Fig. 1

Number of molecular formulas that match the mass of some precursor peak in the Agilent and GNPS dataset, using the maximum of 10 ppm and 2 mDa as allowed mass deviation. Note the logarithmic scale of the y-axis. SIRIUS 3 restricts the set of candidate molecular formulas solely by the non-negative ring double bond equivalent (RDBE) rule (green), see (3). More restrictive filtering such as the Seven Golden Rules [20] (orange) further reduce the number of molecular formulas to be considered; nevertheless, multiple explanations remain for most precursor ions. We find that 1.6 % of the compounds in our datasets violate the Seven Golden Rules. We also report the number of molecular formulas found in PubChem for the above mentioned mass accuracy