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Related Experiment Video

Updated: May 22, 2026

Untargeted Metabolomics from Biological Sources Using Ultraperformance Liquid Chromatography-High Resolution Mass Spectrometry (UPLC-HRMS)
11:00

Untargeted Metabolomics from Biological Sources Using Ultraperformance Liquid Chromatography-High Resolution Mass Spectrometry (UPLC-HRMS)

Published on: May 20, 2013

XCMS Online: a web-based platform to process untargeted metabolomic data.

Ralf Tautenhahn1, Gary J Patti, Duane Rinehart

  • 1Department of Chemistry and Molecular Biology, Center for Metabolomics, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, United States.

Analytical Chemistry
|April 27, 2012
PubMed
Summary

XCMS Online is a new web platform that simplifies untargeted metabolomics data processing for researchers without bioinformatics expertise. This tool analyzes liquid chromatography/mass spectrometry data through an intuitive interface, making complex analysis accessible.

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Last Updated: May 22, 2026

Untargeted Metabolomics from Biological Sources Using Ultraperformance Liquid Chromatography-High Resolution Mass Spectrometry (UPLC-HRMS)
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An Integrated Workflow of Identification and Quantification on FDR Control-Based Untargeted Metabolome
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An Integrated Workflow of Identification and Quantification on FDR Control-Based Untargeted Metabolome

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Area of Science:

  • Metabolomics
  • Bioinformatics
  • Analytical Chemistry

Background:

  • Untargeted metabolomics is gaining traction in scientific research.
  • Many researchers lack the necessary bioinformatics skills for command-line data processing.

Purpose of the Study:

  • To introduce XCMS Online, a user-friendly platform for processing untargeted metabolomics data.
  • To provide a web-based solution for the entire metabolomic workflow.

Main Methods:

  • XCMS Online, a web-based version of XCMS software.
  • Utilizes an intuitive graphical user interface (GUI).
  • Processes liquid chromatography/mass spectrometry (LC/MS) data.

Main Results:

  • Enables easy data upload and processing with minimal clicks.
  • Covers feature detection, retention time correction, alignment, annotation, statistical analysis, and data visualization.
  • Provides interactive online results tables with statistics, chromatograms, and metabolite identities.
  • Allows downloading results and images for offline analysis and publication.

Conclusions:

  • XCMS Online democratizes untargeted metabolomics analysis.
  • Eliminates the need for specialized bioinformatics expertise or software installation.
  • Facilitates comprehensive data analysis and visualization for broader scientific accessibility.