Name: RECETOX RI (EIRENE-CZ)
Type: Organization
Bio: At RECETOX we are engaged in research and education in the management of environmental and health risks associated with the chemicals around us.
Twitter: RECETOX
Location: Brno, Czechia
Blog: https://www.recetox.muni.cz/
RECETOX RI (EIRENE-CZ)'s Projects
fork of https://github.com/tianwei-yu/apLCMS
This repository contains the workflow and supporting information for "Quantum chemistry based prediction of electron ionization mass spectra for environmental chemicals".
Data intensive science for everyone.
Set of Galaxy tool wrappers developed at RECETOX
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.
Tool for mass spectra metadata annotation.
Repository for tool that add more annotations (e.g. SMILES, InChI) to chemical identifiers based on CAS number.
Netherlands eScience Center Python Template
Recetox AI MS aproaches
Assigning precursor-product ion relationships in indiscriminant MS/MS data
This is a custom fork of apLCMS containing adaptations for large scale studies.
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.
Retip - Retention Time prediction for metabolomics
RIAssigner is a python tool for retention index (RI) computation for GC-MS data.
A collection of Galaxy-related training material
Removal of batch effects for large-scale untargeted metabolomics data based on wavelet transform.
Removing batch effects for untargeted metabolomics data without using batch information
Contains RECETOX workflows with automated tests against our instance at https://umsa.cerit-sc.cz/