Neural Spectral Prediction for Structure Elucidation with Tandem Mass Spectrometry
Runzhong Wang, Mrunali Manjrekar, Babak A. Mahjour, Julián Ávila-Pacheco, Joules Provenzano, Erin. E. Reynolds, Magdalena Lederbauer, Eivgeni Mashin, Samuel Goldman, Mingxun Wang, Jing‐Ke Weng, Desirée L. Plata, Clary B. Clish, Connor W. Coley
The paper introduces a deep learning model, ICEBERG, for structural elucidation using tandem mass spectrometry, achieving high accuracy in identifying molecular structures from complex mixtures.
bioRxiv · May 28, 2025 · PreprintBioinformatics