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typos corrected; reformulated text in the header
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KristinaGomoryova committed Jan 29, 2025
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---
layout: tutorial_hands_on

title: Molecular formula assignment and recalibration with MFAssignR package
title: Molecular formula assignment and mass recalibration with MFAssignR package
zenodo_link: https://zenodo.org/records/13768009
level: Intermediate
questions:
- What are the main steps of untargeted metabolomics LC-MS data pre-processing?
- How to analyze complex mixture samples using the MFAssignR package?
- How to annotate small molecules contained in mass spectrometry analyses of complex mixtures using the MFAssignR package?
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 biological data.
- To try hands-on analysis using the real data.
requirements:
-
type: "internal"
topic_name: metabolomics
tutorials:
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time_estimation: 2H
key_points:
- MFAssignR can be used to process the untargeted LC-MS metabolomics data, including complex environmental mixture samples
- MFAssignR can be used to annotate data obtained from LC-MS experiments with molecular formulas using _in silico_ calculations
- MFAssignR can be used to find a recalibration series and to recalibrate mass spectrometry data to increase the accuracy
contributors:
- Kristina Gomoryova
- hechth
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