Study of the Stability of Wine Samples for H-1-NMR Metabolomic Profile Analysis through Chemometrics Methods

Wine is a temperature, light, and oxygen-sensitive product, so its physicochemical characteristics can be modified by variations in temperature and time when samples are either sampled, transported, and/or analyzed. These changes can alter its metabolomic fingerprinting, impacting further classification tasks and quality/quantitative analyses. For these reasons, the aim of this work is to compare and analyze the information obtained by different chemometric methods used in a complementary form (PCA, ASCA, and PARAFAC) to study 1H-NMR spectra variations of four red wine samples kept at different temperatures and time lapses. In conjunction, distinctive changes in the spectra are satisfactorily tracked with each chemometric method. The chemometric analyses reveal variations related to the wine sample, temperature, and time, as well as the interactions among these factors. Moreover, the magnitude and statistical significance of the effects are satisfactorily accounted for by ASCA, while the time-related effects variations are encountered by PARAFAC modeling. Acetaldehyde, formic acid, polyphenols, carbohydrates, lactic acid, ethyl lactate, methanol, choline, succinic acid, proline, acetoin, acetic acid, 1,3-propanediol, isopentanol, and some amino acids are identified as some of the metabolites which present the most important variations.

Automated summary

Wine is sensitive to temperature, light, and oxygen, which can modify its physicochemical characteristics and metabolomic fingerprinting. In this study, different chemometric methods (PCA, ASCA, and PARAFAC) were used to analyze 1H-NMR spectra variations of red wine samples stored at different temperatures and time. The chemometric analyses successfully tracked changes related to wine sample, temperature, and time, and identified important metabolites showing significant variations.