Author:
Harwood Thomas V.,Treen Daniel G. C.,Wang Mingxun,de Jong Wibe,Northen Trent R.,Bowen Benjamin P.
Abstract
AbstractMetabolomics has a long history of using cosine similarity to match experimental tandem mass spectra to databases for compound identification. Here we introduce the Blur-and-Link (BLINK) approach for scoring cosine similarity. By bypassing fragment alignment and simultaneously scoring all pairs of spectra using sparse matrix operations, BLINK is over 3000 times faster than MatchMS, a widely used loop-based alignment and scoring implementation. Using a similarity cutoff of 0.7, BLINK and MatchMS had practically equivalent identification agreement, and greater than 99% of their scores and matching ion counts were identical. This performance improvement can enable calculations to be performed that would typically be limited by time and available computational resources.
Publisher
Springer Science and Business Media LLC
Cited by
4 articles.
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