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

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. Flash entropy speeds up mass spectral similarity searches 10,000-fold, including for open search, hybrid search and neutral loss search.

Automated summary

This study demonstrates that using flash entropy search can significantly accelerate the speed of mass spectral similarity searches without compromising accuracy. The algorithm allows for quick querying of a large number of spectra, with minimal memory overhead for mass spectrometry laboratories.