{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,3]],"date-time":"2026-10-03T03:20:51Z","timestamp":1790997651222,"version":"4.1.0"},"reference-count":38,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2025,12,24]],"date-time":"2025-12-24T00:00:00Z","timestamp":1766534400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001665","name":"Agence Nationale de la Recherche","doi-asserted-by":"publisher","award":["ANR-11-INBS-0010"],"award-info":[{"award-number":["ANR-11-INBS-0010"]}],"id":[{"id":"10.13039\/501100001665","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001665","name":"Agence Nationale de la Recherche","doi-asserted-by":"publisher","award":["ANR-21-ESRE-0035"],"award-info":[{"award-number":["ANR-21-ESRE-0035"]}],"id":[{"id":"10.13039\/501100001665","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001665","name":"Agence Nationale de la Recherche","doi-asserted-by":"publisher","award":["ANR-24-INBS-0012"],"award-info":[{"award-number":["ANR-24-INBS-0012"]}],"id":[{"id":"10.13039\/501100001665","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001665","name":"Agence Nationale de la Recherche","doi-asserted-by":"publisher","award":["ANR-21-CE21-0014"],"award-info":[{"award-number":["ANR-21-CE21-0014"]}],"id":[{"id":"10.13039\/501100001665","id-type":"DOI","asserted-by":"publisher"}]},{"name":"MSCA Action vWISE"},{"DOI":"10.13039\/501100023560","name":"Bioplatforms Australia","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100023560","id-type":"DOI","asserted-by":"crossref"}]},{"name":"South Australian State Government"},{"DOI":"10.13039\/100007585","name":"AWRI","doi-asserted-by":"crossref","id":[{"id":"10.13039\/100007585","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Wine, as a high-value product, is vulnerable to counterfeiting. To tackle increasingly sophisticated fraud, innovative analytical approaches are required. However, they must undergo rigorous validation. Proton nuclear magnetic resonance spectroscopy (1H-NMR) is intrinsically quantitative, reproducible, and fast, making it a promising tool for official control. This study presents the development and validation of a standardised and fully automated workflow for the quantification of 20 oenologically relevant compounds, including organic acids, sugars, alcohols, esters, phenolics, and an alkaloid. The method combines optimised sample preparation, external quantification standards, spectrometer calibration, and a dedicated R package (RnmrQuant1D) for fully automated spectral processing, enabling high-throughput and operator-independent analysis. Validation was performed under intermediate precision according to OIV metrological standards, evaluating accuracy, precision, robustness, limits of quantification, and measurement uncertainty. The results demonstrated excellent linearity, trueness, and reproducibility, matching the targeted analytical performance. Measurement uncertainties were estimated both by conventional linear modelling and by a dynamic approach better suited to detection limits. The workflow is easy to implement, requires minimal sample consumption, and substantially reduces operator bias. Beyond validating a robust method, this study provides a framework for harmonised, transferable 1H-NMR workflows that could support large-scale databases, integration with chemometric models, and ultimately, 1H-NMR\u2019s recognition as a relevant method for wine authentication and quality control. This work fills a crucial gap in wine analysis by uniting practical application and rigorous methods, enabling broader adoption in control laboratories worldwide.<\/jats:p>","DOI":"10.3390\/molecules31010065","type":"journal-article","created":{"date-parts":[[2025,12,24]],"date-time":"2025-12-24T12:22:27Z","timestamp":1766578947000},"page":"65","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["1H-NMR Analysis of Wine Metabolites: Method Development and Validation"],"prefix":"10.3390","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0009-0008-9519-4560","authenticated-orcid":false,"given":"Guillaume","family":"Leleu","sequence":"first","affiliation":[{"name":"Univ. Bordeaux, Bordeaux INP, INRAE, OENO, UMR 1366, ISVV, F-33140 Villenave d\u2019Ornon, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"R\u00e9mi","family":"Butelle","sequence":"additional","affiliation":[{"name":"Univ. Bordeaux, Bordeaux INP, INRAE, OENO, UMR 1366, ISVV, F-33140 Villenave d\u2019Ornon, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6687-7169","authenticated-orcid":false,"given":"Daniel","family":"Jacob","sequence":"additional","affiliation":[{"name":"INRAE, Univ. Bordeaux, Biologie du Fruit et Pathologie, UMR 1332, Centre INRAE de Nouvelle Aquitaine Bordeaux, F-33140 Villenave d\u2019Ornon, France"},{"name":"INRAE, CALIS\/PROBE Research Infrastructures, BIBS Facility, F-44300 Nantes, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lou-Ann","family":"Kurkiewicz","sequence":"additional","affiliation":[{"name":"Univ. Bordeaux, Bordeaux INP, INRAE, OENO, UMR 1366, ISVV, F-33140 Villenave d\u2019Ornon, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8569-3007","authenticated-orcid":false,"given":"Jean-Claude","family":"Boulet","sequence":"additional","affiliation":[{"name":"INRAE, Institut Agro Montpellier, Univ. Montpellier, SPO, UMR 1083, F-34060 Montpellier, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5687-9059","authenticated-orcid":false,"given":"Catherine","family":"Deborde","sequence":"additional","affiliation":[{"name":"INRAE, Univ. Bordeaux, Biologie du Fruit et Pathologie, UMR 1332, Centre INRAE de Nouvelle Aquitaine Bordeaux, F-33140 Villenave d\u2019Ornon, France"},{"name":"INRAE, CALIS\/PROBE Research Infrastructures, BIBS Facility, F-44300 Nantes, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Matthieu","family":"Dubernet","sequence":"additional","affiliation":[{"name":"Laboratoire Dubernet, 35 Rue de Combe du Meunier, 11100 Montredon-des-Corbi\u00e8res, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-9151-4973","authenticated-orcid":false,"given":"Laetitia","family":"Gaillard","sequence":"additional","affiliation":[{"name":"Service Commun des Laboratoires, 3 Avenue du Dr. Albert Schweitzer, F-33600 Pessac, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Antoine","family":"Galvan","sequence":"additional","affiliation":[{"name":"Service Commun des Laboratoires, 3 Avenue du Dr. Albert Schweitzer, F-33600 Pessac, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0755-145X","authenticated-orcid":false,"given":"Karen","family":"Gaudin","sequence":"additional","affiliation":[{"name":"Univ. Bordeaux, Bordeaux INP, INRAE, OENO, UMR 1366, ISVV, F-33140 Villenave d\u2019Ornon, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alexandra","family":"Goss\u00e9","sequence":"additional","affiliation":[{"name":"Les Grands Chais de France, 1 Rue de la Division Leclerc, F-67290 Petersbach, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Markus","family":"Herderich","sequence":"additional","affiliation":[{"name":"The University of Adelaide, Waite Research Institute, Urrbrae, SA 5064, Australia"},{"name":"The Australian Wine Research Institute, P.O. Box 46, Glenside, SA 5065, Australia"},{"name":"Metabolomics Australia, P.O. Box 46, Glenside, SA 5065, Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1144-3600","authenticated-orcid":false,"given":"Annick","family":"Moing","sequence":"additional","affiliation":[{"name":"INRAE, Univ. 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