Table 5.

Comparative evaluation between SIRIUS and Spec2Mol, based on structural similarity between the recommended structures and the reference structure, on the subset of the test set where SIRIUS failed to identify an exact match.

Method		Fngpcosine	MCSratio	${\mathrm{MCS}}_{\tan }$	MCScoef
SIRIUS	Max	0.49	0.65	0.54	0.66
	Avg	0.33	0.49	0.35	0.49
Spec2Mol	Max	0.49	0.66	0.53	0.69
	Avg	0.34	0.50	0.36	0.53