式分析和质控分析特征分子标记的发现,深入分析了天然芳香植物提取物的质量差异并发现了差异分子。前者利用指纹图谱技术分析其整体异同,后者借助代谢组学、单变量和多变量方法全面发现表征芳香植物提取物化学特征的分子物质。研究结果有望在产品生产、销售和消费中用作分子标记,以实现精确的质量控制,并利用光谱技术识别目标分子,进行潜在的质量监测。本研究以 27 种天然芳香提取物为例,对其化学成分进行了全面分析,并发现了用于质量控制的标记。经过数据整合,共注释了 1178 个分子,发现了 267 个投影中可变重要性(VIP)值大于 1.0 的差异代谢物分子。结果表明,本文提出的方法对高覆盖率分析、质控标记发现和香气机理阐明具有重要意义,在食品、化妆品、药品、烟草等领域具有潜在的应用前景。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

High-coverage characterization and discovery of molecular markers for quality control of natural fragrant plant extracts using UPLC-HRMS-based untargeted metabolomics.

High-coverage characterization and discovery of molecular markers for quality control of natural fragrant plant extracts using UPLC-HRMS-based untargeted metabolomics.

The chemical components of natural fragrant plant extracts are of high complexity, and the strategies for quality control (QC) and further discovery of fragrance mechanisms still need to be further investigated. This study integrated the strategies and methods of untargeted metabolomics and chemometrics and statistical modeling to attain the goal. The techniques of reversed-phase and HILIC analysis of ultra-performance liquid chromatography-high-resolution mass spectrometry (UPLC-HRMS) were simultaneously used to collect data in both positive and negative ion modes. The pattern analysis of fingerprints and discovery of characteristic molecular markers for QC analysis were comprehensively employed to reach in-depth analysis of the quality variation and discovery of differential molecules among natural fragrant plant extracts. The former uses fingerprint technique to analyze their overall similarities and differences, and the latter comprehensively discovers molecular substances characterizing the chemical characteristics of fragrant extracts with the help of metabolomics and univariate and multivariate methods. The findings are expected to be used as the molecular markers in product manufacturing, sales, and consumption to achieve accurate quality control and recognition of targeted molecules for potential quality monitoring using spectroscopy techniques. In this work, 27 natural fragrant extracts were applied as examples, and their chemical components were comprehensively analyzed with discovery of markers for quality control. After data integration, 1178 molecules were annotated, and 267 differential metabolite molecules with the values of variable importance in the projection (VIP) larger than 1.0 were found. The results show that the method proposed in this work is of great significance for high-coverage analysis, QC marker discovery, and aroma mechanism elucidation, which has potential applications in the areas of food, cosmetics, pharmaceuticals, tobacco, and others.

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来源期刊
CiteScore
8.00
自引率
4.70%
发文量
638
审稿时长
2.1 months
期刊介绍: Analytical and Bioanalytical Chemistry’s mission is the rapid publication of excellent and high-impact research articles on fundamental and applied topics of analytical and bioanalytical measurement science. Its scope is broad, and ranges from novel measurement platforms and their characterization to multidisciplinary approaches that effectively address important scientific problems. The Editors encourage submissions presenting innovative analytical research in concept, instrumentation, methods, and/or applications, including: mass spectrometry, spectroscopy, and electroanalysis; advanced separations; analytical strategies in “-omics” and imaging, bioanalysis, and sampling; miniaturized devices, medical diagnostics, sensors; analytical characterization of nano- and biomaterials; chemometrics and advanced data analysis.
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