Fig. 3: Evaluation of separation searching in the biomolecule structure database.
From: High-confidence structural annotation of metabolites absent from spectral libraries
a–d, Comparison of CSI:FingerID score, calibrated score (E value) and COSMIC confidence score. ROC curves, structure–disjoint evaluation, independent data and medium noise (n = 3,013). 10 eV (a), 20 eV (b), 40 eV (c) and merged spectra (d) (‘all collision energies’). In each plot, all curves end in the same number of correct hits (1,829 for a, 1,901 for b, 1,765 for c and 1,948 for d), so a hop plot would not contain additional information. e–j, Evaluation of COSMIC confidence score: hop plots for different collision energies. e–g, Structure–disjoint cross-validation; queries are Orbitrap MS/MS data (n = 3,721). h–j, Independent data with structure–disjoint evaluation; queries are QTOF MS/MS data (n = 3,013). No added noise (e,h), medium noise (f,i) and high noise (g,j). FDR levels are shown as dashed lines; FDR levels are exact, not estimated (Methods).
