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

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