Article

Neural Spectral Prediction for Structure Elucidation with Tandem Mass Spectrometry

2025-06-01

Abstract excerpt

Structural elucidation using untargeted tandem mass spectrometry (MS/MS) has played a critical role in advancing scientific discovery [1, 2]. However, differentiating molecular fragmentation patterns between isobaric structures remains a prominent challenge in metabolomics [3–10], drug discovery [11–13], and reaction screening [14–17], presenting a significant barrier to the cost-effective and rapid identification...

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Literature Corpus work: 0ad92519-db00-5283-9194-023fbd1c344d
DOI: 10.1101/2025.05.28.656653

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