KadsuraChem: A Machine Learning-Powered LC-MS Database for Phytochemicals and Its Role in Compound Identification of .

Journal: Journal of agricultural and food chemistry
Published Date: Jul 30, 2025

Abstract

plants, rich in bioactive dibenzocyclooctadienes and triterpenoids, are widely used in traditional medicine and the food industry. Previous LC-MS research identified only 25 dibenzocyclooctadienes from , with issues including isomer confusion and false positives. To overcome these hurdles, this study developed machine learning models based on 161 previously isolated dibenzocyclooctadienes and triterpenoids from to predict the retention times (RT) and fragmentation patterns of reference-standard-lacking compounds from or Schisandraceae. The KadsuraChem LC-MS database was constructed by integrating RT, fragmentation patterns, MS2 spectra, and chemical information on these constituents using mzVault and MassLists, which effectively minimized false positives and facilitated isomer differentiation, significantly improving the accuracy and efficiency of identification. Additionally, roots and fruits were found to contain higher levels of lignans and triterpenoids than the stems and leaves, laying a solid foundation for further research and utilization of .

Authors

  • Hanwen Yuan
    Bioengineering Department, University of Louisville.
  • Wei Su
    Department of Science and Technology, Hebei Agricultural University, Huanghua, China.
  • Mengyun Wang
    Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK.
  • Shi-Qi Liu
  • Huanghe Yu
    TCM and Ethnomedicine Innovation & Development International Laboratory, School of Pharmacy, Hunan University of Chinese Medicine, Changsha 410208, China.
  • Bin Li
    Department of Magnetic Resonance Imaging (MRI), Beijing Shijitan Hospital, Capital Medical University, Beijing, China.
  • Yupei Yang
    TCM and Ethnomedicine Innovation & Development International Laboratory, School of Pharmacy, Hunan University of Chinese Medicine, Changsha 410208, China.
  • Wei Wang
    State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Macau 999078, China.

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