Fig. 6

Green shading: Ranking performance of PubChemLite (14 Jan. 2020) in MetFrag using annotation score alone (no MS/MS information) with the Agrochemicals set from 14 Jan. 2020. Top: full PubChem (live query, 22 Jan. 2020 with 102,404,298 compounds). Second: PubChemLite tier1 with literature and patent scores and third: with the addition of the AgroChemScore (number of subcategories of agrochemical information available). The AgroChemScore is not (yet) available for the full database. Note: missing agrochemical entries are due to the presence of metals in some agrochemicals, which are excluded from MetFrag results (see "Methods" for rules applied to create PubChemLite). Bottom in blue shading: Ranking performance of PubChemLite (12 Jun. 2020) in MetFrag using topic-specific annotation score plus MS/MS information on the subsets of the benchmarking containing agrochemical annotation information. The script and associated data files to reproduce this plot are available on the ECI GitLab pages [41, 42]. Figure template from [43]