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Tracing the origin of beer samples by NMR and chemometrics: Trappist beers as a case study
Author(s) -
Mannina Luisa,
Marini Federico,
Antiochia Riccarda,
Cesa Stefania,
Magrì Antonio,
Capitani Donatella,
Sobolev Anatoly P.
Publication year - 2016
Publication title -
electrophoresis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.666
H-Index - 158
eISSN - 1522-2683
pISSN - 0173-0835
DOI - 10.1002/elps.201600082
Subject(s) - chemistry , chemometrics , partial least squares regression , chromatography , statistics , mathematics
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 1 H 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.