Study of the Stability of Wine Samples for <sup>1</sup>H-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 classifica...
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| Format: | Article |
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MDPI AG
2023-08-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/16/5962 |
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| author | Martha E. García-Aguilera Ronna Delgado-Altamirano Nayelli Villalón Francisco Ruiz-Terán Mariana M. García-Garnica Irán Ocaña-Ríos Eduardo Rodríguez de San Miguel Nuria Esturau-Escofet |
| author_facet | Martha E. García-Aguilera Ronna Delgado-Altamirano Nayelli Villalón Francisco Ruiz-Terán Mariana M. García-Garnica Irán Ocaña-Ríos Eduardo Rodríguez de San Miguel Nuria Esturau-Escofet |
| author_sort | Martha E. García-Aguilera |
| collection | DOAJ |
| description | 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 <sup>1</sup>H-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. |
| first_indexed | 2024-03-10T23:43:11Z |
| format | Article |
| id | doaj.art-f493931c4017486d8e101072379ebbfd |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T23:43:11Z |
| publishDate | 2023-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-f493931c4017486d8e101072379ebbfd2023-11-19T02:22:31ZengMDPI AGMolecules1420-30492023-08-012816596210.3390/molecules28165962Study of the Stability of Wine Samples for <sup>1</sup>H-NMR Metabolomic Profile Analysis through Chemometrics MethodsMartha E. García-Aguilera0Ronna Delgado-Altamirano1Nayelli Villalón2Francisco Ruiz-Terán3Mariana M. García-Garnica4Irán Ocaña-Ríos5Eduardo Rodríguez de San Miguel6Nuria Esturau-Escofet7Instituto de Química, Universidad Nacional Autónoma de México, Ciudad de Mexico 04510, MexicoInstituto de Química, Universidad Nacional Autónoma de México, Ciudad de Mexico 04510, MexicoInstituto de Química, Universidad Nacional Autónoma de México, Ciudad de Mexico 04510, MexicoFacultad de Química, Universidad Nacional Autónoma de México, Ciudad de Mexico 04510, MexicoInstituto de Química, Universidad Nacional Autónoma de México, Ciudad de Mexico 04510, MexicoInstituto de Química, Universidad Nacional Autónoma de México, Ciudad de Mexico 04510, MexicoFacultad de Química, Universidad Nacional Autónoma de México, Ciudad de Mexico 04510, MexicoInstituto de Química, Universidad Nacional Autónoma de México, Ciudad de Mexico 04510, MexicoWine 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 <sup>1</sup>H-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.https://www.mdpi.com/1420-3049/28/16/5962red wine<sup>1</sup>H-NMRtemperature–time changesPCAASCAPARAFAC |
| spellingShingle | Martha E. García-Aguilera Ronna Delgado-Altamirano Nayelli Villalón Francisco Ruiz-Terán Mariana M. García-Garnica Irán Ocaña-Ríos Eduardo Rodríguez de San Miguel Nuria Esturau-Escofet Study of the Stability of Wine Samples for <sup>1</sup>H-NMR Metabolomic Profile Analysis through Chemometrics Methods Molecules red wine <sup>1</sup>H-NMR temperature–time changes PCA ASCA PARAFAC |
| title | Study of the Stability of Wine Samples for <sup>1</sup>H-NMR Metabolomic Profile Analysis through Chemometrics Methods |
| title_full | Study of the Stability of Wine Samples for <sup>1</sup>H-NMR Metabolomic Profile Analysis through Chemometrics Methods |
| title_fullStr | Study of the Stability of Wine Samples for <sup>1</sup>H-NMR Metabolomic Profile Analysis through Chemometrics Methods |
| title_full_unstemmed | Study of the Stability of Wine Samples for <sup>1</sup>H-NMR Metabolomic Profile Analysis through Chemometrics Methods |
| title_short | Study of the Stability of Wine Samples for <sup>1</sup>H-NMR Metabolomic Profile Analysis through Chemometrics Methods |
| title_sort | study of the stability of wine samples for sup 1 sup h nmr metabolomic profile analysis through chemometrics methods |
| topic | red wine <sup>1</sup>H-NMR temperature–time changes PCA ASCA PARAFAC |
| url | https://www.mdpi.com/1420-3049/28/16/5962 |
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