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@computational-metabolomics

Computational Metabolomics Research Group

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  1. structToolbox structToolbox Public

    R/Bioconductor package - STRUCT (STatistics in R Using Class Templates) Toolbox: An extensive set of data (pre-)processing and analysis methods and tools for metabolomics and other omics,

    R 11 4

  2. msPurity msPurity Public

    A Bioconductor R package - Automated Evaluation of Precursor Ion Purity for Mass Spectrometry Based Fragmentation in Metabolomics

    HTML 16 4

  3. MetMashR MetMashR Public

    A Bioconductor R package that can be used to import, clean, filter, prioritise, combine and otherwise "mash" together metabolite annotations from multiple sources.

    R 2

  4. dimspy dimspy Public

    Python package for processing direct-infusion mass spectrometry-based metabolomics and lipidomics data

    Python 21 10

Repositories

Showing 10 of 49 repositories
  • pyeds Public Forked from thermofisherlsms/pyeds

    Provides easy access to Thermo Discoverer platform results

    computational-metabolomics/pyeds’s past year of commit activity
    Python 0 5 0 0 Updated Dec 2, 2025
  • pmp Public

    R/Bioconductor package - Peak Matrix Processing and signal batch correction for metabolomics data sets

    computational-metabolomics/pmp’s past year of commit activity
    R 2 GPL-3.0 1 1 0 Updated Nov 11, 2025
  • lcmsPlot Public

    lcmsPlot: An R Bioconductor package for plotting and interacting with LC-MS data, featuring chromatograms, mass spectra, and more.

    computational-metabolomics/lcmsPlot’s past year of commit activity
    R 1 GPL-3.0 0 5 0 Updated Oct 23, 2025
  • MetMashR Public

    A Bioconductor R package that can be used to import, clean, filter, prioritise, combine and otherwise "mash" together metabolite annotations from multiple sources.

    computational-metabolomics/MetMashR’s past year of commit activity
    R 2 0 0 0 Updated Oct 3, 2025
  • dmagna-dma-paper Public

    DMA of D. magna - data analysis code for paper

    computational-metabolomics/dmagna-dma-paper’s past year of commit activity
    R 0 GPL-3.0 0 0 0 Updated Oct 1, 2025
  • dmagna-dma-galaxy-workflows Public

    DMA of D. magna - Galaxy workflows

    computational-metabolomics/dmagna-dma-galaxy-workflows’s past year of commit activity
    0 GPL-3.0 0 0 0 Updated Oct 1, 2025
  • mogi-docs Public archive

    ⚠️ 🚫 [DEPRECATED] see README for more details.

    computational-metabolomics/mogi-docs’s past year of commit activity
    HTML 1 GPL-3.0 1 0 0 Updated Sep 19, 2025
  • cameraDIMS Public archive

    ⚠️ 🚫 [DEPRECATED] - Modification of R CAMERA package to work with DIMS peaklist

    computational-metabolomics/cameraDIMS’s past year of commit activity
    R 0 GPL-2.0 0 0 0 Updated Aug 19, 2025
  • struct Public

    R/Bioconductor package - STRUCT: STatistics in R Using Class Templates

    computational-metabolomics/struct’s past year of commit activity
    R 5 GPL-3.0 0 9 0 Updated Aug 11, 2025
  • lcfrac-galaxy Public

    Galaxy tool to combine the spectra and annotation from an LC-MS(/MS) fractionation experiment

    computational-metabolomics/lcfrac-galaxy’s past year of commit activity
    HTML 0 GPL-3.0 0 0 0 Updated Aug 8, 2025
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