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.

Automated summary

We introduce the BUDDY software for accurately determining the molecular formulae of unknown chemicals in mass spectrometry data. BUDDY is a bottom-up approach that exhibits superior annotation performance on reference spectra and experimental datasets. Integration of global peak annotation could enhance BUDDY's formula annotations and uncover feature interrelationships.