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Color coded visualization of Table S2 included in the Supplementary Materials showing the metabolites detected by NMR and targeted GC-MS for cellars FB (left) and ICVV (right). The color gradient was individualized for the range of detection of each metabolite. Numbers at the end of the sample acronyms represent the sampling month. Targeted GC-MS metabolites are indicated with an asterisk.
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Wine origin and ageing are two factors related to wine quality which in turn is associated to wine metabolome. Currently, new metabolomic techniques and proper statistics procedures allow accurate profiling of wine metabolome. Thus, the main goal was to evaluate different metabolomic methodologies on their ability to provide patterns on the wine me...
Citations
... Aldehydes often provide aging aromas unrelated to oak aging. During bottle aging, furan sotolon is formed by condensation of alpha-keto butyric acid and acetaldehyde or by degradation of ascorbic acid by ethanol [7], which has a strong "roast", "caramel", and "curry" odour [59]. It is often considered a sign of premature oxidation of wine [7,58], producing a "rancid" odour at higher concentrations [59]. ...
... During bottle aging, furan sotolon is formed by condensation of alpha-keto butyric acid and acetaldehyde or by degradation of ascorbic acid by ethanol [7], which has a strong "roast", "caramel", and "curry" odour [59]. It is often considered a sign of premature oxidation of wine [7,58], producing a "rancid" odour at higher concentrations [59]. Additionally, acetaldehyde is an important intermediate in chemical reactions during the aging of red wine, which can mediate the condensation reaction between anthocyanins and flavanols, reducing acetaldehyde content [39]. ...
The wine flavour profile directly determines the overall quality of wine and changes significantly during bottle aging. Understanding the mechanism of flavour evolution during wine bottle aging is important for controlling wine quality through cellar management. This literature review summarises the changes in volatile compounds and non-volatile compounds that occur during wine bottle aging, discusses chemical reaction mechanisms, and outlines the factors that may affect this evolution. This review aims to provide a deeper understanding of bottle aging management and to identify the current literature gaps for future research.
... Another methodology based on HRAM analysis was developed using targeted and untargeted screening strategies to discover potential biomarkers for the reliable detection of food product adulteration [28][29][30]. Many other studies from various research fields have also benefited from combining MS-based data from targeted and untar-geted approaches [31][32][33][34][35][36][37][38][39][40][41] and even NMR-targeted data with MS-untargeted analysis [42]. Melnik et al. (2017), for example, developed a platform coupling targeted and untargeted metabolomics via splitting the flow from one UPLC into an orbitrap DDA-based discovery and a triple-quadrupole (TQ) MRM quantitation method to study the association between the metabolome and microbiome of human fecal samples [43]. ...
Untargeted and targeted approaches are the traditional metabolomics workflows acquired for a wider understanding of the metabolome under focus. Both approaches have their strengths and weaknesses. The untargeted, for example, is maximizing the detection and accurate identification of thousands of metabolites, while the targeted is maximizing the linear dynamic range and quantification sensitivity. These workflows, however, are acquired separately, so researchers compromise either a low-accuracy overview of total molecular changes (i.e., untargeted analysis) or a detailed yet blinkered snapshot of a selected group of metabolites (i.e., targeted analysis) by selecting one of the workflows over the other. In this review, we present a novel single injection simultaneous quantitation and discovery (SQUAD) metabolomics that combines targeted and untargeted workflows. It is used to identify and accurately quantify a targeted set of metabolites. It also allows data retro-mining to look for global metabolic changes that were not part of the original focus. This offers a way to strike the balance between targeted and untargeted approaches in one single experiment and address the two approaches’ limitations. This simultaneous acquisition of hypothesis-led and discovery-led datasets allows scientists to gain more knowledge about biological systems in a single experiment.
... Another methodology based on HRAM analysis was developed using targeted and untargeted screening strategies to discover potential biomarkers for the reliable detection of food product adulteration [54][55][56]. Many other studies from various research fields have also benefited from combining MS-based data from targeted and untargeted approaches [57][58][59][60][61][62][63][64][65][66][67], and even NMR-targeted data with MS-untargeted analysis [68]. Melnik et al. 2017, for example, developed a platform coupling targeted and untargeted metabolomics via splitting the flow from one UPLC into an orbitrap DDAbased discovery and a triple-quadrupole (TQ) MRM quantitation method to study the association between the metabolome and microbiome of human fecal samples [69]. ...
Untargeted and targeted approaches are the traditional metabolomics workflows acquired for a wider understanding of the metabolome under focus. Both approaches have their strengths and weaknesses. The untargeted, for example, is maximizing the detection and accurate identification of thousands of metabolites, while the targeted is maximizing the linear dynamic range and quantification sensitivity. These workflows, however, are acquired separately, so researchers compromise either a low-accuracy overview of total molecular changes (i.e., untargeted analysis) or a detailed yet blinkered snapshot of a selected group of metabolites (i.e., targeted analysis) by selecting one of the workflows over the other. In this review, we present a novel single injection simultaneous quantitation and discovery (SQUAD) metabolomics that combines targeted and untargeted workflows. It is used to identify and accurately quantify a targeted set of metabolites. It also allows data retro-mining to look for global metabolic changes that were not part of the original focus. This offers a way to strike the balance between targeted and untargeted approaches in one single experiment and address the two’s limitations. This simultaneous acquisition of hypothesis-led and discovery-led datasets allows scientists to gain more knowledge about biological systems in a single experiment.
