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Rapid Communications in Mass Spectrometry
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Large‐scale tandem mass spectrum clustering using fast nearest neighbor searching

Authors: Wout Bittremieux; Kris Laukens; William Stafford Noble; Pieter C. Dorrestein;

Large‐scale tandem mass spectrum clustering using fast nearest neighbor searching

Abstract

Rationale Advanced algorithmic solutions are necessary to process the ever‐increasing amounts of mass spectrometry data that are being generated. In this study, we describe the falcon spectrum clustering tool for efficient clustering of millions of MS/MS spectra. Methods falcon succeeds in efficiently clustering large amounts of mass spectral data using advanced techniques for fast spectrum similarity searching. First, high‐resolution spectra are binned and converted to low‐dimensional vectors using feature hashing. Next, the spectrum vectors are used to construct nearest neighbor indexes for fast similarity searching. The nearest neighbor indexes are used to efficiently compute a sparse pairwise distance matrix without having to exhaustively perform all pairwise spectrum comparisons within the relevant precursor mass tolerance. Finally, density‐based clustering is performed to group similar spectra into clusters. Results Several state‐of‐the‐art spectrum clustering tools were evaluated using a large draft human proteome data set consisting of 25 million spectra, indicating that alternative tools produce clustering results with different characteristics. Notably, falcon generates larger highly pure clusters than alternative tools, leading to a larger reduction in data volume without the loss of relevant information for more efficient downstream processing. Conclusions falcon is a highly efficient spectrum clustering tool, which is publicly available as an open source under the permissive BSD license at https://github.com/bittremieux/falcon .

Country
Belgium
Keywords

Computer. Automation, Chemistry, Pharmacology. Therapy, Biology

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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30
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