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Application of Metabolomics for Food and Beverages Analysis

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Natural Products Chemistry".

Deadline for manuscript submissions: closed (31 May 2023) | Viewed by 14862

Special Issue Editors


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Guest Editor
Laboratory of Food Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Athens, Greece
Interests: food analysis; food safety; chemical contaminants; mass spectrometry; food authenticity; bioactive molecules
Special Issues, Collections and Topics in MDPI journals

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Guest Editor
Department of Agricultural Development, Agri-food, and Natural Resources Management, School of Agri-cultural Development, Nutrition & Sustainability, National and Kapodistrian University of Athens, GR-34400 Psachna, Greece
Interests: food chemistry; food authenticity; fermentation technology; dairy; probiotics
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Metabolomics, the thorough study of ‘‘as-many-small-metabolites-as-possible’’ has become an important tool in food and beverage research. This rapidly developing discipline has made possible the exhaustive and high-resolution characterization of hundreds or thousands of metabolites from complex samples in a single measurement. Two complementary approaches are used in metabolomic studies: metabolic profiling and metabolic fingerprinting. Metabolic profiling utilizes sensitive, robust, efficient, and cost-effective analytical methods developed to ensure the safety, quality, and traceability of foods and beverages according to legislation and consumers demands. Specifically, metabolic profiling focuses on the analysis of specific metabolites or classes of compounds and in most cases, it is a hypothesis-driven approach, which depends on prior knowledge of the food constitution. On the other hand, in metabolic fingerprinting, the intention is not to identify each observed metabolite, but to compare patterns or ‘‘fingerprints’’ of all metabolites accessible to the analysis. Considering that sensory and rheological characteristics, such as flavor, taste, odor, texture, appearance, as well as the nutritional value and health benefits of foods are essentially determined by its chemical content, it is more than clear that the application of metabolomics offers enormous opportunities to obtain precious information directly correlated to food quality and safety, but also related to food processing, storage, and authenticity assessment.

Corresponding to the fast development of analytical techniques in recent years, this Special Issue will extensively cover the topics of applications of metabolomics approaches for food and beverage analysis. Scientists are warmly invited to submit their original contributions (reviews, original research papers, short communication) to this Special Issue, which will definitely be of interest to a wide range of readers. In the cases of review articles, an additional brief (1–2 pages) description of the topic including a draft index is required. This preliminary step is essential to avoid overlapping of topics.

Dr. Marilena Dasenaki
Dr. Antonia Terpou
Guest Editors

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • targeted and untargeted metabolomics
  • food and beverage quality and safety
  • food authenticity
  • chemical characterization of foods and beverages
  • metabolic profiling
  • metabolic fingerprinting
  • analytical methodologies
  • advanced chemometric techniques

Published Papers (10 papers)

