Resolution:
## Figure 3.
Comparison of formula generation algorithms. The HR2 algorithm (A) or the Brute Force algorithm (B) was used to estimate the mass
degeneracy (to within 5 ppm mass accuracy) of representative points in chemical space,
i.e., the number of unique chemical formulae within 5 ppm of a target mass. Brute
force consistently found a higher mass degeneracy in chemical space (i.e., more possible
formulae) than HR2. Additionally, for approximately 5% of the representative points
chosen, HR2 (C) was unable to find any point in chemical space (i.e. recapitulate
the formula corresponding exactly to the seed mass).
Bowen |