Identification and quantitative measurement of pyroglutamic acid in ¹H NMR spectra of wine

dc.contributor.authorWatson, F.T.
dc.contributor.authorNilsson, M.
dc.contributor.authorHerderich, M.
dc.contributor.authorTorres, A.
dc.contributor.authorPrice, W.S.
dc.contributor.authorMorris, G.A.
dc.date.issued2025
dc.descriptionAvailable online 15 March 2025
dc.description.abstractProton NMR is one of the key analytical technologies in the field of metabolomics, as it allows one to combine untargeted, targeted, and quantitative metabolite measurements. One of NMR's greatest strengths is the ability to unambiguously identify compounds when present at mg/L concentrations, without the use of expensive or hard-to-source reference compounds. Furthermore, identification can be performed non-destructively on complex samples without the need for further sample preparation and isolation. Here, we describe a series of NMR experiments and data processing techniques to unambiguously identify the metabolite pyroglutamic acid (pGlu) in wine samples, without prior enrichment or separation from matrix compounds and other metabolites typically present in wine. Subsequently, the concentration of pGlu in 100 Australian wines was determined using standard NMR protocols. Statistical analysis demonstrated that occurrence of pGlu is associated with glutamic acid, is linked to vintage conditions and accumulated heat over the growing season, and is negatively associated with rainfall during the growing season. Overall, the results establish the presence and typical concentrations of the amino acid metabolite pGlu in Australian wine.
dc.description.statementofresponsibilityFlynn T. Watson, Mathias Nilsson, Markus Herderich, Allan Torres, William S. Price, Gareth A. Morris
dc.identifier.citationFood Research International, 2025; 209:116247-1-116247-1=9
dc.identifier.doi10.1016/j.foodres.2025.116247
dc.identifier.issn0963-9969
dc.identifier.issn1873-7145
dc.identifier.orcidHerderich, M. [0000-0002-4136-8886]
dc.identifier.urihttps://hdl.handle.net/2440/144861
dc.language.isoen
dc.publisherElsevier
dc.relation.granthttp://purl.org/au-research/grants/arc/LE0347746
dc.relation.granthttp://purl.org/au-research/grants/arc/LE130100199
dc.relation.granthttp://purl.org/au-research/grants/arc/IC170100008
dc.relation.granthttp://purl.org/au-research/grants/arc/IE240100040
dc.rights© 2025 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
dc.source.urihttps://doi.org/10.1016/j.foodres.2025.116247
dc.subjectNMR; Wine; Metabolomics; Pure shift; Ultra-selective; Pyroglutamic acid; GEMSTONE; STOCS
dc.subject.meshPyrrolidonecarboxylic Acid
dc.subject.meshGlutamic Acid
dc.subject.meshMagnetic Resonance Spectroscopy
dc.subject.meshWine
dc.subject.meshAustralia
dc.subject.meshMetabolomics
dc.subject.meshProton Magnetic Resonance Spectroscopy
dc.titleIdentification and quantitative measurement of pyroglutamic acid in ¹H NMR spectra of wine
dc.title.alternativeIdentification and quantitative measurement of pyroglutamic acid in 1H NMR spectra of wine
dc.typeJournal article
pubs.publication-statusPublished

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