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Research

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16 pages, 1818 KiB  
Article
Untargeted Metabolomics Approach Using UHPLC-HRMS to Unravel the Impact of Fermentation on Color and Phenolic Composition of Rosé Wines
by Cécile Leborgne, Emmanuelle Meudec, Nicolas Sommerer, Gilles Masson, Jean-Roch Mouret and Véronique Cheynier
Molecules 2023, 28(15), 5748; https://doi.org/10.3390/molecules28155748 - 29 Jul 2023
Viewed by 878
Abstract
Color is a major quality trait of rosé wines due to their packaging in clear glass bottles. This color is due to the presence of phenolic pigments extracted from grapes to wines and products of reactions taking place during the wine-making process. This [...] Read more.
Color is a major quality trait of rosé wines due to their packaging in clear glass bottles. This color is due to the presence of phenolic pigments extracted from grapes to wines and products of reactions taking place during the wine-making process. This study focuses on changes occurring during the alcoholic fermentation of Syrah, Grenache and Cinsault musts, which were conducted at laboratory (250 mL) and pilot (100 L) scales. The color and phenolic composition of the musts and wines were analyzed using UV-visible spectrophotometry, and metabolomics fingerprints were acquired by ultra-high performance liquid chromatography−high-resolution mass spectrometry. Untargeted metabolomics data highlighted markers of fermentation stage (must or wine) and markers related to the grape variety (e.g., anthocyanins in Syrah, hydroxycinnamates and tryptophan derivatives in Grenache, norisoprenoids released during fermentation in Cinsault). Cinsault wines contained higher molecular weight compounds possibly resulting from the oxidation of phenolics, which may contribute to their high absorbance values. Full article
(This article belongs to the Special Issue Application of Metabolomics for Food and Beverages Analysis)
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17 pages, 3314 KiB  
Article
A Study of Greek Graviera Cheese by NMR-Based Metabolomics
by Evangelia Ralli and Apostolos Spyros
Molecules 2023, 28(14), 5488; https://doi.org/10.3390/molecules28145488 - 18 Jul 2023
Cited by 1 | Viewed by 972
Abstract
Graviera is a very popular yellow hard cheese produced in mainland Greece and the Aegean islands, and in three PDO (protected denomination of origin) locations. Apart from geographic location, type of milk and production practices are also factors that affect cheese composition, and [...] Read more.
Graviera is a very popular yellow hard cheese produced in mainland Greece and the Aegean islands, and in three PDO (protected denomination of origin) locations. Apart from geographic location, type of milk and production practices are also factors that affect cheese composition, and make this dairy product unique in taste and aroma. In this work, 1H nuclear magnetic resonance (NMR) spectroscopy in combination with chemometrics has been used to determine the metabolite profile (40 compounds) of graviera cheese produced in different geographic locations, with emphasis on cheeses produced on the island of Crete. Organic acids and amino acids were the main components quantified in the polar cheese fraction, while the fatty acid (FA) composition of the lipid fraction was also obtained. Analysis of variance (Anova) of the dataset showed that γ-aminobutyric acid (GABA), conjugated linoleic acids (CLA) and linoleic acid differentiate gravieras produced in different areas of Crete, and that the total amino acid content was higher in cheeses produced in eastern Crete. Targeted discriminant analysis models classified gravieras produced in mainland Greece, Cyclades and Crete based on differences in 1,2-diglycerides, sterols, GABA and FA composition. Targeted and untargeted orthogonal partial least squares discriminant analysis (OPLS-DA) models were capable of differentiating gravieras produced in the island of Crete and hold promise as the basis for the authentication of PDO graviera products. Full article
(This article belongs to the Special Issue Application of Metabolomics for Food and Beverages Analysis)
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19 pages, 1393 KiB  
Article
Comprehensive HRMS Chemical Characterization of Pomegranate-Based Antioxidant Drinks via a Newly Developed Suspect and Target Screening Workflow
by Anthi Panara, Evagelos Gikas, Ilias Tzavellas and Nikolaos S. Thomaidis
Molecules 2023, 28(13), 4986; https://doi.org/10.3390/molecules28134986 - 25 Jun 2023
Cited by 1 | Viewed by 843
Abstract
Antioxidants play a significant role in human health, protecting against a variety of diseases. Therefore, the development of products with antioxidant activity is becoming increasingly prominent in the human lifestyle. New antioxidant drinks containing different percentages of pomegranate, blackberries, red grapes, and aronia [...] Read more.
Antioxidants play a significant role in human health, protecting against a variety of diseases. Therefore, the development of products with antioxidant activity is becoming increasingly prominent in the human lifestyle. New antioxidant drinks containing different percentages of pomegranate, blackberries, red grapes, and aronia have been designed, developed, and manufactured by a local industry. The comprehensive characterization of the drinks’ constituents has been deemed necessary to evaluate their bioactivity. Thus, LC-qTOFMS has been selected, due to its sensitivity and structure identification capability. Both data-dependent and -independent acquisition modes have been utilized. The data have been treated according to a novel, newly designed workflow based on MS-DIAL and MZmine for suspect, as well as target screening. The classical MS-DIAL workflow has been modified to perform suspect and target screening in an automatic way. Furthermore, a novel methodology based on a compiled bioactivity-driven suspect list was developed and expanded with combinatorial enumeration to include metabolism products of the highlighted metabolites. Compounds belonging to ontologies with possible antioxidant capacity have been identified, such as flavonoids, amino acids, and fatty acids, which could be beneficial to human health, revealing the importance of the produced drinks as well as the efficacy of the new in-house developed workflow. Full article
