Table 4.
Comparison of CFM-ID 3.0, CFM-ID 2.0, and MS-FINDER scoring functions upon identification of 185 compounds from 208 ESI-MS/MS spectra. Reported are the total number of challenges in which the corresponding implementation of the scoring function ranked the query compound in the top 1, top 3, and top 10. The average and median ranks for the query compound are also reported. A chemical classification is assessed as correct if the predicted category matches a category originally assigned by ClassyFire. N/A, not applicable; * performance when applied over the expanded spectral library database including the 208 experimental ESI-MS/MS from the CASMI 2016 contest (category 3).
| Version | # Top 1 | # Top 3 | # Top 10 | Average Rank | Median Rank | # Correct Classifications |
|---|---|---|---|---|---|---|
| CFM-ID 3.0 | 149 | 194 | 204 | 1.8 | 1 | 168 |
| CFM-ID 2.0-2019 | 123 | 171 | 201 | 2.4 | 1 | N/A |
| CFM-ID 2.0-2016 | 120 | 160 | 182 | 13.64 | 1 | N/A |
| MS-FINDER | 146 | 162 | 174 | 6.4 | 1 | N/A |
| CFM-ID 3.0 * | 208 | 208 | 208 | 1 | 1 | N/A |
| CFM-ID 2.0-2019 * | 208 | 208 | 208 | 1 | 1 | N/A |