Prediction Models to Control Aging Time in Red Wine

Molecules 2019, 24(5), 826

DOI: 10.3390/molecules24050826

A combination of physical-chemical analysis has been used to monitor the aging of red wines from D.O. Toro (Spain). The changes in the chemical composition of wines that occur over the aging time can be used to distinguish between wine samples collected after one, four, seven and ten months of aging. Different computational models were used to develop a good authenticity tool to certify wines. In this research, different models have been developed: Artificial Neural Network models (ANNs), Support Vector Machine (SVM) and Random Forest (RF) models. The results obtained for the ANN model developed with sigmoidal function in the output neuron and the RF model permit us to determine the aging time, with an average absolute percentage deviation below 1%, so it can be concluded that these two models have demonstrated their capacity to predict the age of wine.

Optimization of the Extraction Process to Obtain a Colorant Ingredient from Leaves of Ocimum basilicum var. purpurascens

Molecules 2019, 24(4), 686

DOI: 10.3390/molecules24040686

Heat-Assisted Extraction (HAE) was used for the optimized production of an extract rich in anthocyanin compounds from Ocimum basilicum var. purpurascens leaves. The optimization was performed using the response surface methodology employing a central composite experimental design with five-levels for each of the assessed variables. The independent variables studied were the extraction time (t, 20–120 min), temperature (T, 25–85 °C), and solvent (S, 0–100% of ethanol, v/v). Anthocyanin compounds were analysed by HPLC-DAD-ESI/MS and the extraction yields were used as response variables. Theoretical models were developed for the obtained experimental data, then the models were validated by a selected number of statistical tests, and finally, those models were used in the prediction and optimization steps. The optimal HAE conditions for the extraction of anthocyanin compounds were: t = 65.37 ± 3.62 min, T = 85.00 ± 1.17 °C and S = 62.50 ± 4.24%, and originated 114.74 ± 0.58 TA mg/g of extract. This study highlighted the red rubin basil leaves as a promising natural matrix to extract pigmented compounds, using green solvents and reduced extraction times. The extract rich in anthocyanins also showed antimicrobial and anti-proliferative properties against four human tumor cell lines, without any toxicity on a primary porcine liver cell line.

Fatty Acids-Based Quality Index to Differentiate Worldwide Commercial Pistachio Cultivars

Molecules 2019, 24(1), 58

DOI: 10.3390/molecules24010058

The fatty acid profiles of five main commercial pistachio cultivars, including Ahmad-Aghaei, Akbari, Chrok, Kalle-Ghouchi, and Ohadi, were determined by gas chromatography: palmitic (C16:0), palmitoleic (C16:1), stearic (C18:0), oleic (C18:1), linoleic (C18:2), linolenic (C18:3), arachidic (C20:0), and gondoic (C20:1) acid. Based on the oleic to linoleic acid (O/L) ratio, a quality index was determined for these five cultivars: Ohadi (2.40) < Ahmad-Aghaei (2.60) < Kale-Ghouchi (2.94) < Chrok (3.05) < Akbari (3.66). Principal component analysis (PCA) of the fatty acid data yielded three significant PCs, which together account for 80.0% of the total variance in the dataset. A linear discriminant analysis (LDA) model that was evaluated with cross-validation correctly classified almost all of the samples: the average percent accuracy for the prediction set was 98.0%. The high predictive power for the prediction set shows the ability to indicate the cultivar of an unknown sample based on its fatty acid chromatographic fingerprint.

International Journal of Molecular Science. Special Issue "Host-Guest Complexes"

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue entitled "Host-guest Complex" belongs to the section "Physical Chemistry and Chemical Physics". International Journal of Molecular Sciences is published by MPDI, and is indexed in Journal Citation Report with 3.687 in Multidisciplinar chemistry and Biochemistry & Molecular Biology categories. Since 2000 is an Open Access publication. In order to provide free access to readers, and to cover the costs of peer review, copyediting, typesetting, long-term archiving, and journal management, an article processing charge (APC)

Special Issue Information

Host–guest complexes, also known as inclusion complexes, are supramolecular structures composed of two or more molecules or ions that are maintained through noncovalent interactions.

In this Special Issue, we hope to address both the structural aspects of the formation and stability of these inclusion complexes as well as the energetic aspects associated with them, together with the different instrumental techniques used to characterize them, addressing the aspects related to molecular recognition and conformational switching. Of course, we must also take into account the aspects related to the technological applications of these compounds. In fact, they show important potentialities in topics such as superconductivity phenomena, the design of sensors, and food chemistry, agricultural chemistry, or their applications in matters of the environment.

