Table 3.
Predictive Fragmenter Performance with FT Filtering Using Candidate Sets Acquired from PubChem and HMDBa
| fragmenter | database | without FT filter |
with FT filter |
||
|---|---|---|---|---|---|
| average ranking | S.D.b | average ranking | S.D.b | ||
|
| |||||
| CSI:FingerId | PubChem | 13.9 | 71.6 | ||
| CSI:FingerId | HMDB | 1.6 | 1.1 | ||
| CFM-ID | PubChemc | 149.2 | 282.1 | 126.0 | 256.3 |
| CFM-ID | HMDB | 1.3 | 0.8 | 1.3 | 0.8 |
| MetFrag | PubChemc | 345.2 | 677.3 | 217.9 | 594.9 |
| MetFrag | HMDB | 1.6 | 1.1 | 1.6 | 1.1 |
| Mass Frontier | PubChemc | 403.1 | 929.7 | 350.9 | 832.8 |
| Mass Frontier | HMDB | 1.3 | 0.8 | 1.3 | 0.7 |
a
n = 78 compounds.
b
Standard deviation.
c
With FT filter significantly different from without FT filter at p < 0.05.