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High-Performance Computing Strategy Using Distributed-Memory Supercomputers

Saeed, Fahad; Haseeb, Muhammad; , Springer High-Performance Algorithms for Mass Spectrometry-Based Omics :37-56 (2022).

Abstract

Database peptide search is the most commonly employed computational technique to deduce peptides from the experimentally obtained mass spectrometry data . In this technique, the experimental spectral data are compared against a protein sequence database through various search algorithms in order to assign the correct peptide sequence to each experimental spectrum . Since the experimental spectra data (histogram-like data) and the peptide sequence data (text data) are not one-to-one comparable, database search simulates the mass spectrometry process in silico to generate theoretical spectra from the peptide sequences in the database .