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Automated metabolite identification from biological fluid 1H NMR spectra

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Abstract

Introduction

Metabolite identification in biological samples using Nuclear Magnetic Resonance (NMR) spectra is a challenging task due to the complexity of the biological matrices.

Objectives

This paper introduces a new, automated computational scheme for the identification of metabolites in 1D 1H NMR spectra based on the Human Metabolome Database.

Methods

The methodological scheme comprises of the sequential application of preprocessing, data reduction, metabolite screening and combination selection.

Results

The proposed scheme has been tested on the 1D 1H NMR spectra of: (a) an amino acid mixture, (b) a serum sample spiked with the amino acid mixture, (c) 20 blood serum, (d) 20 human amniotic fluid samples, (e) 160 serum samples from publicly available database. The methodological scheme was compared against widely used software tools, exhibiting good performance in terms of correct assignment of the metabolites.

Conclusions

This new robust scheme accomplishes to automatically identify peak resonances in 1H-NMR spectra with high accuracy and less human intervention with a wide range of applications in metabolic profiling.

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Acknowledgements

This work was funded by a State Scholarships Foundation (IKY) Fellowship of Excellence for postgraduate studies in Greece—Siemens Program. The authors confirm that the funder had no influence over the study design, content of the paper, or selection of this journal.

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Authors and Affiliations

  1. School of Electrical and Computer Engineering, National Technical University of Athens, 9 Iroon Polytechniou str., 15780, Athens, Greece

    Arianna Filntisi & George K. Matsopoulos

  2. Institute of Biology, Medicinal Chemistry and Biotechnology, National Hellenic Research Foundation, 48 Vas. Constantinou Ave., 11635, Athens, Greece

    Charalambos Fotakis & Panagiotis Zoumpoulakis

  3. Department of Biomedical Engineering, Technological Educational Institute of Athens, 17 Ag. Spyridonos Street, 12243, Athens, Greece

    Pantelis Asvestas & Dionisis Cavouras

Authors
  1. Arianna Filntisi
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  2. Charalambos Fotakis
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  3. Pantelis Asvestas
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  4. George K. Matsopoulos
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  5. Panagiotis Zoumpoulakis
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  6. Dionisis Cavouras
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Corresponding author

Correspondence to Panagiotis Zoumpoulakis.

Additional information

Binary file freely available for download at http://biomig.ntua.gr/downloads/software/MIDTool.zip.

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Filntisi, A., Fotakis, C., Asvestas, P. et al. Automated metabolite identification from biological fluid 1H NMR spectra. Metabolomics 13, 146 (2017). https://doi.org/10.1007/s11306-017-1286-8

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