Extended Data Fig. 1: Statistics on compounds with annotated ground truth molecular formulas. | Nature Machine Intelligence

Extended Data Fig. 1: Statistics on compounds with annotated ground truth molecular formulas.

From: Database-independent molecular formula annotation using Gibbs sampling through ZODIAC

Extended Data Fig. 1

Given is the number of total compounds, the number of compounds with a ground truth molecular formula and the number which are in the top 50 of SIRIUS-ranked candidates. The median m/z and 25 and 75 percentile considers only candidates in the top 50. We report the maximum absolute value of all relative mass errors in a dataset. Finally, sample standard deviations (STD) of relative mass errors are computed assuming a mean mass error of zero.

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