Teams: Chemical Data Lab
Organizations: Department of Physical Chemistry, Faculty of Science, Palacký University Olomouc
https://orcid.org/0000-0003-0285-6948Expertise: Cheminformatics
Tools: Jupyter notebook, Python, R, Workflows
Expertise: Bioinformatics, Cheminformatics, Software Engineering, Metabolomics, Lipidomics
Teams: EU-Openscreen
Organizations: Fraunhofer Institute for Translational Medicine and Pharmacology ITMP
https://orcid.org/0000-0002-8080-9170Expertise: Bioinformatics, Cheminformatics, Machine Learning
Tools: Workflows
Teams: EU-Openscreen, OME
Organizations: Fraunhofer Institute for Translational Medicine and Pharmacology ITMP
https://orcid.org/0000-0002-1740-8390Expertise: Cheminformatics, Bioinformatics
Research Director @ INRAe
This repository hosts Metabolome Annotation Workflow (MAW). The workflow takes MS2 .mzML format data files as an input in R. It performs spectral database dereplication using R Package Spectra and compound database dereplication using SIRIUS OR MetFrag . Final candidate selection is done in Python using RDKit and PubChemPy.
Type: Common Workflow Language
Creators: Mahnoor Zulfiqar, Michael R. Crusoe, Luiz Gadelha, Christoph Steinbeck, Maria Sorokina, Kristian Peters
Submitter: Mahnoor Zulfiqar