Workflows
What is a Workflow?Filters
Query
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Workflow type
Galaxy1
Submitter
Helge Hecht1
Team
RECETOX SpecDatRI1
Space
EIRENE-CZ1
Topic annotations
Compound libraries and screening1
Computational chemistry1
Data mining1
Small molecules1
Maturity
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
