Table 1.
Results for the training data of the CASMI 2016 contest
| # | Tools | Top hits | Top 5 | Top 10 | Top 20 |
|---|---|---|---|---|---|
| 1 | MetFrag + CFM-ID + DB + MS/MS Voting/consensus | 290 | 304 | 305 | 306 |
| 2 | CFM-ID + ID_sorted + MAGMa(+) + DB + MS/MS Voting/consensus | 289 | 304 | 306 | 308 |
| 3 | MetFrag + ID_sorted + DB + MS/MS Voting/consensus | 288 | 305 | 306 | 308 |
| 4 | MetFrag + DB + MS/MS | 288 | 305 | 305 | 307 |
| 5 | MAGMa(+) + ID_sorted + DB + MS/MS Voting/consensus | 288 | 304 | 307 | 309 |
| 6 | CFM-ID + ID_sorted + MAGMa(+) + MetFrag + DB + MS/MS Voting/consensus | 288 | 304 | 305 | 308 |
| 7 | MetFrag + CFM-ID + MAGMa(+) + DB + MS/MS Voting/consensus | 288 | 304 | 305 | 307 |
| 8 | CFM-ID + MAGMa(+) + DB + MS/MS Voting/consensus | 288 | 303 | 306 | 307 |
| 9 | MetFrag + MAGMa(+) + DB + MS/MS Voting/consensus | 288 | 303 | 305 | 307 |
| 10 | CFM-ID + ID_sorted + DB + MS/MS Voting/consensus | 287 | 304 | 306 | 308 |
| 11 | CFM-ID + DB + MS/MS | 287 | 304 | 304 | 306 |
| 12 | ID-sorted + DB + MS/MS | 286 | 306 | 306 | 308 |
| 13 | MetFrag + MS-FINDER + DB + MS/MS Voting/consensus | 286 | 302 | 305 | 307 |
| 14 | MS-FINDER + CFM-ID + DB + MS/MS Voting/consensus | 286 | 301 | 304 | 305 |
| 15 | MAGMa(+) + DB + MS/MS | 286 | 301 | 302 | 303 |
| 16 | MetFrag + MS-FINDER + CFM-ID + DB + MS/MS Voting/consensus | 285 | 303 | 305 | 307 |
| 17 | MS-FINDER + ID_sorted + DB + MS/MS Voting/consensus | 285 | 302 | 306 | 307 |
| 18 | MetFrag + MS-FINDER + CFM-ID + MAGMa(+) + DB + MS/MS Voting/consensus | 285 | 302 | 305 | 307 |
| 19 | MS-FINDER + DB + MS/MS | 285 | 300 | 302 | 303 |
| 20 | CFM-ID + ID_sorted + MAGMa(+) + MetFrag + MS-FINDER + DB + MS/MS Voting/consensus | 284 | 303 | 306 | 307 |
| 21 | MetFrag + MS-FINDER + MAGMa(+) + DB + MS/MS Voting/consensus | 284 | 302 | 306 | 306 |
| 22 | MS-FINDER + MAGMa(+) + DB + MS/MS Voting/consensus | 284 | 301 | 305 | 306 |
| 23 | MS-FINDER + CFM-ID + MAGMa(+) + DB + MS/MS Voting/consensus | 283 | 302 | 305 | 305 |
| 24 | MetFrag + CFM-ID + DB Voting/consensus | 243 | 291 | 296 | 304 |
| 25 | MetFrag + MS-FINDER + CFM-ID + DB Voting/consensus | 242 | 289 | 298 | 301 |
| 26 | MetFrag + CFM-ID + MAGMa(+) + DB Voting/consensus | 240 | 290 | 297 | 304 |
| 27 | MS-FINDER + DB | 239 | 284 | 294 | 296 |
| 28 | MetFrag + DB | 238 | 290 | 296 | 301 |
| 29 | MS-FINDER + CFM-ID + DB Voting/consensus | 238 | 287 | 297 | 298 |
| 30 | MS-FINDER + CFM-ID + MAGMa(+) + DB Voting/consensus | 237 | 288 | 298 | 300 |
| 31 | CFM-ID + MAGMa(+) + DB Voting/consensus | 236 | 289 | 298 | 303 |
| 32 | MetFrag + MS-FINDER + DB Voting/consensus | 236 | 289 | 297 | 300 |
| 33 | MetFrag + MS-FINDER + MAGMa(+) + DB Voting/consensus | 236 | 288 | 298 | 300 |
| 34 | MAGMa(+) + DB | 236 | 287 | 294 | 299 |
| 35 | CFM-ID + DB | 236 | 286 | 295 | 302 |
| 36 | MetFrag + MAGMa(+) + DB Voting/consensus | 235 | 290 | 298 | 301 |
| 37 | MS-FINDER + MAGMa(+) + DB Voting/consensus | 235 | 288 | 298 | 299 |
| 38 | ID-sorted + DB | 227 | 291 | 301 | 303 |
| 39 | Randomize + DB + MS/MS | 195 | 273 | 289 | 305 |
| 40 | Randomize + DB | 193 | 268 | 283 | 298 |
| 41 | ID-sorted | 143 | 249 | 267 | 270 |
| 42 | MetFrag + CFM-ID in silico Voting/consensus | 69 | 155 | 194 | 230 |
| 43 | MetFrag + CFM-ID + MAGMa(+) in silico Voting/consensus | 62 | 154 | 187 | 228 |
| 44 | MetFrag + MS-FINDER + CFM-ID + MAGMa(+) in silico Voting/consensus | 62 | 145 | 180 | 228 |
| 45 | MetFrag + MS-FINDER + CFM-ID in silico Voting/consensus | 58 | 145 | 179 | 221 |
| 46 | MS-FINDER + CFM-ID + MAGMa(+) in silico Voting/consensus | 58 | 133 | 170 | 213 |
| 47 | CFM-ID + MAGMa(+) in silico Voting/consensus | 55 | 134 | 179 | 221 |
| 48 | MetFrag in silico only | 52 | 134 | 171 | 210 |
| 49 | MetFrag + MAGMa(+) in silico Voting/consensus | 52 | 133 | 171 | 210 |
| 50 | MAGMa + in silico only | 50 | 121 | 151 | 189 |
| 51 | MS-FINDER + CFM-ID in silico Voting/consensus | 50 | 111 | 141 | 188 |
| 52 | MetFrag + MS-FINDER + MAGMa(+) in silico Voting/consensus | 49 | 128 | 153 | 210 |
| 53 | CFM-ID in silico only | 48 | 124 | 170 | 209 |
| 54 | MS-FINDER + MAGMa(+) in silico Voting/consensus | 44 | 105 | 135 | 183 |
| 55 | MetFrag + MS-FINDER in silico Voting/consensus | 43 | 120 | 143 | 178 |
| 56 | MS-FINDER in silico only | 32 | 86 | 117 | 145 |
| 57 | Randomize | 4 | 13 | 27 | 46 |
‘MetFragCL, CFM-ID, MAGMa+ and MS-FINDER’ designate results obtained by the in silico fragmentation software tools. ‘DB’ designates priority ranking by presence in chemical and biochemical databases. ‘MS/MS’ designates presence in MS/MS libraries based on >400 dot-product similarity. 312 MS/MS spectra of the CASMI 2016 training data were used