(This article belongs to the Special Issue Application of Metabolomics for Food and Beverages Analysis)
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17 pages, 2551 KiB  
Article
Metabolic Fingerprinting of Muscat of Alexandria Grape Musts during Industrial Alcoholic Fermentation Using HS-SPME and Liquid Injection with TMS Derivatization GC-MS Methods
by Maria Marinaki, Thomai Mouskeftara, Panagiotis Arapitsas, Kyriaki G. Zinoviadou and Georgios Theodoridis
Molecules 2023, 28(12), 4653; https://doi.org/10.3390/molecules28124653 - 08 Jun 2023
Viewed by 1400
Abstract
Muscat of Alexandria is one of the most aromatic grape cultivars, with a characteristic floral and fruity aroma, producing popular appellation of origin wines. The winemaking process is a critical factor contributing to the quality of the final product, so the aim of [...] Read more.
Muscat of Alexandria is one of the most aromatic grape cultivars, with a characteristic floral and fruity aroma, producing popular appellation of origin wines. The winemaking process is a critical factor contributing to the quality of the final product, so the aim of this work was to study metabolomic changes during the fermentation of grape musts at the industrial level from 11 tanks, 2 vintages, and 3 wineries of Limnos Island. A Headspace Solid-Phase Microextraction (HS-SPME) and a liquid injection with Trimethylsilyl (TMS) derivatization Gas Chromatography-Mass Spectrometry (GC-MS) methods were applied for the profiling of the main volatile and non-volatile polar metabolites originating from grapes or produced during winemaking, resulting in the identification of 109 and 69 metabolites, respectively. Multivariate statistical analysis models revealed the differentiation between the four examined time points during fermentation, and the most statistically significant metabolites were investigated by biomarker assessment, while their trends were presented with boxplots. Whilst the majority of compounds (ethyl esters, alcohols, acids, aldehydes, sugar alcohols) showed an upward trend, fermentable sugars, amino acids, and C6-compounds were decreased. Terpenes presented stable behavior, with the exception of terpenols, which were increased at the beginning and were then decreased after the 5th day of fermentation. Full article
(This article belongs to the Special Issue Application of Metabolomics for Food and Beverages Analysis)
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19 pages, 6418 KiB  
Article
Quantitative Lipidome Analysis of Boiled Chicken Egg Yolk under Different Heating Intensities
by Wei Luo, Jinghui Wang, Yan Chen, Qionglian Zhang, Jinqiu Wang and Fang Geng
Molecules 2023, 28(12), 4601; https://doi.org/10.3390/molecules28124601 - 07 Jun 2023
Cited by 1 | Viewed by 1345
Abstract
The effects of the four heating intensities (hot-spring egg yolk, HEY; soft-boiled egg yolk, SEY; normal-boiled egg yolk, NEY; and over-boiled egg yolk, OEY) on lipidomes of boiled egg yolks were investigated. The results indicated that four heating intensities had no significant effect [...] Read more.
The effects of the four heating intensities (hot-spring egg yolk, HEY; soft-boiled egg yolk, SEY; normal-boiled egg yolk, NEY; and over-boiled egg yolk, OEY) on lipidomes of boiled egg yolks were investigated. The results indicated that four heating intensities had no significant effect on the total abundance of lipids and lipid categories except for bile acids, lysophosphatidylinositol, and lysophosphatidylcholine. However, of all the 767 lipids quantified, the differential abundance of 190 lipids was screened among the egg yolk samples at four heating intensities. Soft-boiling and over-boiling altered the assembly structure of the lipoproteins through thermal denaturation and affected the binding of lipids and apoproteins, resulting in an increase in low-to-medium-abundance triglycerides. The decreased phospholipid and increased lysophospholipid and free fatty acid in HEY and SEY suggests potential hydrolysis of phospholipids under relatively low-intensity heating. Results provide new insights into the effect of heating on the lipid profiles of egg yolk and would support the public’s choice of cooking method for egg yolks. Full article
(This article belongs to the Special Issue Application of Metabolomics for Food and Beverages Analysis)
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20 pages, 2330 KiB  
Article
Untargeted Metabolomics Analysis for Studying Differences in High-Quality Colombian Cocoa Beans
by Paula Bacca-Villota, Luis Acuña-García, Leidy Sierra-Guevara, Herminsul Cano and William Hidalgo
Molecules 2023, 28(11), 4467; https://doi.org/10.3390/molecules28114467 - 31 May 2023
Viewed by 1621
Abstract
Colombia is a producer of fine cocoa, according to the International Cocoa Organization; however, most of its exports are in the ordinary cocoa category. To remedy this situation, several national organizations are working to create technological platforms for small producers to certify the [...] Read more.
