Abstract
Untargeted metabolomics approaches are emerging as powerful tools for the quality evaluation and authenticity of food and beverages and have been applied to wine science. However, most fail to report the method validation, quality assurance and/or quality control applied, as well as the assessment through the metabolomics-methodology pipeline. Knowledge of Mexican viticulture, enology and wine science remains scarce, thus untargeted metabolomics approaches arise as a suitable tool. The aim of this study is to validate an untargeted HS-SPME-GC-qTOF/MS method, with attention to data processing to characterize Cabernet Sauvignon wines from two vineyards and two vintages. Validation parameters for targeted methods are applied in conjunction with the development of a recursive analysis of data. The combination of some parameters for targeted studies (repeatability and reproducibility < 20% RSD; linearity > 0.99; retention-time reproducibility < 0.5% RSD; match-identification factor < 2.0% RSD) with recursive analysis of data (101 entities detected) warrants that both chromatographic and spectrometry-processing data were under control and provided high-quality results, which in turn differentiate wine samples according to site and vintage. It also shows potential biomarkers that can be identified. This is a step forward in the pursuit of Mexican wine characterization that could be used as an authentication tool.
Highlights
IntroductionKnowledge about food and beverage quality and authenticity grows
Plaza, Rocio Gil-Muñoz and FulvioAs demand increases, knowledge about food and beverage quality and authenticity grows
In order to validate the method, guidelines for targeted methods were included (Repeatability, Reproducibility, Linearity, limits of detection (LOD) and limit of quantification (LOQ)). These parameters had to be determined for each targeted metabolite, in untargeted methods it is suggested to select metabolites that are present in samples, have similar chemical properties and molecular mass and are distributed along the runtime of the acquisition method [10]
Summary
Knowledge about food and beverage quality and authenticity grows. Untargeted metabolomics approaches are emerging as powerful tools [1–3]. Metabolomics comprise the analysis of all metabolites (low-molecular-weight molecules) present in a cell, organism or system, accomplished preferentially, in a single analysis [4]. Metabolomics analysis represents a great challenge because of its premise, untargeted methods with the purpose of measuring as many metabolites as possible, while chemical identity is not necessary before data acquisition [5]. Targeted method guidelines are constantly updated; metabolomics method validation is complicated and revised guidelines of minimum reporting standards for untargeted studies are needed [6,7]. The metabolomics community is encouraging the implementation and communication of quality assurance and quality control in untargeted metabolomics studies [8–12]
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