RECETOX RI (EIRENE-CZ)'s repositories
galaxytools
Set of Galaxy tool wrappers developed at RECETOX
MSMetaEnhancer
Tool for mass spectra metadata annotation.
recetox-xMSannotator
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.
recetox-aplcms
This is a custom fork of apLCMS containing adaptations for large scale studies.
RIAssigner
RIAssigner is a python tool for retention index (RI) computation for GC-MS data.
workflow-testing
Contains RECETOX workflows with automated tests against our instance at https://umsa.cerit-sc.cz/
training-material
A collection of Galaxy-related training material
ei_spectra_predictions
This repository contains the workflow and supporting information for "Quantum chemistry based prediction of electron ionization mass spectra for environmental chemicals".
MFAssignR
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.
MSPannotator
Repository for tool that add more annotations (e.g. SMILES, InChI) to chemical identifiers based on CAS number.
python-template
Netherlands eScience Center Python Template
WaveICA_2.0
Removing batch effects for untargeted metabolomics data without using batch information