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

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. International Journal of Molecular Sciences is an international peer-reviewed open access bimonthly 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 1800 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

host-guest complexes conformation and structure

inclusion complexes formation and stability

cooperativity

sensing

cyclodextrins

calixarenes

cucurbiturils

porphyrins

crown ethers

zeolites

carcelands

2018 HCR

Jesus Simal-Gándara, HCR 2018

Highly Cited Researchers (HCR) recolle aos investigadores situados entre o 1% dos máis citados en cada campo e en cada ano en Web of Science, e baseada nos traballos publicados e citados durante a última década. Na lista están catro científicos galegos: Jesús Simal e Maurizio Battino (UVigo), Juan José Nieto (USC), e Luis Liz Marzán (Ikerbasque).

Os nosos parabéns para o nosso compañeiro.

Actas AQUA CIBUS Volumen 1

El libro de actas de la Red Aqua Cibus correspondiente al año 2018 ya está disponible. Puedes descargar de forma gratuita el libro "Actas Aqua Cibus, volumen 1" en la plataforma CYTED

Contenidos:

• J. Simal-Gándara, Programa Iberoamericano de Ciencia y Tecnología para el Desarrollo. 
• J. C. Mejuto, Fortaleciendo la Acuicultura en Iberoamérica: Calidad, Competitividad y Sostenibilidad. 
• P. Martínez, Red Inmunogenom: Control de Patologías Relacionadas con la Acuicultura.
• M. Quiroga-Berdeal, Anatomía Patológica Veterinaria: una Herramienta de Gestión Sanitaria en Acuicultura. 
• E. Orche-García, Parionaccocha: una Piscigranja a 4.500 m de Altitud. 
• J. Diogene-Fadini, Detección de Toxinas Marinas Emergentes. 
• B. Paz-Pino, Análisis de Biotoxinas Marinas Reguladas. 
• M. Rey-Méndez, Las Herramientas Moleculares en el Cultivo del Pulpo, Erizos de Mar y Valoración del Berberecho. 
•  A. Gago, Estrategias para la Determinación y Confirmación de Biotoxinas Marinas.
• J. Lago, Avances en LC/MS/MS para dar Respuesta a los Desafíos en Acuicultura. 
• J. Lliberia, Nuevas Tecnologías: Rompiendo Barreras y Abriendo Nuevos Horizontes en HR LC-MS/MS. 
• T. Dagnac, Estudio de la Fotodegradación de Diferentes Contaminantes Orgánicos en el Medio Acuático.
• J. Lliberia, Nuevas Tecnologías: Rompiendo Barreras y Abriendo Nuevos Horizontes en TQ LC-MS/MS. 
• M. Ferreira-Novio, Aspectos Tecnológicos de la Producción de Microalgas.
• M.J. Chapela-Garrido, Obtención de Copuestos de Alto Valor a Partir de Microalgas.
• G. Álvarez-Vergara, Biotoxinas de Origen Fitoplanctónico y su Impacto en la Acuicultura y Explotación de Moluscos en el Norte de Chile.
• M.M. Araya-Castillo, Investigaciones en Macro- y Micro-algas.
• C. Lodeiros, Investigando sobre la Biología y el Cultivo de Moluscos.
• A. Gómez-Zavaglia, Criotecnología de Alimentos y Acuicultura. 
• D. F. Ardila-Jaime, OCEAN FARMS S.A., una Granja Off-shore a 9 Millas de la Costa de Ecuador. 
• P. Baltazar-Guerrero, Desarrollo de una Acuicultura Sostenible en Perú. 
• M. Lolo, Avances en LC/MS-MS Aplicados a la Acuicultura. 
• L.I.L. Carbral, C. Dias, R.B. Leite, M.L.S. Cristiano, Desarrollo de Análogos de Artemisinina para el Control de Perkinsosis en Bivalvos. 
• R. Rial, El Grupo UVigo-AA1: Un Referente en el Campo Agroambiental y Alimentario. 
• I. Guimaraes,  A.P. Muñez-Ramírez, J.C. Durán-Izquierdo, Sistemas de Agro-Acuicultura Integrada para Producción Sostenible de Alimentos en Comunidades Indígenas Arhuaca (Colombia).

