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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
Work-in-progress
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Type: Common Workflow Language
Creators: Pjotr Prins, Andrea Guarracino, Peter Amstutz, Thomas Liener, Adam M. Novak, Bonface Munyoki, Tazro Inutano, Michael Heuer, Michael R. Crusoe, Stian Soiland-Reyes
Submitter: Michael R. Crusoe
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