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Accurate determination of molecular formulae using tandem mass spectrometry

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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Fig. 1: The bottom-up molecular formula annotation workflow.


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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 (2023).

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Accurate determination of molecular formulae using tandem mass spectrometry. Nat Methods 20, 799–800 (2023).

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