... Innovative analytical techniques are always required and it is only through the careful combination of various technologies that subtle differences between wines can be revealed (Valls Fonayet et al., 2021). 1 H-NMR-based metabolomics now need to be combined with other techniques. Recent studies have attempted the coupling of 1 H-NMR, LC-MS and GC-MS data for rums (Belmonte-Sánchez et al., 2020) and wines (Kioroglou et al., 2020), and 1D 1 H-NMR and ICP-MS data for wines (Duley et al., 2021). These studies demonstrated how such data could lead to better prediction efficiency, thus underling the contribution of such approaches. ...
The number of metabolomic studies has grown steadily over the last twenty years. Among the fields of application, food sciences are broadly represented. Proton NMR (1H-NMR) is a commonly used technique for metabolomics and is particularly suitable for wine analysis, because the major wine constituents are highly dependent on biotic and abiotic conditions. 1H-NMR-based metabolomics were used first to guarantee the authenticity of wines, and more recently to determine the impact of viticultural or oenological practices using both targeted and untargeted protocols. This state-of-the-art review covers the different analytical methodologies developed to ensure wine traceability from sample preparation to 1H-NMR spectrum analysis. The potential applications of 1H-NMR spectroscopy in oenology, from wine authenticity control to the monitoring of winemaking, are described. The challenges and perspectives of the deployment of NMR for oenological monitoring are also discussed.
... In general, all of these definitions can be summarized into two main approaches: targeted and untargeted metabolomics (Kioroglou et al., 2020). Targeted metabolomics is characterized by the quantitative analysis of one (or more) previously selected metabolite(s) pertaining to a determined chemical class or which might be associated to specific biological pathways. ...
Absvtract:
Schizophrenia, as any other psychiatric disorder, is a multifactorial and complex illness whose etiology is not completely established. Therefore, studies involving strategies that are able to describe the molecular alterations caused by the disease and, consequently, indicate the altered metabolic pathways are of increasing interest. Metabolomics is a very suitable approach that can be applied for this task, since it consists of the evaluation of the set of metabolites contained in a biological system undergoing a biological process, such as a disease or treatment. In metabolomics, state-of-the-art analytical techniques (mass spectrometry and nuclear magnetic resonance) are employed to identify and quantify the metabolites present in the studied biological samples, and chemometric and bioinformatic tools are applied to determine the specific metabolites and metabolic pathways that are relevant to the biological process under investigation. The aim of this chapter is to describe the basic principles of metabolomics, how this strategy can improve the understanding of the schizophrenia biology, and the findings obtained so far.
... In general, all of these definitions can be summarized into two main approaches: targeted and untargeted metabolomics (Kioroglou et al., 2020). Targeted metabolomics is characterized by the quantitative analysis of one (or more) previously selected metabolite(s) pertaining to a determined chemical class or which might be associated to specific biological pathways. ...
Schizophrenia is a complex and heterogeneous neurodevelopmental psychiatric disorder characterized by a variety of symptoms classically grouped into three main domains: positive (hallucinations, delusions, and thought disorder) and negative symptoms (social withdrawal, lack of affect) and cognitive dysfunction (attention, working and episodic memory functions, and processing speed). This disorder places an immense emotional and economic pressure on the individual and society-at-large. Although the etiology of schizophrenia is not completely known, it is proposed to involve abnormalities in neurodevelopmental processes and dysregulation in the signaling mediated by several neurotransmitters, such as dopamine, glutamate, and GABA. Preclinical research using animal models are essential in our understanding of disease development and pathology as well as the discovery and advance of novel treatment choices. Here we describe rodent models for studying schizophrenia, including those based on the effects of drugs (pharmacological models), neurodevelopmental disruption, demyelination, and genetic alterations. The advantages and limitations of such models are highlighted. We also discussed the great potential of proteomic technologies in unraveling the molecular mechanism of schizophrenia through animal models.
... In general, all of these definitions can be summarized into two main approaches: targeted and untargeted metabolomics (Kioroglou et al., 2020). Targeted metabolomics is characterized by the quantitative analysis of one (or more) previously selected metabolite(s) pertaining to a determined chemical class or which might be associated to specific biological pathways. ...
Schizophrenia is a psychiatric disorder of neurodevelopmental origin that is thought to result from the combination of genetic and socioenvironmental factors. Several studies have linked the endocannabinoid system with the pathophysiology of schizophrenia. Here, we provide a brief overview of the role of the endocannabinoid system (ECS) in the context of biological processes relevant to schizophrenia, such as neurodevelopment, synaptic plasticity, and brain energy metabolism. We also discuss alterations related to the ECS in schizophrenia and current efforts in both in vivo and in vitro studies that have provided a better understanding of the functioning of this system in the context of the disorder. Finally, we highlighted the modulation of the ECS as a potential for discovering novel therapeutic targets, suggesting new avenues for future research in the field.
