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Fig. 1 | Journal of Cheminformatics

Fig. 1

From: MetFrag relaunched: incorporating strategies beyond in silico fragmentation

Fig. 1

Top 1 ranks with PubChem (XlogP3) 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 number of patents (PNP) and PubMed references (PPC). The larger dots show the best result (336 number 1 ranks), 75th percentile (320), median (312), 25th percentile (249) and worst result (61). For the best result, the weights were \(\omega _{{\mathrm{Frag}}} = 0.50, \omega _{{\mathrm{RT}}} = 0.16\) and \(\omega _{{\mathrm{Refs}}} = 0.34\)

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