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Bio- and Chemoinformatics Approaches for Metabolomics Data Analysis

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Metabolic Profiling

Part of the book series: Methods in Molecular Biology ((MIMB,volume 1738))

Abstract

Metabolomics data analysis includes several repetitive tasks, including data sorting, calculation of exact masses or other physicochemical properties, or searching for identifiers in different databases. Several of these tasks can be automated using command line tools or short scripts in different scripting languages like Perl, Python, or R. This chapter presents simple solutions and short scripts written in R that can be used for the interaction with specific web services or for the calculation of physicochemical properties or molecular formulae.

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Author information

Authors and Affiliations

  1. Research Unit Analytical BioGeoChemistry, Helmholtz Zentrum München – German Research Center for Environmental Health, Neuherberg, Germany

    Michael Witting

  2. Chair of Analytical Analytical Food Chemistry, Wissenschaftszentrum Weihenstephan für Ernährung, Landnutzung und Umwelt, Technische Universität München, Freising, Germany

    Michael Witting

Authors
  1. Michael Witting
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Correspondence to Michael Witting .

Editor information

Editors and Affiliations

  1. Department of Chemistry, Aristotle University of Thessaloniki, Thessaloniki, Greece

    Georgios A. Theodoridis

  2. School of Medicine, Aristotle University of Thessaloniki, Thessaloniki, Greece

    Helen G. Gika

  3. Department of Surgery and Cancer, Imperial College London, London, United Kingdom

    Ian D. Wilson

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Witting, M. (2018). Bio- and Chemoinformatics Approaches for Metabolomics Data Analysis. In: Theodoridis, G., Gika, H., Wilson, I. (eds) Metabolic Profiling. Methods in Molecular Biology, vol 1738. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-7643-0_4

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  • DOI: https://doi.org/10.1007/978-1-4939-7643-0_4

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  • Publisher Name: Humana Press, New York, NY

  • Print ISBN: 978-1-4939-7642-3

  • Online ISBN: 978-1-4939-7643-0

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