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Article

Nuclear Magnetic Resonance Metabolomics with Double Pulsed-Field-Gradient Echo and Automatized Solvent Suppression Spectroscopy for Multivariate Data Matrix Applied in Novel Wine and Juice Discriminant Analysis

by
José Enrique Herbert-Pucheta
1,2,
José Daniel Lozada-Ramírez
3,
Ana E. Ortega-Regules
4,
Luis Ricardo Hernández
3,* and
Cecilia Anaya de Parrodi
3,*
1
Consejo Nacional de Ciencia y Tecnología-Laboratorio Nacional de Investigación y Servicio Agroalimentario y Forestal, Universidad Autónoma Chapingo, Carretera México-Texcoco km 38.5, Chapingo, Estado de México 56230, Mexico
2
Departamento de Química Orgánica, Escuela Nacional de Ciencias Biológicas, Instituto Politécnico Nacional, Prolongación de Carpio y Plan de Ayala s/n, Colonia Santo Tomás, Ciudad de México 11340, Mexico
3
Departamento de Ciencias Químico Biológicas, Universidad de las Américas Puebla, San Andrés Cholula 72810, Mexico
4
Departamento de Ciencias de la Salud, Universidad de las Américas Puebla, San Andrés Cholula 72810, Mexico
*
Authors to whom correspondence should be addressed.
Molecules 2021, 26(14), 4146; https://doi.org/10.3390/molecules26144146
Submission received: 27 May 2021 / Revised: 21 June 2021 / Accepted: 23 June 2021 / Published: 7 July 2021
(This article belongs to the Special Issue Food Authentication, Tracing and Characterization: Novel Trends and Applications)
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Abstract

The quality of foods has led researchers to use various analytical methods to determine the amounts of principal food constituents; some of them are the NMR techniques with a multivariate statistical analysis (NMR-MSA). The present work introduces a set of NMR-MSA novelties. First, the use of a double pulsed-field-gradient echo (DPFGE) experiment with a refocusing band-selective uniform response pure-phase selective pulse for the selective excitation of a 5–10-ppm range of wine samples reveals novel broad 1H resonances. Second, an NMR-MSA foodomics approach to discriminate between wine samples produced from the same Cabernet Sauvignon variety fermented with different yeast strains proposed for large-scale alcohol reductions. Third a comparative study between a nonsupervised Principal Component Analysis (PCA), supervised standard partial (PLS-DA), and sparse (sPLS-DA) least squares discriminant analysis, as well as orthogonal projections to a latent structures discriminant analysis (OPLS-DA), for obtaining holistic fingerprints. The MSA discriminated between different Cabernet Sauvignon fermentation schemes and juice varieties (apple, apricot, and orange) or juice authentications (puree, nectar, concentrated, and commercial juice fruit drinks). The new pulse sequence DPFGE demonstrated an enhanced sensitivity in the aromatic zone of wine samples, allowing a better application of different unsupervised and supervised multivariate statistical analysis approaches.
Keywords: 1H-NMR; multivariate statistical analysis; wine; juices; NMR pulse sequence; Cabernet Sauvignon; Candida zemplinina; Saccharomyces Bayanus ex uvarum 1H-NMR; multivariate statistical analysis; wine; juices; NMR pulse sequence; Cabernet Sauvignon; Candida zemplinina; Saccharomyces Bayanus ex uvarum
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MDPI and ACS Style

Herbert-Pucheta, J.E.; Lozada-Ramírez, J.D.; Ortega-Regules, A.E.; Hernández, L.R.; Anaya de Parrodi, C. Nuclear Magnetic Resonance Metabolomics with Double Pulsed-Field-Gradient Echo and Automatized Solvent Suppression Spectroscopy for Multivariate Data Matrix Applied in Novel Wine and Juice Discriminant Analysis. Molecules 2021, 26, 4146. https://doi.org/10.3390/molecules26144146

AMA Style

Herbert-Pucheta JE, Lozada-Ramírez JD, Ortega-Regules AE, Hernández LR, Anaya de Parrodi C. Nuclear Magnetic Resonance Metabolomics with Double Pulsed-Field-Gradient Echo and Automatized Solvent Suppression Spectroscopy for Multivariate Data Matrix Applied in Novel Wine and Juice Discriminant Analysis. Molecules. 2021; 26(14):4146. https://doi.org/10.3390/molecules26144146

Chicago/Turabian Style

Herbert-Pucheta, José Enrique, José Daniel Lozada-Ramírez, Ana E. Ortega-Regules, Luis Ricardo Hernández, and Cecilia Anaya de Parrodi. 2021. "Nuclear Magnetic Resonance Metabolomics with Double Pulsed-Field-Gradient Echo and Automatized Solvent Suppression Spectroscopy for Multivariate Data Matrix Applied in Novel Wine and Juice Discriminant Analysis" Molecules 26, no. 14: 4146. https://doi.org/10.3390/molecules26144146

APA Style

Herbert-Pucheta, J. E., Lozada-Ramírez, J. D., Ortega-Regules, A. E., Hernández, L. R., & Anaya de Parrodi, C. (2021). Nuclear Magnetic Resonance Metabolomics with Double Pulsed-Field-Gradient Echo and Automatized Solvent Suppression Spectroscopy for Multivariate Data Matrix Applied in Novel Wine and Juice Discriminant Analysis. Molecules, 26(14), 4146. https://doi.org/10.3390/molecules26144146

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