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. Author manuscript; available in PMC: 2021 Aug 20.
Published in final edited form as: Anal Chem. 2018 Oct 24;90(21):12752–12760. doi: 10.1021/acs.analchem.8b03118

Table 1.

Average Predictive Fragmenter Performance with and without RI Filtering Using Candidate Sets Acquired from PubChem and HMDB Databasesa

fragmenter database without RI filter
 with RI filter
average ranking S.D.b average ranking S.D.b
CSI:FingerID PubChem 18.6 93.5 13.9 71.6
CSI:FingerID HMDB 1.2 0.7 1.2 0.6
CFM-ID PubChemc 149.2 282.1 87.3 205.7
CFM-ID HMDB 1.3 0.8 1.2 0.6
MetFrag PubChemc 345.2 677.3 182.6 453.7
MetFrag HMDB 1.6 1.1 1.4 0.8
Mass Frontier PubChemc 403.1 929.7 219.5 563.3
Mass Frontier HMDB 1.3 0.8 1.2 0.6
a

Numbers indicate average ranking using 78 “unknown” compounds (i.e., n = 78 replicate rankings) for each predictive fragmenter and each database.

b

Standard deviation.

c

With RI filter significantly different from without RI filter at p < 0.05.