Workflows
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Common Workflow Language1
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Annotation1
Bioinformatics1
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gnps1
hmdb1
identification1
mass-spectrometry1
massbank1
Metabolomics1
rdkit1
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Michael R. Crusoe1
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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
