We highlight the BUDDY software, which was developed to accurately determine the molecular formulae of unknown chemicals in mass spectrometry data. BUDDY is a bottom-up approach that shows superior annotation performance on reference spectra and experimental datasets. Incorporation of global peak annotation could enable BUDDY to refine formula annotations and reveal feature interrelationships.
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This is a summary of: Xing, S., Shen, S., Xu, B., Li, X. & Huan, T. BUDDY: molecular formula discovery via bottom-up MS/MS interrogation. Nat. Methods https://doi.org/10.1038/s41592-023-01850-x (2023).
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Accurate determination of molecular formulae using tandem mass spectrometry. Nat Methods 20, 799–800 (2023). https://doi.org/10.1038/s41592-023-01851-w