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A suite of informatics tools for the quantitative analysis of nuclear magnetic resonance (NMR) metabolomic profile data. Speaq aligns a target spectrum to the reference spectrum in a top-down fashion by building a hierarchical cluster tree from peak lists of reference and target spectra. Then it divides the spectra into smaller segments based on the most distant clusters of the tree. The speaq workflow was applied on peaks with an intensity larger than 50,000.

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speaq classification

speaq specifications

Software type:
Package
Restrictions to use:
None
Programming languages:
R
Computer skills:
Advanced
Stability:
Stable
Interface:
Command line interface
Operating system:
Unix/Linux, Mac OS, Windows
License:
Apache License version 2.0
Version:
1.2.2
Requirements:
R, MassSpecWavelet

Publications

  • (Vu et al., 2011) An integrated workflow for robust alignment and simplified quantitative analysis of NMR spectrometry data. BMC Bioinformatics.
    PMID: 22014236

speaq support

Documentation

Maintainer

Credits

Institution(s)

Department of Mathematics and Computer Science, University of Antwerp, Antwerp, Belgium; Vlaamse Instelling voor Technologisch Onderzoek (VITO), Mol, Belgium; Department of Chemistry, University of Antwerp, Antwerp, Belgium; Biomedical Informatics Research Center Antwerp (biomina), University of Antwerp, Antwerp, Belgium; Interuniversity Institute for Biostatistics and Statistical Bioinformatics, Hasselt University, Diepenbeek, Belgium

Funding source(s)

This work was supported by a BOF interdisciplinary grant of the University of Antwerp, a Ph.D. Fellowship of the Research Foundation- Flanders (FWO). This work is further supported by an SBO grant (IWT-600450).

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