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Decomposing the molecular complexity of brewing
The compositional space of a set of 120 diverse beer samples was profiled by rapid flow-injection analysis (FIA) Fourier transform ion cyclotron mass spectrometry (FTICR-MS). By the unrivaled mass resolution, it was possible to uncover and assign compositional information to thousands of yet unknown...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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Nature Publishing Group UK
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7441322/ https://www.ncbi.nlm.nih.gov/pubmed/32885047 http://dx.doi.org/10.1038/s41538-020-00070-3 |
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author | Pieczonka, Stefan A. Lucio, Marianna Rychlik, Michael Schmitt-Kopplin, Philippe |
author_facet | Pieczonka, Stefan A. Lucio, Marianna Rychlik, Michael Schmitt-Kopplin, Philippe |
author_sort | Pieczonka, Stefan A. |
collection | PubMed |
description | The compositional space of a set of 120 diverse beer samples was profiled by rapid flow-injection analysis (FIA) Fourier transform ion cyclotron mass spectrometry (FTICR-MS). By the unrivaled mass resolution, it was possible to uncover and assign compositional information to thousands of yet unknown metabolites in the beer matrix. The application of several statistical models enabled the assignment of different molecular pattern to certain beer attributes such as the beer type, the way of adding hops and the grain used. The dedicated van Krevelen diagrams and mass difference networks displayed the structural connectivity of the annotated sum formulae. Thereby it was possible to provide a base of knowledge of the beer metabolome far above database-dependent annotations. Typical metabolic signatures for beer types, which reflect differences in ingredients and ways of brewing, could be extracted. Besides, the complexity of isomeric compounds, initially profiled as single mass values in fast FIA-FTICR-MS, was resolved by selective UHPLC-ToF-MS(2) analysis. Thereby structural hypotheses based on FTICR’s sum formulae could be confirmed. Benzoxazinoid hexosides deriving from the wheat’s secondary metabolism were uncovered as suitable marker substances for the use of whole wheat grains, in contrast to merely wheat starch or barley. Furthermore, it was possible to describe Hydroxymethoxybenzoxazinone(HMBOA)-hexosesulfate as a hitherto unknown phytoanticipin derivative in wheat containing beers. These findings raise the potential of ultrahigh resolution mass spectrometry for rapid quality control and inspection purposes as well as deep metabolic profiling, profound search for distinct hidden metabolites and classification of archeological beer samples. |
format | Online Article Text |
id | pubmed-7441322 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-74413222020-09-02 Decomposing the molecular complexity of brewing Pieczonka, Stefan A. Lucio, Marianna Rychlik, Michael Schmitt-Kopplin, Philippe NPJ Sci Food Article The compositional space of a set of 120 diverse beer samples was profiled by rapid flow-injection analysis (FIA) Fourier transform ion cyclotron mass spectrometry (FTICR-MS). By the unrivaled mass resolution, it was possible to uncover and assign compositional information to thousands of yet unknown metabolites in the beer matrix. The application of several statistical models enabled the assignment of different molecular pattern to certain beer attributes such as the beer type, the way of adding hops and the grain used. The dedicated van Krevelen diagrams and mass difference networks displayed the structural connectivity of the annotated sum formulae. Thereby it was possible to provide a base of knowledge of the beer metabolome far above database-dependent annotations. Typical metabolic signatures for beer types, which reflect differences in ingredients and ways of brewing, could be extracted. Besides, the complexity of isomeric compounds, initially profiled as single mass values in fast FIA-FTICR-MS, was resolved by selective UHPLC-ToF-MS(2) analysis. Thereby structural hypotheses based on FTICR’s sum formulae could be confirmed. Benzoxazinoid hexosides deriving from the wheat’s secondary metabolism were uncovered as suitable marker substances for the use of whole wheat grains, in contrast to merely wheat starch or barley. Furthermore, it was possible to describe Hydroxymethoxybenzoxazinone(HMBOA)-hexosesulfate as a hitherto unknown phytoanticipin derivative in wheat containing beers. These findings raise the potential of ultrahigh resolution mass spectrometry for rapid quality control and inspection purposes as well as deep metabolic profiling, profound search for distinct hidden metabolites and classification of archeological beer samples. Nature Publishing Group UK 2020-08-20 /pmc/articles/PMC7441322/ /pubmed/32885047 http://dx.doi.org/10.1038/s41538-020-00070-3 Text en © The Author(s) 2020 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Pieczonka, Stefan A. Lucio, Marianna Rychlik, Michael Schmitt-Kopplin, Philippe Decomposing the molecular complexity of brewing |
title | Decomposing the molecular complexity of brewing |
title_full | Decomposing the molecular complexity of brewing |
title_fullStr | Decomposing the molecular complexity of brewing |
title_full_unstemmed | Decomposing the molecular complexity of brewing |
title_short | Decomposing the molecular complexity of brewing |
title_sort | decomposing the molecular complexity of brewing |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7441322/ https://www.ncbi.nlm.nih.gov/pubmed/32885047 http://dx.doi.org/10.1038/s41538-020-00070-3 |
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