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Application of NMR and Chemometrics for the Profiling and Classification of Ale and Lager American Craft Beer

In this paper, Nuclear Magnetic Resonance spectroscopy (NMR)-based metabolomics were applied for the discrimination of ale and lager craft American beers. A modified pulse sequence that allows the efficient suppression of the water and ethanol peaks was used to achieve high-quality spectra with mini...

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Autores principales: Vasas, Morgan, Tang, Fenfen, Hatzakis, Emmanuel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8069586/
https://www.ncbi.nlm.nih.gov/pubmed/33918551
http://dx.doi.org/10.3390/foods10040807
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author Vasas, Morgan
Tang, Fenfen
Hatzakis, Emmanuel
author_facet Vasas, Morgan
Tang, Fenfen
Hatzakis, Emmanuel
author_sort Vasas, Morgan
collection PubMed
description In this paper, Nuclear Magnetic Resonance spectroscopy (NMR)-based metabolomics were applied for the discrimination of ale and lager craft American beers. A modified pulse sequence that allows the efficient suppression of the water and ethanol peaks was used to achieve high-quality spectra with minimal sample preparation. The initial chemometrics analysis generated models of low predictive power, indicating the high variability in the groups. Due to this variability, we tested the effect of various data pretreatment and chemometrics approaches to improve the model’s performance. Spectral alignment was found to improve the classification significantly, while the type of normalization also played an important role. NMR combined with statistical and machine-learning techniques such as orthogonal projection to latent structures discriminant analysis (OPLS-DA) and random forest was able to discriminate between ale and lager beers, thus providing an important tool for the quality control and analysis of these products.
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spelling pubmed-80695862021-04-26 Application of NMR and Chemometrics for the Profiling and Classification of Ale and Lager American Craft Beer Vasas, Morgan Tang, Fenfen Hatzakis, Emmanuel Foods Article In this paper, Nuclear Magnetic Resonance spectroscopy (NMR)-based metabolomics were applied for the discrimination of ale and lager craft American beers. A modified pulse sequence that allows the efficient suppression of the water and ethanol peaks was used to achieve high-quality spectra with minimal sample preparation. The initial chemometrics analysis generated models of low predictive power, indicating the high variability in the groups. Due to this variability, we tested the effect of various data pretreatment and chemometrics approaches to improve the model’s performance. Spectral alignment was found to improve the classification significantly, while the type of normalization also played an important role. NMR combined with statistical and machine-learning techniques such as orthogonal projection to latent structures discriminant analysis (OPLS-DA) and random forest was able to discriminate between ale and lager beers, thus providing an important tool for the quality control and analysis of these products. MDPI 2021-04-09 /pmc/articles/PMC8069586/ /pubmed/33918551 http://dx.doi.org/10.3390/foods10040807 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Vasas, Morgan
Tang, Fenfen
Hatzakis, Emmanuel
Application of NMR and Chemometrics for the Profiling and Classification of Ale and Lager American Craft Beer
title Application of NMR and Chemometrics for the Profiling and Classification of Ale and Lager American Craft Beer
title_full Application of NMR and Chemometrics for the Profiling and Classification of Ale and Lager American Craft Beer
title_fullStr Application of NMR and Chemometrics for the Profiling and Classification of Ale and Lager American Craft Beer
title_full_unstemmed Application of NMR and Chemometrics for the Profiling and Classification of Ale and Lager American Craft Beer
title_short Application of NMR and Chemometrics for the Profiling and Classification of Ale and Lager American Craft Beer
title_sort application of nmr and chemometrics for the profiling and classification of ale and lager american craft beer
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8069586/
https://www.ncbi.nlm.nih.gov/pubmed/33918551
http://dx.doi.org/10.3390/foods10040807
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