Fig. 2.

Top 1 ranks with ChemSpider on the Orbitrap XL Dataset. The results were obtained with MetFrag formula query and the inclusion of references and retention time. The reference score was calculated with the ChemSpider reference count (CRC). The larger dots show the best result (420), 75th percentile (399), median (388), 25th percentile (311) and worst result (104). The weights for the best result were ${\mathit{\omega }}_{\mathrm{Frag}}=0.49,{\mathit{\omega }}_{\mathrm{RT}}=0.19$ and ${\mathit{\omega }}_{\mathrm{Refs}}=0.32$