NMR-Based Metabolomics of Food

A special issue of Metabolites (ISSN 2218-1989). This special issue belongs to the section "Food Metabolomics".

Deadline for manuscript submissions: closed (28 February 2021) | Viewed by 3603

Special Issue Editors


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Guest Editor
Department of Food Science, Aarhus University, 8000 Aarhus, Denmark
Interests: food science; foodomics; metabolomics; nuclear magnetic resonance; nutrition and health; muscle metabolism
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Guest Editor
Department of Life Sciences, University of Coimbra - Centre for Functional Ecology, Coimbra, Portugal
Interests: aquaculture; metabolomics; nuclear magnetic resonance (NMR); nutrition; fish metabolism; stable isotopes (2H; 13C)

Special Issue Information

Foods contain a vast amount of metabolites; approximately 25,000 metabolites originating from foods have been identified. Consequently, analyses covering a wide range of metabolites are of great interest in food and nutrition research, where we aim to decipher the links between food constituents and foods’ health-promoting potential. Additionally, in primary food production there is an utmost need for efficient analyses to explore and identify the effects of production factors, pre- and postharvest handling, and slaughter procedures on foods’ attributes. Likewise, in food processing and manufacturing, it is essential to monitor changes in the content of intrinsic metabolites or metabolites generated during processing and/or through the addition of ingredients.

Nuclear magnetic resonance (NMR) spectroscopy is the analytical technique that has grounded the metabolomics discipline. The nonselectively of 1H NMR spectroscopy makes it a unique tool for metabolomics approaches of an explorative nature. Furthermore, NMR spectroscopy has gained popularity in food science, where it finds many relevant applications for scrutinizing a variety of complex foods based on both 1H NMR spectroscopy and a variety of other nuclei, including, among others, 13C and 31P spectroscopy.

This Special Issue highlights and embraces an analysis of foods using NMR-based metabolomics techniques. Current challenges for NMR-based metabolomics studies of foods include sample preparation methodologies for solid, semisolid, and liquid phase analyses; sensitivity and dynamic range optimization; the development of strategies to overcome overlapping signals; quantification, including the development of automated processes; data handling; the development of real-time monitoring approaches; as well as development of methods for authenticity purposes.

Prof. Dr. Hanne Christine Bertram
Guest Editor

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Published Papers (1 paper)

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16 pages, 1597 KiB  
Article
Comparison of Regular, Pure Shift, and Fast 2D NMR Experiments for Determination of the Geographical Origin of Walnuts
by Stephanie Watermann, Caroline Schmitt, Tobias Schneider and Thomas Hackl
Metabolites 2021, 11(1), 39; https://doi.org/10.3390/metabo11010039 - 08 Jan 2021
Cited by 9 | Viewed by 2661
Abstract
1H NMR spectroscopy, in combination with chemometric methods, was used to analyze the methanol/acetonitrile (1:1) extract of walnut (Juglans Regia L.) regarding the geographical origin of 128 authentic samples from different countries (France, Germany, China) and harvest years (2016–2019). Due to [...] Read more.
1H NMR spectroscopy, in combination with chemometric methods, was used to analyze the methanol/acetonitrile (1:1) extract of walnut (Juglans Regia L.) regarding the geographical origin of 128 authentic samples from different countries (France, Germany, China) and harvest years (2016–2019). Due to the large number of different metabolites within the acetonitrile/methanol extract, the one-dimensional (1D) 1H NOESY (nuclear Overhauser effect spectroscopy) spectra suffer from strongly overlapping signals. The identification of specific metabolites and statistical analysis are complicated. The use of pure shift 1H NMR spectra such as PSYCHE (pure shift yielded by chirp excitation) or two-dimensional ASAP-HSQC (acceleration by sharing adjacent polarization-heteronuclear single quantum correlation) spectra for multivariate analysis to determine the geographical origin of foods may be a promising method. Different types of NMR spectra (1D 1H NOESY, PSYCHE, and ASAP-HSQC) were acquired for each of the 128 walnut samples and the results of the statistical analysis were compared. A support vector machine classifier was applied for differentiation of samples from Germany/China, France/Germany, and France/China. The models obtained by conduction of a repeated nested cross-validation showed accuracies from 58.9% (±1.3%) to 95.9% (±0.8%). The potential of the 1H-13C HSQC as a 2D NMR experiment for metabolomics studies was shown. Full article
(This article belongs to the Special Issue NMR-Based Metabolomics of Food)
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