e-learning
Molecular formula assignment and mass recalibration with MFAssignR package
Abstract
This training covers the multi-element molecular formula (MF) assignment using the MFAssignR tool. It was originally developed by for the analysis of untargeted mass spectrometry data coming from complex environmental mixtures. The package contains several functions including noise assessment, isotope filtering, internal mass recalibration, and formula assignment.
About This Material
This is a Hands-on Tutorial from the GTN which is usable either for individual self-study, or as a teaching material in a classroom.
Questions this will address
- What are the main steps of untargeted metabolomics LC-MS data pre-processing?
- How to annotate small molecules contained in mass spectrometry analyses of complex mixtures using the MFAssignR package?
Learning Objectives
- To learn about the main steps in the pre-processing of untargeted metabolomics LC-MS data.
- To try hands-on analysis using the real data.
Licence: Creative Commons Attribution 4.0 International
Keywords: Metabolomics
Target audience: Students
Resource type: e-learning
Version: 1
Status: Active
Prerequisites:
- Introduction to Galaxy Analyses
- Introduction to Metabolomics
- Mass spectrometry: LC-MS data processing
Learning objectives:
- To learn about the main steps in the pre-processing of untargeted metabolomics LC-MS data.
- To try hands-on analysis using the real data.
Date modified: 2025-05-19
Date published: 2025-05-19
Contributors: Helge Hecht, Kristina Gomoryova, Saskia Hiltemann
Scientific topics: Metabolomics
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