Table 4 Results (Top 1, 5 and 10 ranks) using PubChem formula queries on three additional datasets
From: MetFrag relaunched: incorporating strategies beyond in silico fragmentation
Weight term | Score Term | Weights | ||||||
|---|---|---|---|---|---|---|---|---|
\(\omega _{{\mathrm{Frag}}}\) | \(S_{C_{{\mathrm{Frag}}}}\) | 1 | 1 | 1 | 0 | 1 | 0 | 0 |
\(\omega _{{\mathrm{RTs}}}\) | \(S_{C_{{\mathrm{RT}}}}\) | 1 | 1 | 0 | 1 | 0 | 1 | 0 |
\(\omega _{{\mathrm{Refs}}}\) | \(S_{C_{{\mathrm{Refs}}}}\) | 1 | 0 | 1 | 1 | 0 | 0 | 1 |
Dataset | Metric | Ranks | ||||||
|---|---|---|---|---|---|---|---|---|
UF (n = 225) | Top 1 ranks | 164 (73 %) | 9 | 163 | 159 | 3 | 2 | 157 |
UF (n = 225) | Top 5 ranks | 186 (83 %) | 48 | 189 | 189 | 36 | 13 | 199 |
UF (n = 225) | Top 10 ranks | 191 (53 %) | 77 | 196 | 192 | 61 | 25 | 204 |
EQex (n = 289) | Top 1 ranks | 235 (81 %) | 33 | 232 | 230 | 26 | 11 | 223 |
EQex (n = 289) | Top 5 ranks | 263 (91 %) | 87 | 260 | 258 | 88 | 38 | 276 |
EQex (n = 289) | Top 10 ranks | 270 (93 %) | 132 | 269 | 263 | 139 | 55 | 280 |
EQexPlus (n = 310) | Top 1 ranks | 190 (61 %) | 32 | 183 | 182 | 21 | 8 | 181 |
EQexPlus (n = 310) | Top 5 ranks | 238 (77 %) | 84 | 246 | 238 | 83 | 28 | 243 |
EQexPlus (n = 310) | Top 10 ranks | 254 (82 %) | 115 | 258 | 247 | 121 | 37 | 256 |