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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
  1. The weights indicate where the score term was included (1) or excluded (0) from the candidate ranking. For PubChem \(\omega _{{\mathrm{Refs}}} \cdot S_{C_{{\mathrm{Refs}}}} = \omega _{{\mathrm{Refs}}} \cdot (S_{C_{{\mathrm{PNP + PPC}}}})\); for ChemSpider \(S_{C_{{\mathrm{Refs}}}} = S_{C_{{\mathrm{CRC + CERC + CDC}}}}\) only. See text for explanations