RECETOX RI (EIRENE-CZ)

All

32 repositories

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".
metabolomics gc-ms exposomics qxcms mass-spectormetry
Jupyter Notebook
•
MIT License
•1•3•8•1•Updated Nov 6, 2024Nov 6, 2024
galaxytools
Public
Set of Galaxy tool wrappers developed at RECETOX
mass-spectrometry usegalaxy hacktoberfest chromatography galaxyproject
Python
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MIT License
•13•13•53•3•Updated Nov 1, 2024Nov 1, 2024
recetox-aplcms
Public
This is a custom fork of apLCMS containing adaptations for large scale studies.
mass-spectrometry hacktoberfest lcms peak-detection
R
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GNU General Public License v2.0
•10•4•17•0•Updated Oct 31, 2024Oct 31, 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
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GNU General Public License v3.0
•25•0•6•0•Updated Oct 30, 2024Oct 30, 2024
training-material
Public
A collection of Galaxy-related training material
HTML
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MIT License
•900•2•9•0•Updated Oct 21, 2024Oct 21, 2024
RAMClustR
Public
Assigning precursor-product ion relationships in indiscriminant MS/MS data
R
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MIT License
•16•0•12•0•Updated Aug 16, 2024Aug 16, 2024
rcx-tk
Public
Python
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MIT License
•2•0•1•0•Updated Aug 1, 2024Aug 1, 2024
WaveICA
Public
Removal of batch effects for large-scale untargeted metabolomics data based on wavelet transform.
R
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MIT License
•6•0•0•0•Updated Aug 1, 2024Aug 1, 2024
gc-meox-tms
Public
Jupyter Notebook
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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/
usegalaxy hacktoberfest galaxyproject testing
MIT License
•5•3•4•0•Updated Jun 6, 2024Jun 6, 2024
python-template
Public
Netherlands eScience Center Python Template
Python
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Apache License 2.0
•76•0•0•0•Updated May 31, 2024May 31, 2024
round2-task
Public
Python
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GNU General Public License v3.0
•0•0•0•0•Updated May 24, 2024May 24, 2024
RIAssigner
Public
RIAssigner is a python tool for retention index (RI) computation for GC-MS data.
mass-spectrometry hacktoberfest gass-chromatography python
Python
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MIT License
•6•4•9•0•Updated Apr 25, 2024Apr 25, 2024
MSMetaEnhancer
Public
Tool for mass spectra metadata annotation.
annotations mass-spectrometry usegalaxy hacktoberfest python
Python
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MIT License
•10•8•3•0•Updated Mar 14, 2024Mar 14, 2024
qcxms-dockerfile
Public
Shell
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MIT License
•0•0•0•0•Updated Feb 15, 2024Feb 15, 2024
recetox-msfinder
Public
C#
•2•2•1•0•Updated Jan 18, 2024Jan 18, 2024
galaxy
Public
Data intensive science for everyone.
Python
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Other
•1k•0•1•0•Updated Aug 21, 2023Aug 21, 2023
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-spectrometry hacktoberfest
R
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GNU General Public License v3.0
•7•5•13•0•Updated Jun 22, 2023Jun 22, 2023
raims
Public
Recetox AI MS aproaches
Jupyter Notebook
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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
workflow metabolomics usegalaxy hacktoberfest
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
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MIT License
•3•0•0•0•Updated Nov 4, 2021Nov 4, 2021
CALLC
Public
Jupyter Notebook
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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
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MIT License
•2•1•0•0•Updated May 13, 2021May 13, 2021
Retip
Public
Retip - Retention Time prediction for metabolomics
hacktoberfest
R
•16•0•1•0•Updated Mar 18, 2021Mar 18, 2021
workflow-test-data
Public
MIT License
•0•0•0•0•Updated Feb 2, 2021Feb 2, 2021
tool-installer
Public
hacktoberfest
MIT License
•0•0•0•0•Updated Jan 18, 2021Jan 18, 2021