Deep vs. shallow learning-based filters of MS/MS spectra in support of protein search engines

摘要

Despite the linear relation between the number of observed spectra and the searching time, the current protein search engines, even the parallel versions, could take several hours to search a large amount of MS/MS spectra, which can be generated in a short time. After a laborious searching process, some (and at times, majority) of the observed spectra are labeled as non-identifiable. We evaluate the role of machine learning in building an efficient MS/MS filter to remove non-identifiable spectra. We compare and evaluate the deep learning algorithm using 9 shallow learning algorithms with different configurations. Using 10 different datasets generated from two different search engines, different instruments, different sizes and from different species, we experimentally show that deep learning models are powerful in filtering MS/MS spectra. We also show that our simple feature list is significant where other shallow learning algorithms showed encouraging results in filtering the MS/MS spectra. Our deep learning model can exclude around 50% of the non-identifiable spectra while losing, on average, only 9% of the identifiable ones. As for shallow learning, algorithms of: Random Forest, Support Vector Machine and Neural Networks showed encouraging results, eliminating, on average, 70% of the non-identifiable spectra while losing around 25% of the identifiable ones. The deep learning algorithm may be especially more useful in instances where the protein(s) of interest are in lower cellular or tissue concentration, while the other algorithms may be more useful for concentrated or more highly expressed proteins.