Computational Metabolomics Research Group

All

49 repositories

pyeds
Public
Provides easy access to Thermo Discoverer platform results
Python
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Other
•5•0•0•0•Updated Dec 12, 2025Dec 12, 2025
pmp
Public
R/Bioconductor package - Peak Matrix Processing and signal batch correction for metabolomics data sets
statistics metabolomics mass-spectrometry scaling r-package lc-ms data-processing normalisation bioconductor-package dims
R
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GNU General Public License v3.0
•1•2•1•0•Updated Nov 11, 2025Nov 11, 2025
lcmsPlot
Public
lcmsPlot: An R Bioconductor package for plotting and interacting with LC-MS data, featuring chromatograms, mass spectra, and more.
R
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GNU General Public License v3.0
•0•1•5•0•Updated Oct 23, 2025Oct 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.
R
•0•2•0•0•Updated Oct 3, 2025Oct 3, 2025
dmagna-dma-paper
Public
DMA of D. magna - data analysis code for paper
R
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GNU General Public License v3.0
•0•0•0•0•Updated Oct 1, 2025Oct 1, 2025
dmagna-dma-galaxy-workflows
Public
DMA of D. magna - Galaxy workflows
GNU General Public License v3.0
•0•0•0•0•Updated Oct 1, 2025Oct 1, 2025
mogi-docs
Public archive
⚠️ 🚫 [DEPRECATED] see README for more details.
HTML
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GNU General Public License v3.0
•1•1•0•0•Updated Sep 19, 2025Sep 19, 2025
cameraDIMS
Public archive
⚠️ 🚫 [DEPRECATED] - Modification of R CAMERA package to work with DIMS peaklist
R
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GNU General Public License v2.0
•0•0•0•0•Updated Aug 19, 2025Aug 19, 2025
struct
Public
R/Bioconductor package - STRUCT: STatistics in R Using Class Templates
machine-learning statistics metabolomics r-package lc-ms multivariate-analysis bioconductor-package dims univariate
R
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GNU General Public License v3.0
•0•5•9•0•Updated Aug 11, 2025Aug 11, 2025
lcfrac-galaxy
Public
Galaxy tool to combine the spectra and annotation from an LC-MS(/MS) fractionation experiment
HTML
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GNU General Public License v3.0
•0•0•0•0•Updated Aug 8, 2025Aug 8, 2025
msnpy-galaxy
Public
Galaxy tools for Python package MSnPy: data-processing and annotating MSn-based metabolomics and lipidomics data"
GNU General Public License v3.0
•0•1•0•0•Updated Aug 5, 2025Aug 5, 2025
dmatools-galaxy
Public
General Galaxy tools developed for the DMA project
HTML
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GNU General Public License v3.0
•0•1•0•0•Updated Jul 31, 2025Jul 31, 2025
Metabonaut
Public
TeX
•5•0•0•0•Updated Jul 16, 2025Jul 16, 2025
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,
machine-learning statistics metabolomics r-package lc-ms multivariate-analysis bioconductor-package dims univariate
R
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GNU General Public License v3.0
•4•11•10•0•Updated May 21, 2025May 21, 2025
conda-computational-metabolomics
Public
A collection of conda recipes and build workfow for the conda computational-metabolomics channel.
Shell
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GNU General Public License v3.0
•0•0•0•0•Updated May 8, 2025May 8, 2025
mspurity-galaxy
Public
Galaxy tools for msPurity package: includes precursor ion purity calculations and spectral matching
galaxy metabolomics mass-spectrometry lc-ms fragmentation dims precursor-ion-purity
R
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GNU General Public License v3.0
•6•3•7•0•Updated Sep 13, 2024Sep 13, 2024
sirius-csifingerid-galaxy
Public
Python
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GNU General Public License v3.0
•4•3•0•1•Updated Jul 31, 2024Jul 31, 2024
metabolomicsWorkbenchR
Public
R/Bioconductor Package - Interface to the Metabolomics Workbench RESTful API
metabolomics r-package lc-ms nmr-spectroscopy bioconductor-package metabolomics-data
R
•1•9•1•0•Updated Jul 3, 2024Jul 3, 2024
msPurity
Public
A Bioconductor R package - Automated Evaluation of Precursor Ion Purity for Mass Spectrometry Based Fragmentation in Metabolomics
metabolomics mass-spectrometry lc-ms fragmentation bioconductor-package dims lc-msms precursor-ion-purity
HTML
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GNU General Public License v3.0
•4•16•10•0•Updated May 10, 2024May 10, 2024
dmadb-docs
Public
0•0•0•0•Updated May 9, 2024May 9, 2024
django-mbrowse
Public archive
⚠️ 🚫 [DEPRECATED] see README for more details.
Python
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GNU General Public License v3.0
•0•3•5•0•Updated May 9, 2024May 9, 2024
django-misa
Public archive
⚠️ 🚫 [DEPRECATED] see README for more details.
Python
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GNU General Public License v3.0
•0•0•1•0•Updated May 9, 2024May 9, 2024
django-mogisite
Public archive
⚠️ 🚫 [DEPRECATED] see README for more details.
CSS
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GNU General Public License v3.0
•0•0•0•0•Updated May 9, 2024May 9, 2024
django-mogi
Public
Metabolomics Organisation with Galaxy and ISA
Python
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GNU General Public License v3.0
•0•3•0•11•Updated Feb 21, 2024Feb 21, 2024
ptox-metadata-manager
Public
The PrecisionTox Metadata Manager API
Python
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GNU Affero General Public License v3.0
•1•0•0•0•Updated Dec 18, 2023Dec 18, 2023
cfm-galaxy
Public
Galaxy tool for applying Competitive Fragmentation Modeling (CFM)
Python
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GNU General Public License v3.0
•2•2•7•0•Updated Nov 15, 2023Nov 15, 2023
staged-recipes
Public
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Python
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BSD 3-Clause "New" or "Revised" License
•5.6k•0•0•0•Updated Aug 3, 2023Aug 3, 2023
dimspy
Public
Python package for processing direct-infusion mass spectrometry-based metabolomics and lipidomics data
metabolomics mass-spectrometry raw mzml untargeted-metabolomics dims
Python
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GNU General Public License v3.0
•10•21•1•2•Updated Jul 6, 2023Jul 6, 2023
django-gfiles
Public
Simple file management in Django
HTML
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GNU General Public License v3.0
•0•0•0•0•Updated Jun 29, 2023Jun 29, 2023
django-galaxy
Public
Galaxy interfacing with Django
Python
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GNU General Public License v3.0
•0•1•0•0•Updated Jun 20, 2023Jun 20, 2023