RT-Transformer: retention time prediction for metabolite annotation to assist in metabolite identification.

Journal: Bioinformatics (Oxford, England)
Published Date: Mar 4, 2024

Abstract

MOTIVATION: Liquid chromatography retention times prediction can assist in metabolite identification, which is a critical task and challenge in nontargeted metabolomics. However, different chromatographic conditions may result in different retention times for the same metabolite. Current retention time prediction methods lack sufficient scalability to transfer from one specific chromatographic method to another.

Authors

  • Jun Xue
    Department of Echocardiography, China Meitan General Hospital, Beijing, China.
  • Bingyi Wang
    School of Basic Medical Sciences, Lanzhou University, Lanzhou, China.
  • Hongchao Ji
    College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, PR China.
  • Weihua Li
    State Key Laboratory of Molecular Engineering of Polymers, Key Laboratory of Computational Physical Sciences, Department of Macromolecular Science, Fudan University, Shanghai 200438, China.

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