<i>xcms</i> in Peak Form: Now Anchoring a Complete Metabolomics Data Preprocessing and Analysis Software Ecosystem

High-quality data preprocessing is essential for untargeted metabolomics experiments, where increasing data set scale and complexity demand adaptable, robust, and reproducible software solutions. Modern preprocessing tools must evolve to integrate seamlessly with downstream analysis platforms, ensuring efficient and streamlined workflows. Since its introduction in 2005, the <i>xcms</i> R package has become one of the most widely used tools for LC-MS data preprocessing. Developed through an open-source, community-driven approach, <i>xcms</i> maintains long-term stability while continuously expanding its capabilities and accessibility. We present recent advancements that position <i>xcms</i> as a central component of a modular and interoperable software ecosystem for metabolomics data analysis. Key improvements include enhanced scalability, enabling the processing of large-scale experiments with thousands of samples on standard computing hardware. These developments empower users to build comprehensive, customizable, and reproducible workflows tailored to diverse experimental designs and analytical needs. An expanding collection of tutorials, documentation, and teaching materials further supports both new and experienced users in leveraging broader R and Bioconductor ecosystems. These resources facilitate the integration of statistical modeling, visualization tools, and domain-specific packages, extending the reach and impact of <i>xcms</i> workflows. Together, these enhancements solidify <i>xcms</i> as a cornerstone of modern metabolomics research.

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Publication Details

Journal
Analytical Chemistry
Published
2025-12-08
DOI
https://doi.org/10.1021/acs.analchem.5c04338
Primary Topic
Metabolomics and Mass Spectrometry Studies
Type
article
Field-Weighted Citation Impact
0.00

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article

xcms in Peak Form: Now Anchoring a Complete Metabolomics Data Preprocessing and Analysis Software Ecosystem

Jan Stanstrup, Michael A. Witting, Mar Garcia‐Aloy, Steffen Neumann et al.
Analytical Chemistry
Metabolomics and Mass Spectrometry Studies
article

xcms in Peak Form: Now Anchoring a Complete Metabolomics Data Preprocessing and Analysis Software Ecosystem

Jan Stanstrup, Michael A. Witting, Mar Garcia‐Aloy, Steffen Neumann, Hendrik Treutler, William Kumler, Pablo Vangeenderhuysen, Carl F. Brunius, Johannes Rainer, Philippine Louail, Norman Storz
article en

Abstract

High-quality data preprocessing is essential for untargeted metabolomics experiments, where increasing data set scale and complexity demand adaptable, robust, and reproducible software solutions. Modern preprocessing tools must evolve to integrate seamlessly with downstream analysis platforms, ensuring efficient and streamlined workflows. Since its introduction in 2005, the <i>xcms</i> R package has become one of the most widely used tools for LC-MS data preprocessing. Developed through an open-source, community-driven approach, <i>xcms</i> maintains long-term stability while continuously expanding its capabilities and accessibility. We present recent advancements that position <i>xcms</i> as a central component of a modular and interoperable software ecosystem for metabolomics data analysis. Key improvements include enhanced scalability, enabling the processing of large-scale experiments with thousands of samples on standard computing hardware. These developments empower users to build comprehensive, customizable, and reproducible workflows tailored to diverse experimental designs and analytical needs. An expanding collection of tutorials, documentation, and teaching materials further supports both new and experienced users in leveraging broader R and Bioconductor ecosystems. These resources facilitate the integration of statistical modeling, visualization tools, and domain-specific packages, extending the reach and impact of <i>xcms</i> workflows. Together, these enhancements solidify <i>xcms</i> as a cornerstone of modern metabolomics research.

Analytical ChemistryVol. 97(50)
Fondazione Edmund Mach (IT), University of Copenhagen (DK), Eurac Research (IT), University of Washington (US), German Centre for Integrative Biodiversity Research (DE), Ghent University Hospital (BE), Helmholtz Zentrum München (DE), Weihenstephan-Triesdorf University of Applied Sciences (DE), Leibniz Institute of Plant Biochemistry (DE), Institute for Biomedicine (IT), The Metabolomics Innovation Centre (CA), Institute of Bioinformatics (IN), Food & Nutrition (NL), Technical University of Munich (DE), Chalmers University of Technology (SE), Friedrich Schiller University Jena (DE)
European Commission, German Network for Bioinformatics Infrastructure
Openalex Percentile: Top 65%
Metabolomics and Mass Spectrometry Studies
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