Supplementary Figure 10: Comparison of predicted spectra with QTOF originated spectra.
From: Prosit: proteome-wide prediction of peptide tandem mass spectra by deep learning
(a) Density distribution of normalized spectral contrast angles between predicted spectra and QTOF originated spectral libraries (Rosenberger et. al, Schubert et al, Fabre, et al). The spectral angle is calculated based on annotated fragment ions, excluding fragments with a neutral loss, less then 3 amino acids and m/z <300. (b) Representative mirror spectrum of one predicted spectrum at normalized collision energy (NCE) 30 (top) vs one experimental spectrum contained in the D. Melanogaster QTOF library. (c) Number of fragment ions annotated fragment ions, more than 3 amino acids and m/z >300 per spectrum in the S. cerevisiae library and after prediction. (d) Density distribution of normalized spectral contrast angles between predicted spectra and DDA QTOF spectra for S. cerevisiae (Schubert et al.). Besides neutral loss fragments, all ions were accounted for. (e) Density distribution of normalized spectral contrast angles between predicted spectra and DDA QTOF spectra for S. cerevisiae (Schubert et al.) as function of the most intense peak in the QTOF DDA spectrum.
