Quantum Chemistry Calculation-Assisted Large-Scale Collision Cross Section Prediction Empowers Derivatization-Enhanced Multidimensional Metabolomics.

Journal: Angewandte Chemie (International ed. in English)
Published Date: Jul 29, 2025

Abstract

Derivatization-enhanced multidimensional metabolomics combined with ion mobility mass spectrometry will greatly improve the accuracy and coverage of metabolic analysis. However, accurate prediction of the large-scale collision cross section (CCS) of derivatized metabolites without relying on standards and the establishment of multidimensional analytical methods faces great challenges. Here, we propose quantum chemistry calculation-assisted machine learning strategies applicable to the accurate prediction of the CCS of derivatized sterols, develop C═C bond-targeted N-Me derivatization methods for unsaturated sterols, and create a large-scale, 4D information database of derivatized sterol lipids (n = 4891) by combining retention time and fragment ion prediction. Furthermore, a high-coverage unsaturated sterolomics at the isomer level was established on this basis, which quantitatively revealed the tissue-specific distribution patterns of over 100 sterol lipids. This study provides a key foundation for derivatization-enhanced metabolomics and provides important techniques and information for metabolic and functional studies of sterols.

Authors

  • Jian Sun
    Department Of Computer Science, University of Denver, 2155 E Wesley Ave, Denver, Colorado, 80210, United States of America.
  • Junmeng Luo
    The Institute for Advanced Studies, Wuhan University, Wuhan, 430072, China.
  • Ming Gao
    State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China.
  • Fang Wang
    Key Laboratory of Intelligent Computing and Information Processing of Ministry of Education and Hunan Key Laboratory for Computation and Simulation in Science and Engineering, Xiangtan University, Xiangtan, China.
  • Wenjing Nie
    The Institute for Advanced Studies, Wuhan University, Wuhan, Hubei 430072, China.
  • Moran Chen
    The Institute for Advanced Studies, Wuhan University, Wuhan, Hubei 430072, China.
  • Suming Chen
    Department of Biomechatronics Engineering, National Taiwan University, Taipei, Taiwan.

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