Additional file 7. Top 5 ranks with ChemSpider on the Orbitrap XL Dataset The results were obtained with MetFrag2.2 formula query and the inclusion of references and retention time. Each small dot shows the number of first ranks with a given combination of weights. The larger dots show the best result (463 in the top 5), 90 th percentile (452), median (440), 10 th percentile (385) and worst result (195).