Tracing the origin of beer samples by NMR and chemometrics: Trappist beers as a case study |
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| Authors: | Luisa Mannina Riccarda Antiochia Stefania Cesa Antonio Magrì Donatella Capitani Anatoly P. Sobolev |
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| Affiliation: | 1. Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Università di Roma, Rome, Italy;2. Istituto di Metodologie Chimiche, CNR, Laboratorio di Risonanza Magnetica Nucleare “Annalaura Segre,”, Monterotondo, Rome, Italy;3. Dipartimento di Chimica, Sapienza Università di Roma, Rome, Italy |
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| Abstract: | An NMR and chemometric analytical approach to classify beers according to their brand identity was developed within the European TRACE project (FP6‐2003‐FOOD‐2‐A, contract number: 0060942). Rochefort 8 Trappist beers (47 samples), other Trappist beers (76 samples) and non‐Trappist beers (110 samples) were analyzed by 1H NMR spectroscopy. Selected NMR signals were measured and used to build classification models. Three different classification problems were identified, namely Trappist versus non‐Trappist, Rochefort versus Non‐Rochefort, and Rochefort 8 versus non‐Rochefort 8. In all the three cases, both a discriminant and a modeling approaches were followed, using partial least squares discriminant analysis (PLS‐DA) and soft independent modeling of class analogies (SIMCA), respectively, leading to very high classification accuracy as evaluated by external validation. Information regarding chemical composition was also obtained: Trappist beers contain a higher amount of formic and pyruvic acids and a lower amount of acetic acid and alanine with respect to non‐Trappist ones. Rochefort beers turned out to have also a higher content of propanol and isopentanol with respect to non‐Rochefort samples. Finally, Rochefort 8, shows the highest content of pyruvic acid and the lowest content of gallic, fumaric, acetic acids, adenosine, uridine, 2‐phenylethanol, GABA, and alanine. |
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| Keywords: | Beer authentication Nuclear magnetic resonance Partial least squares discriminant analysis Soft independent modeling of class analogies Trappist beer |
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