The complexity of mass spectra and the disconnect between spectral and structural similarities hinder accurate structure elucidation. Here, the authors employ a novel framework using modified atomic environments and a Transformer model to enhance candidate structure ranking, achieving significant precision and recall improvements, thereby refining spectra matching and interpretation in EI-MS data analysis.
- Islambek Ashyrmamatov
- Umit V. Ucak
- Juyong Lee
