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Table 4 Results summary for additional Category 3 entries

From: Critical Assessment of Small Molecule Identification 2016: automated methods

  Allen Kind Ruttkies
  CFM orig +DB CFMretrain+DB MS-FINDER+MD MetFrag+RT+Refs* MetFrag+CFM+RT+Refs* MetFrag+CFM+RT+Refs+MoNA*
Top 1 117 120 146 162 163 155
Top 3 159 160 162 183 180 182
Top 10 182 182 174 191 199 194
Mean rank 14 13.62 6.4 7.04 5.39 4.25
Median rank 1 1 1 1 1 1
Mean RRP 0.969 0.971 0.904 0.987 0.989 0.990
Median RRP 1 1 1 1 1 1
Gold 124 128 148 168 174 167
Formula 1 3798 3861 4011 4469 4509 4437
Medal score 687 700 766 855 856 840
Q_10 1 1 1 1 1 1
Q_25 1 1 1 1 1 1
Q_50 1 1 1 1 1 1
Q_75 3 3 2 1 1 2
Q_90 13.7 14.0 15.0 5.0 5.0 4.3
  1. The column header of entries used in Table 2 are given in italics. The best value per statistic is marked in bold. * Indicates internal and post-competition submissions. Q_X indicates Xth quantile