Analytical chemistry
HDSE-MS: Tandem Mass Spectrum Prediction for Small Molecules via Hierarchical Distance Structural Encoding.
Zhangqiang Liu, Bingyi Wang, Congcong Yang, Nannan Bai, Weihua Li
Published: 202510.1021/acs.analchem.5c04111
Abstract
Tandem mass spectrometry (MS/MS) is a core technology for small molecule structural elucidation in nontargeted metabolomics. However, the limited coverage of experimental spectral libraries presents a major challenge to MS-based small molecule identi…
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