Workflows
What is a Workflow?Filters
Query
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Updated At
Tool
Matchms1
MSMetaEnhancer1
recetox-msfinder1
Workflow type
Galaxy1
Tag
Bioinformatics1
Cheminformatics1
Metabolomics1
Submitter
Helge Hecht1
Team
RECETOX SpecDatRI1
ELIXIR Metabolomics1
Space
ELIXIR1
EIRENE-CZ1
Creator
Helge Hecht1
Elliott J. Price1
Zargham Ahmad1
Topic annotations
Compound libraries and screening1
Computational chemistry1
Data mining1
Small molecules1
Operation annotations
Annotation1
Data filtering1
Information retrieval1
Scientific disciplines
Biochemistry, Genetics and Molecular Biology1
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Work-in-progress1
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Work-in-progress
Galaxy Workflow Documentation: MS Finder Pipeline
This document outlines a MSFinder Galaxy workflow designed for peak annotation. The workflow consists of several steps aimed at preprocessing MS data, filtering, enhancing, and running MSFinder.
Step 1: Data Collection and Preprocessing
Collect if the inchi and smiles are missing from the dataset, and subsequently filter out the spectra which are missing inchi and smiles.
1.1 MSMetaEnhancer: Collect InChi, Isomeric_smiles, and Nominal_mass
...
Type: Galaxy
Creators: Zargham Ahmad, Helge Hecht, Elliott J. Price, Research Infrastructure RECETOX RI (No LM2018121) financed by the Ministry of Education, Youth and Sports, and Operational Programme Research, Development and Innovation - project CETOCOEN EXCELLENCE (No CZ.02.1.01/0.0/0.0/17_043/0009632).
Submitters: Helge Hecht, Zargham Ahmad
