Table 1 Performance comparison of SIRIUS 3 with MOLGEN-MS/MS using 60 compounds from [49], uncalibrated spectra
MOLGEN-MS/MS | SIRIUS2-DP | SIRIUS 3 | ||||||
|---|---|---|---|---|---|---|---|---|
With isotopes | With isotopes | Without isotopes | With isotopes | |||||
10 ppm | 5 ppm | 10 ppm | 5 ppm | 10 ppm | 5 ppm | 10 ppm | 5 ppm | |
Top 1 | 36 | 34 | 34 | 35 | 49 | 45 | 55 | 56 |
Top 2 | 44 | 47 | 50 | 46 | 51 | 51 | 58 | 58 |
Top 5 | 54 | 55 | 52 | 48 | 58 | 60 | 60 | 60 |
Average rank | 2.55 | 2.30 | 1.57 | 1.63 | 1.58 | 1.5 | 1.17 | 1.15 |
Worst rank | 23 | 20 | 11 | 15 | 10 | 5 | 5 | 5 |