Colombia is a producer of fine cocoa, according to the International Cocoa Organization; however, most of its exports are in the ordinary cocoa category. To remedy this situation, several national organizations are working to create technological platforms for small producers to certify the quality of their beans. The objective of this study was to identify differential chemical markers in 36 cocoa bean samples from five Colombian departments and associate them with cocoa quality properties. For this purpose, a non-targeted metabolomics approach was performed using UHPLC-HRMS, along with sensory and physicochemical analyses. The 36 samples did not differ in sensory quality, polyphenol content, and theobromine/caffeine ratio. However, the multivariate statistical analysis allowed us to differentiate the samples into four clusters. In addition, a similar grouping of the samples was also observed in the physical analyses. The metabolites responsible for such clustering were investigated with univariate statistical analysis and presumptively identified by comparison of experimental mass spectra with those reported in databases. Alkaloids, flavonoids, terpenoids, peptides, quinolines, and sulfur compounds were identified as discriminants between sample groups. Here, it was presented the metabolic profiles as an important chemical feature for further studies in quality control and more specific characterization of fine cocoa. Full article
(This article belongs to the Special Issue Application of Metabolomics for Food and Beverages Analysis)
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12 pages, 1124 KiB  
Article
Golden Chanterelle or a Gold Mine? Metabolites from Aqueous Extracts of Golden Chanterelle (Cantharellus cibarius) and Their Antioxidant and Cytotoxic Activities
by Nikolina Režić Mužinić, Maja Veršić Bratinčević, Marina Grubić, Roberta Frleta Matas, Martina Čagalj, Tanja Visković and Marijana Popović
Molecules 2023, 28(5), 2110; https://doi.org/10.3390/molecules28052110 - 23 Feb 2023
Viewed by 2106
Abstract
Cantharellus cibarius, the golden chanterelle, is the second most-collected wild edible mushroom in Europe and very frequently harvested in Croatia. Wild mushrooms have been considered a healthy food since ancient times and are today highly valued for their beneficial nutritional as well [...] Read more.
Cantharellus cibarius, the golden chanterelle, is the second most-collected wild edible mushroom in Europe and very frequently harvested in Croatia. Wild mushrooms have been considered a healthy food since ancient times and are today highly valued for their beneficial nutritional as well as medicinal properties. Since golden chanterelle is added to different food products to improve their nutritive value, we studied the chemical profile of aqueous extracts of golden chanterelle (at 25 °C and 70 °C) and their antioxidant and cytotoxic activities. Malic acid, pyrogallol and oleic acid were some of the main compounds identified by GC-MS from derivatized extract. p-Hydroxybenzoic acid, protocatechuic acid and gallic acid were the most abundant phenolics quantitatively determined by HPLC, with somewhat higher amounts for samples extracted at 70 °C. Antioxidant activity was determined by ferric reducing antioxidant power assay and oxygen radical absorption method, and the highest results were recorded for golden chanterelle extracted at 70 °C, being 41.54 ± 1.54 and 38.72 ± 2.47 µM TE/L, respectively. Aqueous extract at 25 °C showed the better response against human breast adenocarcinoma MDA-MB-231 (IC50 = 375µg/mL). Our results confirm the beneficial effect of golden chanterelle even under aqueous extraction conditions and highlight its significance as a dietary supplement and in the development of new beverage products. Full article
(This article belongs to the Special Issue Application of Metabolomics for Food and Beverages Analysis)
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19 pages, 1986 KiB  
Article
The Chemistry of Green and Roasted Coffee by Selectable 1D/2D Gas Chromatography Mass Spectrometry with Spectral Deconvolution
by Scott C. Frost, Paige Walker, Colin M. Orians and Albert Robbat, Jr.
Molecules 2022, 27(16), 5328; https://doi.org/10.3390/molecules27165328 - 21 Aug 2022
Cited by 4 | Viewed by 2091
Abstract
Gas chromatography/mass spectrometry (GC/MS) is a long-standing technique for the analysis of volatile organic compounds (VOCs). When coupled with the Ion Analytics software, GC/MS provides unmatched selectivity in the analysis of complex mixtures and it reduces the reliance on high-resolution chromatography to obtain [...] Read more.
Gas chromatography/mass spectrometry (GC/MS) is a long-standing technique for the analysis of volatile organic compounds (VOCs). When coupled with the Ion Analytics software, GC/MS provides unmatched selectivity in the analysis of complex mixtures and it reduces the reliance on high-resolution chromatography to obtain clean mass spectra. Here, we present an application of spectral deconvolution, with mass spectral subtraction, to identify a wide array of VOCs in green and roasted coffees. Automated sequential, two-dimensional GC-GC/MS of a roasted coffee sample produced the retention index and spectrum of 750 compounds. These initial analytes served as targets for subsequent coffee analysis by GC/MS. The workflow resulted in the quantitation of 511 compounds detected in two different green and roasted coffees. Of these, over 100 compounds serve as candidate differentiators of coffee quality, AAA vs. AA, as designated by the Coopedota cooperative in Costa Rica. Of these, 72 compounds survive the roasting process and can be used to discriminate green coffee quality after roasting. Full article
(This article belongs to the Special Issue Application of Metabolomics for Food and Beverages Analysis)
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Review

