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MStractor: R Workflow Package for Enhancing Metabolomics Data Pre-Processing and Visualization.

Luca Nicolotti1,2, Jeremy Hack1,2, Markus Herderich1,2

  • 1The Australian Wine Research Institute, Adelaide, SA 5064, Australia.

Metabolites
|August 26, 2021
PubMed
Summary

MStractor is a new R package that simplifies the pre-processing of untargeted metabolomics mass spectrometry data. It offers user-friendly tools for feature extraction and visualization, improving data analysis for diverse biological samples.

Keywords:
LC/MSR programming languagedata analysismetabolomicspre-processing

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Area of Science:

  • Metabolomics
  • Mass Spectrometry
  • Bioinformatics

Background:

  • Untargeted metabolomics generates large, complex datasets from chromatography/mass spectrometry.
  • Existing data processing solutions have limitations, including vendor lock-in and programming language requirements.
  • Laboratories analyzing diverse sample types face challenges in metabolite data processing.

Purpose of the Study:

  • To present MStractor, an R package designed to streamline metabolomics data pre-processing.
  • To provide user-friendly tools for molecular feature extraction and data visualization.
  • To address the limitations of current untargeted metabolomics data processing workflows.

Main Methods:

  • Developed an R workflow package named MStractor.
  • Integrated functions for molecular feature extraction.
  • Incorporated user-friendly graphical user interfaces (GUIs) for parameter input and quality control outputs.
  • Performed comparative performance evaluation against XCMS Online.

Main Results:

  • MStractor streamlines pre-processing of untargeted metabolomics mass spectrometry data.
  • The package offers intuitive GUIs for chromatographic and MS parameter input.
  • Graphical quality-control outputs and descriptive statistics are provided.
  • Performance evaluation demonstrated MStractor's capabilities in comparison to XCMS Online.

Conclusions:

  • MStractor enhances the pre-processing and visualization of metabolomics mass spectrometry data.
  • The package simplifies complex data analysis for laboratories specializing in non-routine MS analysis.
  • MStractor is freely available, promoting accessibility in metabolomics research.