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Related Experiment Video

Updated: Dec 30, 2025

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS

Published on: March 14, 2013

Metabolomics Data Processing Using XCMS.

Xavier Domingo-Almenara¹, Gary Siuzdak^2,3

¹Scripps Center for Metabolomics, The Scripps Research Institute, La Jolla, CA, USA. xavier.domingoa@eurecat.org.

Methods in Molecular Biology (Clifton, N.J.)

|January 19, 2020

Summary

This summary is machine-generated.

XCMS is a widely used software for processing liquid chromatography-mass spectrometry (LC-MS) data. This chapter details its algorithms, parameter roles, and the enhanced features of XCMS Online.

Keywords:

Data processing Liquid chromatography Mass spectrometry Metabolomics XCMS

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

Published on: May 20, 2013

Area of Science:

Analytical Chemistry
Bioinformatics
Computational Biology

Background:

Liquid chromatography-mass spectrometry (LC-MS) generates complex datasets requiring specialized processing.
XCMS is a prevalent software solution for analyzing LC-MS data, available as an R package and online platform.
Understanding LC-MS data characteristics is crucial for effective data processing.

Purpose of the Study:

To provide an overview of LC-MS data and the necessity for processing software.
To explain the algorithms underpinning XCMS and the impact of user-defined parameters.
To introduce the advanced functionalities of the XCMS Online platform.

Main Methods:

Description of LC-MS data properties.
Explanation of XCMS algorithms and parameter settings.
Overview of XCMS Online features and capabilities.

Main Results:

Contextualization of LC-MS data processing needs.
Detailed explanation of XCMS algorithms and parameter influence.
Introduction to the extended capabilities of XCMS Online.

Conclusions:

XCMS is a vital tool for LC-MS data analysis.
User-defined parameters significantly influence XCMS data processing outcomes.
XCMS Online offers expanded functionalities for LC-MS data analysis.