Research Object Crate for Metabolome Annotation Workflow (MAW)

Original URL: https://workflowhub.eu/workflows/510/ro_crate?version=2

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.

Author
Mahnoor Zulfiqar, Michael R. Crusoe, Luiz Gadelha
License
MIT

Contents

Main Workflow: Metabolome Annotation Workflow (MAW)
Size: 1506 bytes
Main Workflow Diagram: workflow-510-2da7fbaab0e2e4ebbff3f36d631336690fb318b0-diagram.svg
Size: 10427 bytes