Future challenges on the use of blockchain for food traceability analysis

Trends in Analytical Chemistry
DOI: 10.1016/j.trac.2018.08.011

The steady increase in food falsification, which has caused large economic losses and eroded consumers’ trust, has become a pressing issue for producers, researchers, governments, consumers and other stakeholders. Tracking and authenticating the food supply chain to understand provenance is critical with a view to identifying and addressing sources of contamination in the food supply chain worldwide. One way of solving traceability issues and ensuring transparency is by using blockchain technology to store data from chemical analysis in chronological order so that they are impossible to manipulate afterwards. This review examines the potential of blockchain technology for assuring traceability and authenticity in the food supply chain. It can be considered a true innovation and relevant approach to assure the quality of the third step of the analytical processes: data acquisition and management.

Modelling and Optimization of Biogenic Synthesis of Gold Nanoparticles from Leaf Extract of Swertia chirata Using Artificial Neural Network

 J Clust Sci 29, 1151–1159 (2018)

Swertia chirata is a medicinal plant studied for its ability to synthesize polyshaped gold nanoparticles (AuNP). The process of AuNP biosynthesis was studied using artificial neural networks (ANN) with different activation function on output node (logistic or linear) and different training algorithm (back propagation or Levenberg–Marquardt). The maximum biosynthesis was checked under the optimized condition of 17.24% leaf extract, pH 4.61, gold chloride concentration 4 mM and temperature 53.61 °C. A significant improvement in the model efficiency for predicting AuNP biosynthesis around 37.60%, in terms of root mean square error was obtained with the developed ANN-linear2 model, compared to the traditional response surface methodology.

Modelling and Optimization of Biogenic Synthesis of Gold Nanoparticles from Leaf Extract of Swertia chirata Using Artificial Neural Network

Journal of Cluster Science (2018) 29:1151–1159

DOI: 10.1007/s10876-018-1429-8

Swertia chirata is a medicinal plant studied for its ability to synthesize polyshaped gold nanoparticles (AuNP). The process of AuNP biosynthesis was studied using artificial neural networks (ANN) with different activation function on output node (logistic or linear) and different training algorithm (back propagation or Levenberg–Marquardt). The maximum biosyn- thesis was checked under the optimized condition of 17.24% leaf extract, pH 4.61, gold chloride concentration 4 mM and temperature 53.61 °C. A significant improvement in the model efficiency for predicting AuNP biosynthesis around 37.60%, in terms of root mean square error was obtained with the developed ANN-linear2 model, compared to the traditional response surface methodology.

Polycyclic Aromatic Hydrocarbons in Soil Organic Horizons Depending on the Soil Burn Severity and Type of Ecosystem

Land Degradation & Development

DOI: 10.1002/ldr.2806

Because forest fires are a source of polycyclic aromatic hydrocarbons (PAHs), the influence of burnt conditions is of paramount importance and has not been thoroughly studied yet. In this study, two types of forest stands (Pinus nigra and Pinus pinaster) and two shrubland systems (Erica arborea and Ulex europaeus), differing in litter properties (composition and flammability), were considered. Changes in PAH levels were analysed in unburnt and charred litter, and they were related to different levels of soil burn severity and the organic matter composition of the charred litter, including charcoal and/or ashes. For monitoring PAH levels, an analytical method to determine them in unburnt and burnt woodland samples by pressure liquid extraction using a solid phase extraction cleanup was optimized. The highest levels of PAHs were found in the charred litter of P. pinaster (especially at soil burn severity = 200–400 °C), followed by U. europaeus, which presented similar concentration than Erica arborea and, finally, P. nigra. An association between the low molecular weight PAHs and 50% burn‐off temperature differential scanning calorimetry supports the idea of fire smoke as the main source of low molecular weight PAHs in charred biomass generated at temperatures of 200–400 °C. Instead, the fraction of high molecular weight PAHs is related to hydrogen‐to‐carbon and oxygen‐to‐carbon ash‐free dry weight, with charring depending on their organic matter content in the burnt material. PAH mobility will depend on the solubility of the organic matter, which is higher at higher pHs. The higher risk is the transport downstream to rivers or wet systems.

A review on the application of chromatographic methods, coupled to chemometrics, for food authentication

Food Control, 93, 165-182, 2018

DOI: 10.1016/j.foodcont.2018.06.015

The increase of food adulteration, inducing losing a large amount of money as well as of the confidence of consumers, has become an urgent issue for producers, researchers, governments and consumers. Chromatographic methods, in combination with chemometrics, are usually developed and applied throughout the food chain to verify the nature or origin of food, with both targeted (metabolomics) and non-targeted (profiling) approaches. Their operation, together with their advantages and drawbacks, will be discussed in this review to show strategies to solve food authentication issues.

