Table 2 PubChem and ChemSpider results (number of pessimistic top 1 ranks) for 473 Eawag Orbitrap spectra
From: MetFrag relaunched: incorporating strategies beyond in silico fragmentation
Weight term | Score term | Weights | ||||||
|---|---|---|---|---|---|---|---|---|
\(\omega _{{\mathrm{Frag}}}\) | \(S_{C_{{\mathrm{Frag}}}}\) | 1 | 1 | 1 | 0 | 1 | 0 | 0 |
\(\omega _{{\mathrm{RT}}}\) | \(S_{C_{{\mathrm{RT}}}}\) | 1 | 1 | 0 | 1 | 0 | 1 | 0 |
\(\omega _{{\mathrm{Refs}}}\) | \(S_{C_{{\mathrm{Refs}}}}\) | 1 | 0 | 1 | 1 | 0 | 0 | 1 |
Database | RT source | Top 1 ranks | ||||||
|---|---|---|---|---|---|---|---|---|
PubChem | XLOGP3 | 325 (69 %) | 53 | 322 | 315 | 30 | 10 | 311 |
PubChem | CDK XlogP | 326 (69 %) | 43 | 322 | 316 | 30 | 8 | 311 |
ChemSpider | CDK XlogP | 411 (87 %) | 113 | 411 | 376 | 105 | 41 | 376 |