... For example, Sauvignon blanc wines from New Zealand, France, and Austria were analyzed by sensory evaluation, gas chromatography (GC), and multivariate statistical analysis (ANOVA, CA, PLS-DA, etc.) [8], demonstrating that wines of different geographical origin had clearly distinguishable profiles. New Zealand wines were characterized by "green" flavor notes, such For comparison, 16 Cabernet Sauvignon or blended wines from the 4 older v (2014-2017) from 2 Cabernet Sauvignon wine0producing regions-Bordeaux and C nia-were also collected. All of the wines were sourced from commercial producer S1). ...
The eastern foothills of the Helan Mountains in the Ningxia region (Ningxia), is a Chinese wine-producing region, where Cabernet Sauvignon is the main grape cultivar; however, little compositional or flavor information has been reported on Ningxia wines. Oenological parameters, volatile profiles, and phenolic profiles were determined for 98 Ningxia Cabernet Sauvignon wines from the 2013–2018 vintages, as well as 16 from Bordeaux and California, for comparison. Ningxia wines were characterized by high ethanol, low acidity, and high anthocyanin contents. Multivariate analysis revealed that citronellol and 12 characteristic phenolic compounds distinguish Ningxia wines from Bordeaux and California wines. The concentrations of most phenolic compounds were highest in the 2018 Ningxia vintage and decreased with the age of the vintage. To our knowledge, this is the first extensive regionality study on red wines from the Ningxia region.
... NMR, gas chromatography-MS, and various sensors have been used to identify unique fingerprints of European and American wines. The combination of such techniques has also been utilized to discriminate wine varietals from unique geographic regions (Duley et al., 2021;Kioroglou, Mas, & Portillo, 2020;Wu et al., 2019). Nevertheless, little attention has been paid to combining multiple analytical techniques to improve the classification accuracy of identical Pinot noir clones grown across distinct geographic locations. ...
Three important wine parameters: vineyard, region, and vintage year, were evaluated using fifteen Vitis vinifera L. ‘Pinot noir’ wines derived from the same scion clone (Pinot noir 667). These wines were produced from two vintage years (2015 and 2016) and eight different regions along the Pacific Coast of the United States. We successfully improved the classification of the selected Pinot noir wines by combining an untargeted 1D ¹H NMR analysis with a targeted peptide based differential sensing array. NMR spectroscopy was used to evaluate the chemical fingerprint of the wines, whereas the peptide-based sensing array is known to mimic the senses of taste, smell, and palate texture by characterizing the phenolic profile. Multivariate and univariate statistical analyses of the combined NMR and differential sensing array dataset classified the genetically identical Pinot noir wines on the basis of distinctive signatures associated with the region of growth, vineyard, and vintage year.
... For example, concentrations of lactic acid, 2,3-butanediol, proline, and some other components for 2006 and 2007 vintages of Meoru Korean wines were quite different, thus allowing to separate one from the other (Lee, Hwang, van den Berg, Lee, & Hong, 2009); also, changes in polyphenol levels made it possible to separate 2005 and 2006 vintages of Agiorgitiko wines (Anastasiadi et al., 2009). Analogously, similar compound classes were found (with the aid of PCA) to change from one vintage year to another in Riesling and Müller-Thurgau German wines (Godelmann et al., 2013).Wine aging is a much less studied field; nevertheless, it was possible to identify several compounds that undergo changes in concentration during short-term aging such as 5-hydroxymethyl-2-furfural in Cava sparkling wines (Serra-Cayuela et al., 2013), acetaldehyde and formate in Rioja and Priorat red wines (Kioroglou, Mas, & Portillo, 2020). An analogous targeted analysis of wine aging was also carried out with support of PCA (Cassino, Tsolakis, Bonello, & Gianotti, 2019;Godelmann et al., 2013). ...
Wine authentication is vital in identifying malpractice and fraud, and various physical and chemical analytical techniques have been employed for this purpose. Besides wet chemistry, these include chromatography, isotopic ratio mass spectrometry, optical spectroscopy, and nuclear magnetic resonance (NMR) spectroscopy, which have been applied in recent years in combination with chemometric approaches. For many years, ²H NMR spectroscopy was the method of choice and achieved official recognition in the detection of sugar addition to grape products. Recently, ¹H NMR spectroscopy, a simpler and faster method (in terms of sample preparation), has gathered more and more attention in wine analysis, even if it still lacks official recognition. This technique makes targeted quantitative determination of wine ingredients and nontargeted detection of the metabolomic fingerprint of a wine sample possible. This review summarizes the possibilities and limitations of ¹H NMR spectroscopy in analytical wine authentication, by reviewing its applications as reported in the literature. Examples of commercial and open‐source solutions combining NMR spectroscopy and chemometrics are also examined herein, together with its opportunities of becoming an official method.