II RISEGAL MEETING

II RISEGAL meeting

1st June 2018

10:00 a.m.	Welcome Arrival to IIM-CSIC, tea and coffee
10:30 a.m.	Dr. Marta López Cabo Senior Scientist IIM-CSIC. Coordinator of RISEGAL Galician Net for the Identification of Emerging Risks in Food Safety (RISEGAL)
10:40 a.m.	Dr. Santiago Pascual del Hierro Senior Scientist IIM-CSIC Risk assessment of parasites in fishery products
11:00 a.m.	Dr. Jesús L. Romalde Professor of Microbiology. University of Santiago de Compostela Enteric viruses as emerging risks in food safety
11:20 a.m.	Dr. Jesús Simal Gándara Head of the Department of Analytical Chemistry and Food Science. University of Vigo The Agro-Environmental and Food Research Group: research lines and a case for residual reference values in food
11:40 a.m.	Dra. Caroline Merten Member of the Scientific Committee & Emerging Risks Unit (SCER), European Food Safety Authority (EFSA) EFSA Emerging Risks Activities
12:40 p.m.	Questions and discussion
13:30 p.m.	Close

Conference venue: Instituto de Investigacións Mariñas (IIM-CSIC). Eduardo Cabello, 6, 36208, Vigo (Spain)

Avances en LC/MS/MS para dar Respuesta a los Desafíos en Acuicultura

Propuestas

·       Puesta en valor de una tecnología sólida y ampliamente probada.

·       Presentación de los últimos avances tecnológicos en acoplamientos LC/MS, en baja y alta resolución. 

·       Capacidad de análisis, tanto cualitativos como cuantitativos de gran calidad, simultáneamente. 

·       Solución total integrada, con el software completo de tratamiento de datos.

Agenda 

10:00-10:15. Recepción y entrega de documentación

10:15-10:30. Bienvenida y presentación

• Dr. Jesús Simal-Gándara,Director Dpto. Química Analítica y Alimentaria (UVigo)
• Dr. Javier Lago, SCIEX

10:30-11:00. Estrategias para la determinación y confirmación de biotoxinas

• Dra. Ana Gago-Martínez, Directora del Laboratorio de Referencia de la Unión Europea para Biotoxinas Marinas

11:00-11:30. Nuevas tecnologías: Rompiendo barreras y abriendo nuevos horizontes en TQ LC-MS/MS

• Dr. Josep Lluis Lliberia, SCIEX

11:30-12:00. Pausa / Café

12:00-12:30. Photodegradation study of different classes of organic contaminants in the aquatic environment: non-target by-product identification by on-line SPE-LC-(QTOF)-HRMS

• Dr. Thierry Dagnac, Agronomic and Agrarian Research Centre (INGACAL-CIAM)

12:30-13:00. Determinación de residuos en Acuicultura 

• Dr. Manuel Lolo, AMS LAB

13:00-13:30. Nuevas tecnologías: Rompiendo barreras y abriendo horizontes en HR-MS LC-MS/MS

• Dr. Josep Lluis Lliberia, SCIEX

13:30-14:00. Preguntas y comentarios

Nitric oxide release from a cucurbituril encapsulated NO-donor

Organic & Biomolecular Chemistry

DOI: 10.1039/c8ob00895g

Controlling S-nitrosothiols decomposition, with the consequent release of nitric oxide, is a topic of great research effort. Nitrosomercaptopyridine (SNO+) incorporation into cucurbit[7]uril cavity results in a large increase of its nitrosation equilibrium constant. This effect being a consequence of the stabilization of organic cations by formation of host:guest complexes with CB7 resulting in a drastic reduction of the SNO+ denitrosation rate constant. Moreover SNO+ encapsulation also prevents its decomposition yielding disulfide and nitric oxide. Expulsion of SNO+ from the cucurbirutil cavity by using a competitive guest results nitric oxide release as was confirmed by using a NO selective electrode.

Use of spectroscopic methods in combination with linear discriminant analysis for authentication of food products

Food Control, 2018, 91, 100-112

DOI:10.1016/j.foodcont.2018.03.031

Spectroscopic methods are efficient tools for food authentication due to the advantages of high sensitivity, rapidness, simplicity and their convenience. The combined used of spectroscopic methods and linear discriminant analysis has provided powerful tools for detecting food fraud. This review discusses their operational details, advantages and disadvantages.

