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Table 1 Performance comparison of SIRIUS 3 with MOLGEN-MS/MS using 60 compounds from [49], uncalibrated spectra

From: Fragmentation trees reloaded

  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
  1. All tools are run with mass accuracy parameter 5 and 10 ppm. Best entries in italics. Results for MOLGEN-MS/MS and SIRIUS2-DP taken from [49]. In that evaluation, SIRIUS2-DP crashed 7/5 times for 10/5 ppm mass accuracy, and did not consider the correct molecular formula of the compound for 0/6 compounds