Table 1.
Average rankings of test compounds (n = 35 bins).
| MEDIAN | AVERAGE | STD | |
|---|---|---|---|
| Old Bins | |||
|
| |||
| No of compounds after pre filters | 253 | ||
| No of compounds after RI filter | 195 | ||
| No of compounds after RI and ECOM50 filters | 180 | ||
| MassFrontier rank after pre filters (22% prec spectra) | 6 | 19 | 36 |
| MassFrontier rank after RI and ECOM50 filters (22% prec spectra) |
5 | 13 | 21 |
| MetFrag peaks rank after RI and ECOM50 filters (22% prec spectra) |
6 | 18 | 23 |
| MetFrag score rank after RI and ECOM50 filters (22% prec spectra) |
6 | 17 | 31 |
| MetFrag peaks rank after RI and ECOM50 filters (composite spectra) |
7 | 18 | 32.1 |
| MetFrag score rank after RI and ECOM50 filters (composite spectra) |
5 | 15 | 28.6 |
| MetFrag score rank after RI and ECOM50 filters (intensity corrected composite spectra) |
4 | 12 | 15.9 |
|
| |||
| New Bins | |||
|
| |||
| No of compounds after pre filters | 1635 | ||
| No of compounds after RI filter | 1296 | ||
| No of compounds after RI and ECOM50 filters | 1184 | ||
| MetFrag peaks rank after pre filters (22% prec spectra) |
28.5 | 142 | 228 |
| MetFrag peaks rank after RI and ECOM50 filters (22% prec spectra) |
22 | 102 | 157 |
| MetFrag score rank after RI and ECOM50 filters (intensity corrected composite spectra) |
18 | 56 | 91 |
Table 1 summarizes data in Table S6 and S7 of supplementary information. An overview of the effect of different fragmentation algorithms, CID spectra and bin sizes on rankings is given.