Encapsulation of Essential Oils by Cyclodextrins: Characterization and Evaluation

Cyclodextrin: A Versatile Ingredient

doi: 0.5772/intechopen.73589

The essential oils normally had low physicochemical stability and low solubility in water. These facts limit their industrial applications in general and in food formulations particu- larly. This chapter characterizes the physicochemical properties and the antioxidant and antimicrobial activities of three encapsulated essential oils – guava leaf, yarrow and black pepper essential oils – in hydroxypropyl-β-cyclodextrin (HPβCD).

Meat quality in relation to swine well-being after transport and during lairage at the slaughterhouse

Meat Science, 2018, 142, 38-43

DOI:10.1016/j.meatsci.2018.04.005

Cortisol and corticosterone in saliva were evaluated as pig stress biomarkers, using pig genotype (Duroc, L62 or Pietrain) and lairage time in the slaughterhouse (0, 2.0, 4.0 or 6.0 h) as controlled variables. Although some pigs were found to be carriers of stress susceptibility, all were healthy heterozygous individuals. Pre-slaughter transport increased cortisol levels in saliva above 3.0 μg/L (medium stress), and 4.0 h of lairage in the slaughterhouse raised them above 6.0 μg/L, whereas corticosterone concentrations exceeded 4 μg/L, which are suggestive of high stress. The highest cortisol levels were detected in the Duroc genotype. Other factors such as food deprivation, background noise, the presence of a large number of animals waiting to be slaughtered, mixing with unfamiliar animals or recent mixing of genders may also influence stress. Corticosterone proved a reliable indicator of high stress only. Meat quality from the pig breeds studied was not affected by lairage in the slaughterhouse for up to 6.0 h.

Modelling the isothermal degradation kinetics of metrafenone and mepanipyrim in a grape juice analog

Food Research International, 108, 339-346, 2018

DOI: 10.1016/j.foodres.2018.03.058

Five photodegradation products of metrafenone (MTF) and six of mepanipyrim (MEP) were identified in synthetic grape juice at 25 °C and the structures of the main reaction products established. The degradation of MTF and MEP was modelled by using three different strategies involving monitoring (a) the disappearance of the parent compound, (b) the conversion of the parent compound into its main structurally related reaction products and (c) the degradation of the parent compound to all intermediates and degradation end-products. The kinetic coefficients of degradation for these fungicides were determined and the corresponding half-lives found to be 20.8 h for MFT and 10.1 h for MEP. The proposed models afford reasonably accurate interpretation of the experimental data. Based on the results, modelling the kinetics of disappearance of the parent compound by itself does not ensure the best fit of the degradation behaviour of the fungicides.

Nutraceutical Potential of Phenolics from ′Brava′ and ′Mansa′ Extra-Virgin Olive Oils on the Inhibition of Enzymes Associated to Neurodegenerative Disorders in Comparison with Those of ′Picual′ and ′Cornicabra′

Molecules, 23, 722, 2018

DOI: 10.3390/molecules23040722

The increasing interest in the Mediterranean diet is based on the protective effects against several diseases, including neurodegenerative disorders. Polyphenol-rich functional foods have been proposed to be unique supplementary and nutraceutical treatments for these disorders. Extra-virgin olive oils (EVOOs) obtained from ′Brava′ and ′Mansa′, varieties recently identified from Galicia (northwestern Spain), were selected for in vitro screening to evaluate their capacity to inhibit key enzymes involved in Alzheimer′s disease (AD) (acetylcholinesterase (AChE), butyrylcholinesterase (BuChE) and 5-lipoxygenase (5-LOX)), major depressive disorder (MDD) and Parkinson′s disease (PD) (monoamine oxidases: hMAO-A and hMAO-B respectively). ′Brava′ oil exhibited the best inhibitory activity against all enzymes, when they are compared to ′Mansa′ oil: BuChE (IC50 = 245 ± 5 and 591 ± 23 mg·mL−1), 5-LOX (IC50 = 45 ± 7 and 106 ± 14 mg·mL−1), hMAO-A (IC50 = 30 ± 1 and 72 ± 10 mg·mL−1) and hMAO-B (IC50 = 191 ± 8 and 208 ± 14 mg·mL−1), respectively. The inhibitory capacity of the phenolic extracts could be associated with the content of secoiridoids, lignans and phenolic acids.