Skip to main content
SpringerLink
Log in

Applying NMR compound identification using NMRfilter to match predicted to experimental data

  • Short Communication
  • Published:
Metabolomics Aims and scope Submit manuscript

Abstract

Introduction

Metabolomics is the approach of choice to guide the understanding of biological systems and its molecular intricacies, but compound identification is yet a bottleneck to be overcome.

Objective

To assay the use of NMRfilter for confidence compound identification based on chemical shift predictions for different datasets.

Results

We found comparable results using the lead tool COLMAR and NMRfilter. Then, we successfully assayed the use of HMBC to add confidence to the identified compounds.

Conclusions

NMRfilter is currently under development to become a stand-alone interactive software for high-confidence NMR compound identification and this communication gathers part of its application capabilities.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2

Data availability

The sample data used are available in the github repository at https://github.com/stefhk3/nmrfilterprojects.

References

  • Bingol, K., Li, D.-W., Bruschweiler-Li, L., Cabrera, O., Megraw, T., Zhang, F., & Brüschweiler, R. (2015). Unified 13C-1H HSQC metabolomics database with isomer-specific query for the analysis of complex metabolite mixtures by NMR. ACS Chemical Biology, 10, 452–459.

    Article  CAS  Google Scholar 

  • Hubert, J., Nuzillard, J.-M., & Renault, J.-H. (2017). Dereplication strategies in natural product research: How many tools and methodologies behind the same concept? Phytochemistry Reviews, 16, 55–95.

    Article  CAS  Google Scholar 

  • Kuhn, S., Colreavy-Donnelly, S., de Souza, J. S., & Borges, R. M. (2019). An integrated approach for mixture analysis using MS and NMR techniques. Faraday Discussions, 218, 339–353.

    Article  CAS  Google Scholar 

  • Kuhn, S., & Johnson, S. R. (2019). Stereo-aware extension of HOSE codes. ACS Omega, 4(4), 7323–7329.

    Article  CAS  Google Scholar 

  • Kuhn, S., & Schlörer, N. E. (2015). Facilitating quality control for spectra assignments of small organic molecules: Nmrshiftdb2 – a free in-house NMR database with integrated LIMS for academic service laboratories. Magnetic Resonance in Chemistry, 53, 582–589.

    Article  CAS  Google Scholar 

  • Wishart, D. S. (2019). NMR metabolomics: A look ahead. Journal of Magnetic Resonance, 306, 155–161.

    Article  CAS  Google Scholar 

Download references

Acknowledgements

The authors wish to thank the CCRC NMR facility and prof. Dr Arthur S. Edison for the NMR data and Nils Schlörer and the NMR lab at Universität zu Köln for support over many years.

Author information

Authors and Affiliations

  1. School of Computer Science and Informatics, De Montfort University, The Gateway, Leicester, LE1 9BH, UK

    Stefan Kuhn & Simon Colreavy-Donnelly

  2. Walter Mors Institute of Research on Natural Products, Federal University of Rio de Janeiro, Rio de Janeiro, Brazil

    Lucas Eliseu de Andrade Silva Quaresma, Ezequiel de Andrade Silva Quaresma & Ricardo Moreira Borges

Authors
  1. Stefan Kuhn
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Simon Colreavy-Donnelly
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Lucas Eliseu de Andrade Silva Quaresma
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Ezequiel de Andrade Silva Quaresma
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Ricardo Moreira Borges
    View author publications

    You can also search for this author in PubMed Google Scholar

Contributions

SK and RMB conceived this demonstration. SCD conducted part of the programing part of NMRfilter. LWASQ and EZASQ contributed with experiments. All authors read and approved the manuscript.

Corresponding author

Correspondence to Ricardo Moreira Borges.

Additional information

Publisher's Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Electronic supplementary material

Below is the link to the electronic supplementary material.

Electronic supplementary material 1 (XLSX 21 kb)

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Kuhn, S., Colreavy-Donnelly, S., de Andrade Silva Quaresma, L.E. et al. Applying NMR compound identification using NMRfilter to match predicted to experimental data. Metabolomics 16, 123 (2020). https://doi.org/10.1007/s11306-020-01748-1

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s11306-020-01748-1

Keywords

Search

Navigation