Skip to main content

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