Multivariate spectroscopy for targeting phenolic choreography in wine with A-TEEM^TM and NMR crosscheck non-targeted metabolomics

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, C.P. 56230, Chapingo, Estado de México, Mexico
² Consejo Mexicano Vitivinícola A.C. Montecito No 38 Piso 15 Despacho 22 – WTC México, C.P. 03810, Ciudad de México, Mexico
³ Intercovamex, Nueva China No. 400 Colonia Rincón del Valle, C.P. 62240, Cuernavaca, Morelos, Mexico
⁴ Horiba Scientific, 3880 Park Avenue Edison, NJ 08820. United States of America
⁵ Finca Sala-Vivé – Freixenet, Carretera San Juan del Río Cadereyta, Km 40.5, Colonia los Pérez Ezequiel Montes, Querétaro, Mexico
⁶ Departamento de Química Orgánica, Escuela Nacional de Ciencias Biológicas, Instituto Politécnico Nacional. Prolongación de Carpio y Plan de Ayala s/n, Colonia Santo Tomás, 11340 Ciudad de México, Mexico

Abstract

Present work comprises the use of different multivariate spectroscopic methods for tracking novel metabolomics signatures related to red wine chemistry. It is presented for the first time the proton nuclear magnetic resonance metabolomics fingerprint of a monovarietal Mexican Merlot, obtained with acquisition improvements recently proposed to the OIV Methods of Analysis sub-commission. Effective multi-presaturation solvent schemes have revealed a rich (poly)-phenolics aromatic region, so far not exploited for wine-fingerprinting or – targeted profiling routines. It is presented as well for the first time the use of simultaneous absorbance-transmission and fluorescence excitation-emission matrix “push-one-bottom” method (A-TEEM^TM) at specific chemical conditions for a rapid, effective and high-sensitivity characterization of phenolic choreography in wines, as novel observables to quantify oenological practices and aging.