Deep Learning-Based Prediction of Decoy Spectra for False Discovery Rate Estimation in Spectral Library Searching

With the advantage of extensive coverage, predicted spectral libraries are becoming an attractive alternative in proteomic data analysis. As a popular false discovery rate estimation method, target decoy search has been adopted in library search workflows. While existing decoy methods for curated experimental libraries have been tested, their performance in predicted library scenarios remains unknown. Current methods rely on perturbing real spectra templates, limiting the diversity and number of decoy spectra that can be generated for a given library. In this study, we explore the shuffle-and-predict decoy library generation approach, which can generate decoy spectra without the need for template spectra. Our experiments shed light on decoy method performance for predicted library scenarios and demonstrate the quality of predicted decoys in FDR estimation.