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Anal Chim Acta. 2019 Dec 11;1088:99-106. doi: 10.1016/j.aca.2019.08.046. Epub 2019 Aug 21.

Metandem: An online software tool for mass spectrometry-based isobaric labeling metabolomics.

Author information

1
School of Pharmacy, University of Wisconsin, Madison, WI, 53705, USA.
2
BioinfoRx, Inc. Madison, WI, 53719, USA.
3
Department of Chemistry, University of Wisconsin, Madison, WI, 53706, USA.
4
School of Pharmacy, University of Wisconsin, Madison, WI, 53705, USA; IMSE and BME Faculty of Engineering and LKS Faculty of Medicine, The University of Hong Kong, HKSAR.
5
School of Pharmacy, University of Wisconsin, Madison, WI, 53705, USA; Department of Chemistry, University of Wisconsin, Madison, WI, 53706, USA. Electronic address: lingjun.li@wisc.edu.

Abstract

Mass spectrometry-based stable isotope labeling provides the advantages of multiplexing capability and accurate quantification but requires tailored bioinformatics tools for data analysis. Despite the rapid advancements in analytical methodology, it is often challenging to analyze stable isotope labeling-based metabolomics data, particularly for isobaric labeling using MS/MS reporter ions for quantification. We report Metandem, a novel online software tool for isobaric labeling-based metabolomics, freely available at http://metandem.com/web/. Metandem provides a comprehensive data analysis pipeline integrating feature extraction, metabolite quantification, metabolite identification, batch processing of multiple data files, online parameter optimization for custom datasets, data normalization, and statistical analysis. Systematic evaluation of the Metandem tool was demonstrated on UPLC-MS/MS, nanoLC-MS/MS, CE-MS/MS and MALDI-MS platforms, via duplex, 4-plex, 10-plex, and 12-plex isobaric labeling experiments and the application to various biological samples.

KEYWORDS:

DiLeu; Isobaric labeling; Metabolomics; Metandem; Software; Stable isotope labeling

PMID:
31623721
PMCID:
PMC6814207
[Available on 2020-12-11]
DOI:
10.1016/j.aca.2019.08.046

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