Extended Data Fig. 2: Evaluation of separation vs. number of intense peaks in the query spectrum.
From: High-confidence structural annotation of metabolites absent from spectral libraries
Independent data, 10 eV, structure-disjoint evaluation, medium noise, searching the biomolecule structure database. We binned query spectra into three categories (up to 2 fragments, 3 to 5 fragments, 6 or more fragments), based on the number of peaks in the query spectrum with relative intensity at least 5 %. We observe that the number of peaks has a clear impact on the annotation performance of CSI:FingerID, but a weaker impact on the separation performance of COSMIC’s confidence score.
