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@RECETOX RECETOX RI (EIRENE-CZ)

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    35 repositories

    • specdatri_reporting

      Public
      The code base includes a collection of scripts and GitHub Actions designed to gather various metrics on RECETOX's impact.
      Python
      •
      MIT License
      •0•0•3•0•Updated Oct 6, 2025Oct 6, 2025

    • MSMetaEnhancer

      Public
      Tool for mass spectra metadata annotation.
      annotationsmass-spectrometryusegalaxyhacktoberfestpython
      Python
      •
      MIT License
      •10•8•7•2•Updated Sep 26, 2025Sep 26, 2025

    • freqsap

      Public
      Python
      •
      MIT License
      •0•0•1•0•Updated Sep 26, 2025Sep 26, 2025

    • galaxytools

      Public
      Set of Galaxy tool wrappers developed at RECETOX
      mass-spectrometryusegalaxyhacktoberfestchromatographygalaxyproject
      Python
      •
      MIT License
      •14•13•64•7•Updated Sep 25, 2025Sep 25, 2025

    • rcx-tk

      Public
      Python
      •
      MIT License
      •2•0•2•1•Updated Sep 25, 2025Sep 25, 2025

    • recetox-aplcms

      Public
      This is a custom fork of apLCMS containing adaptations for large scale studies.
      mass-spectrometryhacktoberfestlcmspeak-detection
      R
      •
      GNU General Public License v2.0
      •10•5•21•0•Updated Aug 14, 2025Aug 14, 2025

    • RIAssigner

      Public
      RIAssigner is a python tool for retention index (RI) computation for GC-MS data.
      mass-spectrometryhacktoberfestgass-chromatographypython
      Python
      •
      MIT License
      •6•6•9•0•Updated Aug 12, 2025Aug 12, 2025

    • wtv

      Public
      An implementation of ion selection based on WTV-2.0
      Python
      •
      GNU General Public License v3.0
      •1•0•1•1•Updated Jul 25, 2025Jul 25, 2025

    • WaveICA

      Public
      Removal of batch effects for large-scale untargeted metabolomics data based on wavelet transform.
      R
      •
      MIT License
      •6•0•2•0•Updated Jun 18, 2025Jun 18, 2025

    • training-material

      Public
      A collection of Galaxy-related training material
      HTML
      •
      MIT License
      •1k•2•7•0•Updated Apr 16, 2025Apr 16, 2025

    • recetox-xMSannotator

      Public
      This is a custom adaptation of the original version of xMSannotator. It is a complete rewrite of the original functionality, following the same program structure.
      mass-spectrometryhacktoberfest
      R
      •
      GNU General Public License v3.0
      •9•5•15•0•Updated Nov 18, 2024Nov 18, 2024

    • ei_spectra_predictions

      Public
      This repository contains the workflow and supporting information for "Quantum chemistry based prediction of electron ionization mass spectra for environmental chemicals".
      metabolomicsgc-msexposomicsqxcmsmass-spectormetry
      Jupyter Notebook
      •
      MIT License
      •1•5•3•0•Updated Nov 13, 2024Nov 13, 2024

    • MFAssignR

      Public
      The MFAssignR package was designed for multi-element molecular formula (MF) assignment of ultrahigh resolution mass spectrometry measurements. A number of tools for internal mass recalibration, MF assignment, signal-to-noise evaluation, and unambiguous formula selections are provided.
      R
      •
      GNU General Public License v3.0
      •27•0•6•0•Updated Oct 30, 2024Oct 30, 2024

    • RAMClustR

      Public
      Assigning precursor-product ion relationships in indiscriminant MS/MS data
      R
      •
      MIT License
      •17•0•12•0•Updated Aug 16, 2024Aug 16, 2024

    • gc-meox-tms

      Public
      Jupyter Notebook
      •
      MIT License
      •4•1•4•0•Updated Jun 7, 2024Jun 7, 2024

    • workflow-testing

      Public
      Contains RECETOX workflows with automated tests against our instance at https://umsa.cerit-sc.cz/
      usegalaxyhacktoberfestgalaxyprojecttesting
      MIT License
      •5•3•4•0•Updated Jun 6, 2024Jun 6, 2024

    • python-template

      Public
      Netherlands eScience Center Python Template
      Python
      •
      Apache License 2.0
      •83•0•0•0•Updated May 31, 2024May 31, 2024

    • round2-task

      Public
      Python
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated May 24, 2024May 24, 2024

    • qcxms-dockerfile

      Public
      Shell
      •
      MIT License
      •0•0•0•0•Updated Feb 15, 2024Feb 15, 2024

    • recetox-msfinder

      Public
      C#
      •2•3•1•0•Updated Jan 18, 2024Jan 18, 2024

    • galaxy

      Public
      Data intensive science for everyone.
      Python
      •
      Other
      •1.1k•0•1•0•Updated Aug 21, 2023Aug 21, 2023

    • raims

      Public
      Recetox AI MS aproaches
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated Dec 12, 2022Dec 12, 2022

    • qceims

      Public
      Shell
      •1•1•0•0•Updated Apr 26, 2022Apr 26, 2022

    • workflow-reports

      Public
      workflowmetabolomicsusegalaxyhacktoberfest
      MIT License
      •3•1•0•0•Updated Nov 17, 2021Nov 17, 2021

    • WaveICA_2.0

      Public
      Removing batch effects for untargeted metabolomics data without using batch information
      R
      •
      MIT License
      •3•0•0•0•Updated Nov 4, 2021Nov 4, 2021

    • CALLC

      Public
      Jupyter Notebook
      •
      Apache License 2.0
      •0•0•0•0•Updated Sep 22, 2021Sep 22, 2021

    • recedb

      Public
      hacktoberfest
      Python
      •0•1•6•1•Updated Jun 28, 2021Jun 28, 2021

    • xMSannotator

      Public archive
      mass-spectrometry
      R
      •1•0•0•0•Updated Jun 11, 2021Jun 11, 2021

    • MSPannotator

      Public archive
      Repository for tool that add more annotations (e.g. SMILES, InChI) to chemical identifiers based on CAS number.
      R
      •1•0•3•0•Updated Jun 7, 2021Jun 7, 2021

    • apLCMS

      Public archive
      fork of https://github.com/tianwei-yu/apLCMS
      hacktoberfest
      R
      •
      MIT License
      •2•1•0•0•Updated May 13, 2021May 13, 2021