. Author manuscript; available in PMC: 2022 May 3.

Published in final edited form as: Anal Chem. 2021 Aug 17;93(34):11692–11700. doi: 10.1021/acs.analchem.1c01465

Table 1.

Spectrum prediction results for the Metlin 2015 [M+H]⁺ and [M-H]⁻.

		Dice	Dot Prod	Recall	Precision		Dice	Dot Prod	Recall	Precision
CFM-ID 2.0/3.0 [M+H]⁺	Overall	0.30	0.30	0.44	0.26	CFM-ID 2.0/3.0 [M-H]⁻	0.23	0.29	0.27	0.29
	10 eV	0.37	0.53	0.53	0.34		0.31	0.55	0.31	0.40
	20 eV	0.29	0.27	0.44	0.26		0.20	0.18	0.24	0.23
	40 eV	0.22	0.12	0.36	0.19		0.20	0.14	0.25	0.24
CFM-ID 4.0 [M+H]⁺	Overall	0.37	0.38	0.37	0.50	CFM-ID 4.0 [M-H]⁻	0.25	0.35	0.23	0.48
	10 eV	0.46	0.60	0.42	0.71		0.30	0.58	0.24	0.70
	20 eV	0.35	0.35	0.37	0.46		0.26	0.33	0.24	0.47
	40 eV	0.29	0.20	0.33	0.32		0.19	0.13	0.21	0.29