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15 pages, 1107 KiB  
Review
Nondestructive Metabolomic Fingerprinting: FTIR, NIR and Raman Spectroscopy in Food Screening
by Nur Cebi, Hatice Bekiroglu and Azime Erarslan
Molecules 2023, 28(23), 7933; https://doi.org/10.3390/molecules28237933 - 04 Dec 2023
Cited by 1 | Viewed by 1233
Abstract
In recent years, there has been renewed interest in the maintenance of food quality and food safety on the basis of metabolomic fingerprinting using vibrational spectroscopy combined with multivariate chemometrics. Nontargeted spectroscopy techniques such as FTIR, NIR and Raman can provide fingerprint information [...] Read more.
In recent years, there has been renewed interest in the maintenance of food quality and food safety on the basis of metabolomic fingerprinting using vibrational spectroscopy combined with multivariate chemometrics. Nontargeted spectroscopy techniques such as FTIR, NIR and Raman can provide fingerprint information for metabolomic constituents in agricultural products, natural products and foods in a high-throughput, cost-effective and rapid way. In the current review, we tried to explain the capabilities of FTIR, NIR and Raman spectroscopy techniques combined with multivariate analysis for metabolic fingerprinting and profiling. Previous contributions highlighted the considerable potential of these analytical techniques for the detection and quantification of key constituents, such as aromatic amino acids, peptides, aromatic acids, carotenoids, alcohols, terpenoids and flavonoids in the food matrices. Additionally, promising results were obtained for the identification and characterization of different microorganism species such as fungus, bacterial strains and yeasts using these techniques combined with supervised and unsupervised pattern recognition techniques. In conclusion, this review summarized the cutting-edge applications of FTIR, NIR and Raman spectroscopy techniques equipped with multivariate statistics for food analysis and foodomics in the context of metabolomic fingerprinting and profiling. Full article
(This article belongs to the Special Issue Application of Metabolomics for Food and Beverages Analysis)
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47 pages, 2696 KiB  
Review
Exploring Human Metabolome after Wine Intake—A Review
by Pelagia Lekka, Elizabeth Fragopoulou, Antonia Terpou and Marilena Dasenaki
Molecules 2023, 28(22), 7616; https://doi.org/10.3390/molecules28227616 - 15 Nov 2023
Viewed by 1524
Abstract
Wine has a rich history dating back to 2200 BC, originally recognized for its medicinal properties. Today, with the aid of advanced technologies like metabolomics and sophisticated analytical techniques, we have gained remarkable insights into the molecular-level changes induced by wine consumption in [...] Read more.
Wine has a rich history dating back to 2200 BC, originally recognized for its medicinal properties. Today, with the aid of advanced technologies like metabolomics and sophisticated analytical techniques, we have gained remarkable insights into the molecular-level changes induced by wine consumption in the human organism. This review embarks on a comprehensive exploration of the alterations in human metabolome associated with wine consumption. A great number of 51 studies from the last 25 years were reviewed; these studies systematically investigated shifts in metabolic profiles within blood, urine, and feces samples, encompassing both short-term and long-term studies of the consumption of wine and wine derivatives. Significant metabolic alterations were observed in a wide variety of metabolites belonging to different compound classes, such as phenolic compounds, lipids, organic acids, and amino acids, among others. Within these classes, both endogenous metabolites as well as diet-related metabolites that exhibited up-regulation or down-regulation following wine consumption were included. The up-regulation of short-chain fatty acids and the down-regulation of sphingomyelins after wine intake, as well as the up-regulation of gut microbial fermentation metabolites like vanillic and syringic acid are some of the most important findings reported in the reviewed literature. Our results confirm the intact passage of certain wine compounds, such as tartaric acid and other wine acids, to the human organism. In an era where the health effects of wine consumption are of growing interest, this review offers a holistic perspective on the metabolic underpinnings of this centuries-old tradition. Full article
(This article belongs to the Special Issue Application of Metabolomics for Food and Beverages Analysis)
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