Extended Data Fig. 6: Novel molecular formulas.
From: Database-independent molecular formula annotation using Gibbs sampling through ZODIAC
All molecular formulas are absent from the largest molecular structure databases PubChem and ChemSpider. Only molecular formula annotations with a minimum ZODIAC score of 0.98 are reported such that at least 95% of the MS/MS spectrum intensity is being explained by the SIRIUS fragmentation tree, and at least one molecular formula of the compound is connected to 5 or more compounds. There may be more than one hypothetical compound in an LC-MS run being annotated with one molecular formula, potentially corresponding to different isomers. For such cases, ‘#comp.’ is the number of hypothetical compounds being annotated with the given molecular formula, and ‘max score’ is the maximum ZODIAC score among these annotations. The corresponding compounds are given in Supplementary Table 5. For 90.00% of the compounds, SIRIUS top-ranks the same molecular formula.
