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<p>Galangae Fructus has been extensively used for both medicinal and culinary purposes in China for many years. Despite its long history of use, there is a difference between the ancient records and Chinese Pharmacopoeia (2020 edition) regarding whether the peel should be removed before use. This study aimed to investigate the differential metabolites among different parts of Galangae Fructus. We employed ultra-high-pressure liquid chromatography combined with quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS/MS) for non-targeted metabolomics analysis, effectively uncovering metabolic variations. The recently developed MS-CleanR tool was utilized to improve both the efficiency and accuracy of data processing. The result of multivariate statistical analysis revealed significant differences among the three parts of Galangae Fructus. Then, 77 differential metabolites were screened and characterized, including phenylpropanoids, phenolic acids and derivatives, flavonoids, terpenoids, steroids, lipids, and other compounds. Notably, the most substantial differences in both quantity and relative content were observed between the peel and seed, while the peel and aril exhibited minimal variation. The peel of Galangae Fructus was particularly abundant in phenolic acids and flavonoids, whereas the seed was rich in terpenoids. This study established a non-targeted metabolomics computer-aided screening strategy based on MS-CleanR for investigating differential metabolites for metabolomics analysis. It provided valuable insights into the chemical characterization of Galangae Fructus, aiding in optimizing its use in modern applications.</p>

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Untargeted metabolomics analysis of different parts of Galangae Fructus with the combination of multiple MS platforms workflow

  • 期刊论文

  • 发表日期：

    2025年12月20日

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  • Haihuan Wei,
  • Shuna Jin,
  • Bixuan Chen,
  • Hanhan Luo,
  • Zhaoxiang Zeng,
  • Sha Wei,
  • Huiwen Yao,
  • Cheng Chen

摘要

Galangae Fructus has been extensively used for both medicinal and culinary purposes in China for many years. Despite its long history of use, there is a difference between the ancient records and Chinese Pharmacopoeia (2020 edition) regarding whether the peel should be removed before use. This study aimed to investigate the differential metabolites among different parts of Galangae Fructus. We employed ultra-high-pressure liquid chromatography combined with quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS/MS) for non-targeted metabolomics analysis, effectively uncovering metabolic variations. The recently developed MS-CleanR tool was utilized to improve both the efficiency and accuracy of data processing. The result of multivariate statistical analysis revealed significant differences among the three parts of Galangae Fructus. Then, 77 differential metabolites were screened and characterized, including phenylpropanoids, phenolic acids and derivatives, flavonoids, terpenoids, steroids, lipids, and other compounds. Notably, the most substantial differences in both quantity and relative content were observed between the peel and seed, while the peel and aril exhibited minimal variation. The peel of Galangae Fructus was particularly abundant in phenolic acids and flavonoids, whereas the seed was rich in terpenoids. This study established a non-targeted metabolomics computer-aided screening strategy based on MS-CleanR for investigating differential metabolites for metabolomics analysis. It provided valuable insights into the chemical characterization of Galangae Fructus, aiding in optimizing its use in modern applications.