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Automated Tools for the Analysis of 1D-NMR and 2D-NMR Spectra

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NMR-Based Metabolomics

Part of the book series: Methods in Molecular Biology ((MIMB,volume 2037))

Abstract

Nuclear magnetic resonance (NMR) spectroscopy is becoming increasingly automated. Most modern NMR spectrometers are now equipped with auto-tune/auto-match probes along with automated locking and shimming systems. Likewise, more and more instruments, especially for NMR-based metabolomics applications, are equipped with automated sample changers. All this instrumental automation allows NMR data to be collected at a rate of >100 samples/day. However, a continuing bottleneck in NMR-based metabolomics has been the time required to manually analyze and annotate the collected NMR spectra. In many cases, manual spectral annotation and analysis can take one or more hours per spectrum. Fortunately, over the past few years, several software tools have been developed that largely automate the spectral deconvolution or spectral annotation process. Using these tools requires that the samples must be prepared and the NMR spectra must be acquired in a very specific manner. In this chapter, we will describe the step-by-step preparation of biofluid samples along with the required protocols for acquiring optimal spectra for automated NMR metabolomics analysis. We will also discuss the use of three common tools (Chenomx NMR Suite, Bayesil, and COLMARm) for (semi-) automated profiling, and annotation of 1D- and 2D-NMR spectra of biofluids.

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Authors and Affiliations

  1. Department of Biological Sciences, University of Alberta, Edmonton, AB, Canada

    Matthias Lipfert, Manoj Kumar Rout, Mark Berjanskii & David S. Wishart

  2. Department of Computing Science, University of Alberta, Edmonton, AB, Canada

    David S. Wishart

Authors
  1. Matthias Lipfert
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  2. Manoj Kumar Rout
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  3. Mark Berjanskii
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  4. David S. Wishart
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Corresponding author

Correspondence to David S. Wishart .

Editor information

Editors and Affiliations

  1. Northwest Metabolomics Research Center, Mitochondria and Metabolism Center, Department of Anesthesiology and Pain Medicine, University of Washington, Seattle, WA, USA

    G. A. Nagana Gowda

  2. Northwest Metabolomics Research Center, Mitochondria and Metabolism Center, Department of Anesthesiology and Pain Medicine, University of Washington, Fred Hutch Cancer Research Center, Seattle, WA, USA

    Daniel Raftery

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Lipfert, M., Rout, M.K., Berjanskii, M., Wishart, D.S. (2019). Automated Tools for the Analysis of 1D-NMR and 2D-NMR Spectra. In: Gowda, G., Raftery, D. (eds) NMR-Based Metabolomics. Methods in Molecular Biology, vol 2037. Humana, New York, NY. https://doi.org/10.1007/978-1-4939-9690-2_24

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  • DOI: https://doi.org/10.1007/978-1-4939-9690-2_24

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  • Publisher Name: Humana, New York, NY

  • Print ISBN: 978-1-4939-9689-6

  • Online ISBN: 978-1-4939-9690-2

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