Table 5.

Best Top 1 rank results on three additional datasets using PubChem formula queries including in silico fragmentation, RT and reference information as shown, with the given ${\mathit{\omega }}_i$

Dataset	MetFrag2.2
	UFZ (n = 225)	EQex (n = 289)	EQexPlus (n = 310)
${\mathit{\omega }}_{\mathrm{Frag}}$ ($S_{C_{\mathrm{Frag}}}$)	0.40	0.38	0.61
${\mathit{\omega }}_{\mathrm{RT}}$ ($S_{C_{\mathrm{RT}}}$)	0.23	0.27	0.11
${\mathit{\omega }}_{\mathrm{Refs}}$ ($S_{C_{\mathrm{Refs}}}$)	0.37	0.35	0.28
Median rank	1	1	1
Mean rank	58.0	14.6	46.2
Mean RRP	0.972	0.981	0.976
Top 1 ranks	165 (73 %)	236 (82 %)	196 (63 %)
Top 5 ranks	188	261	233
Top 10 ranks	191	268	247

Retention time score calculation was performed using the XLOGP3 values of PubChem. ${\mathit{\omega }}_{\mathrm{Refs}}·S_{C_{\mathrm{Refs}}}={\mathit{\omega }}_{\mathrm{Refs}}·S_{C_{\mathrm{PNP}+\mathrm{PPC}}}$. See text for explanations