Extended Data Fig. 6: Method evaluation on novel compounds discovered in references.
From: BUDDY: molecular formula discovery via bottom-up MS/MS interrogation
Bottom-up MS/MS interrogation was evaluated using the MS/MS spectra of five novel compounds, three of which were confirmed in NMR experiments. The correct formulae were ranked first in all cases, with the estimated FDR ranging from 0.6 to 16.3%.
