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Table 5 Best Top 1 rank results on three additional datasets using PubChem formula queries including in silico fragmentation, RT and reference information as shown, with the given \(\omega _i\)

From: MetFrag relaunched: incorporating strategies beyond in silico fragmentation

Dataset MetFrag2.2
UFZ (n = 225) EQex (n = 289) EQexPlus (n = 310)
\(\omega _{{\mathrm{Frag}}}\) (\(S_{C_{{\mathrm{Frag}}}}\)) 0.40 0.38 0.61
\(\omega _{{\mathrm{RT}}}\) (\(S_{C_{{\mathrm{RT}}}}\)) 0.23 0.27 0.11
\(\omega _{{\mathrm{Refs}}}\) (\(S_{C_{{\mathrm{Refs}}}}\)) 0.37 0.35 0.28
Median rank 1 1 1
Mean rank 58.0 14.6 46.2
Mean RRP 0.972 0.981 0.976
Top 1 ranks 165 (73 %) 236 (82 %) 196 (63 %)
Top 5 ranks 188 261 233
Top 10 ranks 191 268 247
  1. Retention time score calculation was performed using the XLOGP3 values of PubChem. \(\omega _{{\mathrm{Refs}}} \cdot S_{C_{{\mathrm{Refs}}}} = \omega _{{\mathrm{Refs}}} \cdot S_{C_{{\mathrm{PNP + PPC}}}}\). See text for explanations