Research Object Crate for Metabolome Annotation Workflow (MAW)

Original URL: https://workflowhub.eu/workflows/510/ro_crate?version=1

Metabolome Annotation Workflow (MAW) takes liquid chromatography tandem mass spectrometry data (LC-MS2) as .mzML format data files. It performs spectral database dereplication using R Package Spectra and compound database dereplication using MetFrag/SIRIUS. Final candidate selection is executed in Python using RDKit and PubChemPy. The classification of the tentative candidates from the input data are classified using ChemONT chemical ontology.

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

Contents

Main Workflow: Metabolome Annotation Workflow (MAW)
Size: 1569 bytes
Main Workflow Diagram: workflow-510-1be2bd37215a2437f0e6f1bb5bc75aa9199193b6-diagram.svg
Size: 12178 bytes