Additional file 8. Top 10 ranks with PubChem (XlogP3) on the Orbitrap XL Dataset The results were obtained with MetFrag2.2 formula query and the inclusion of patents, references and retention time. Each small dot shows the number of first ranks with a given combination of weights. Each small dot shows the number of first ranks with a given combination of weights. The larger dots show the best result (422 in the top 10), 90 th percentile (406), median (391), 10 th percentile (351) and worst result (187).