Flash entropy search to query all mass spectral libraries in real time.

Abstract

Public repositories of metabolomics mass spectra encompass more than 1 billion entries. With open search, dot product or entropy similarity, comparisons of a single tandem mass spectrometry spectrum take more than 8 h. Flash entropy search speeds up calculations more than 10,000 times to query 1 billion spectra in less than 2 s, without loss in accuracy. It benefits from using multiple threads and GPU calculations. This algorithm can fully exploit large spectral libraries with little memory overhead for any mass spectrometry laboratory.