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The use and production of chemical compounds are subjected to strong legislative pressure. Chemical toxicity and adverse effects derived from exposure to chemicals are key regulatory aspects for a multitude of industries, such as chemical, pharmaceutical, or food, due to direct harm to humans, animals, plants, or the environment. Simultaneously, there are growing demands on the authorities to replace traditional in vivo toxicity tests carried out on laboratory animals (e.g., European Union REACH/3R principles, Tox21 and ToxCast by the U.S. government, etc.) with in silica computational models. This is not only for ethical aspects, but also because of its greater economic and time efficiency, as well as more recently because of their superior reliability and robustness than in vivo tests, mainly since the entry into the scene of artificial intelligence (AI)‐based models, promoting and setting the necessary requirements that these new in silico methodologies must meet. This review offers a multidisciplinary overview of the state of the art in the application of AI‐based methodologies for the fulfillment of regulatory‐related toxicological issues. This article is categorized under: Data Science > Chemoinformatics Data Science > Artificial Intelligence/Machine Learning
Efrén Pérez Santín; Raquel Rodríguez Solana; Mariano González García; María Del Mar García Suárez; Gerardo David Blanco Díaz; María Dolores Cima Cabal; José Manuel Moreno Rojas; José Ignacio López Sánchez. Toxicity prediction based on artificial intelligence: A multidisciplinary overview. WIREs Computational Molecular Science 2021, 11, e1516 .
AMA StyleEfrén Pérez Santín, Raquel Rodríguez Solana, Mariano González García, María Del Mar García Suárez, Gerardo David Blanco Díaz, María Dolores Cima Cabal, José Manuel Moreno Rojas, José Ignacio López Sánchez. Toxicity prediction based on artificial intelligence: A multidisciplinary overview. WIREs Computational Molecular Science. 2021; 11 (5):e1516.
Chicago/Turabian StyleEfrén Pérez Santín; Raquel Rodríguez Solana; Mariano González García; María Del Mar García Suárez; Gerardo David Blanco Díaz; María Dolores Cima Cabal; José Manuel Moreno Rojas; José Ignacio López Sánchez. 2021. "Toxicity prediction based on artificial intelligence: A multidisciplinary overview." WIREs Computational Molecular Science 11, no. 5: e1516.
BACKGROUND Mentha pulegium is an aromatic and medicinal plant used in different Mediterranean herb‐based liqueurs, whose phytochemical composition depends on the elaboration technique used. The aim of this work was to investigate differences in the sensory, chemical, and biological characteristics of pennyroyal liqueurs elaborated by hydro‐alcoholic (HI) and aqueous (AI) infusions, percolation (P), maceration (M), and distillation (D) techniques, and by the mixture of spirit with pennyroyal essential oil (EO). The volatile composition determined by gas chromatography–mass spectrometry (GC–MS) and gas chromatography coupled to flame ionization detection (GC–FID), the total phenolic (TPC) and flavonoid (TFC) contents, the antioxidant (AC), and enzyme (α‐glucosidase, tyrosinase, and acetylcholinesterase) inhibitory capacities, and the sensory analysis by napping, were evaluated in the liqueurs obtained. RESULTS Monoterpenes and sesquiterpenes were the main volatiles present in liqueurs. The M, P, HI, and AI liqueurs showed the highest TPC, TFC, and AC values; and pulegone, the main hepatotoxic chemotype, was found in concentrations that gave rise to concern. The D and EO liqueurs stand out for their acceptable pulegone content and greater tyrosinase inhibition. Similar liqueur classifications were achieved by sensory analyses, and physico‐chemical and biological analyses using multiple factor and principal component analyses, respectively. CONCLUSION These results are an important contribution to the identification of the most appropriate elaboration conditions for herbal liqueurs with the healthiest chemical composition and functional properties. © 2020 Society of Chemical Industry
Raquel Rodríguez‐Solana; Eduardo Esteves; Inês Mansinhos; Sandra Gonçalves; Efrén Pérez‐Santín; Ludovina Galego; Anabela Romano. Influence of elaboration process on chemical, biological, and sensory characteristics of E uropean pennyroyal liqueurs. Journal of the Science of Food and Agriculture 2020, 101, 4076 -4089.
AMA StyleRaquel Rodríguez‐Solana, Eduardo Esteves, Inês Mansinhos, Sandra Gonçalves, Efrén Pérez‐Santín, Ludovina Galego, Anabela Romano. Influence of elaboration process on chemical, biological, and sensory characteristics of E uropean pennyroyal liqueurs. Journal of the Science of Food and Agriculture. 2020; 101 (10):4076-4089.
Chicago/Turabian StyleRaquel Rodríguez‐Solana; Eduardo Esteves; Inês Mansinhos; Sandra Gonçalves; Efrén Pérez‐Santín; Ludovina Galego; Anabela Romano. 2020. "Influence of elaboration process on chemical, biological, and sensory characteristics of E uropean pennyroyal liqueurs." Journal of the Science of Food and Agriculture 101, no. 10: 4076-4089.
Carob liqueur is a traditional Mediterranean alcoholic beverage obtained via a wide range of production techniques contributing to the different organoleptic attributes of the final product. The aim of this research was to evaluate the stability of the chemical composition and biological capacities (antioxidant and enzyme inhibition) under in vitro simulated gastrointestinal digestion of liqueurs prepared by flavouring the fig spirit with carob pulp by maceration, distillation, percolation, or aqueous and hydro-alcoholic infusions. For this purpose, the phenolic and furanic compositions, the total phenolic (TPC) and flavonoid (TFC) contents, antioxidant capacity (AC), and enzyme inhibitory potential against acethylcholinesterase, tyrosinase, α-glucosidase and α-amylase enzymes were evaluated. The content of gallic acid decreased after gastrointestinal digestion, while TPC, TFC, and AC significantly increased after each digestion phase. Overall, no significantly different enzyme inhibitions (p < 0.05) were observed among digested liqueurs, with moderate inhibition against acethylcholinesterase and tyrosinase (enzymes related with neurodegenerative diseases), and potent and low inhibitory capacities for α-glucosidase and α-amylase, respectively (ideal conditions employed in antidiabetic therapy). The study indicates that hydro-alcoholic infusion and maceration were the most appropriate methods to obtain liqueurs with higher values of the aforementioned parameters and safe levels of toxic furanics.
Raquel Rodríguez-Solana; Natacha Coelho; Antonio Santos-Rufo; Sandra Gonçalves; Efrén Pérez-Santín; Anabela Romano. The Influence of In Vitro Gastrointestinal Digestion on the Chemical Composition and Antioxidant and Enzyme Inhibitory Capacities of Carob Liqueurs Obtained with Different Elaboration Techniques. Antioxidants 2019, 8, 563 .
AMA StyleRaquel Rodríguez-Solana, Natacha Coelho, Antonio Santos-Rufo, Sandra Gonçalves, Efrén Pérez-Santín, Anabela Romano. The Influence of In Vitro Gastrointestinal Digestion on the Chemical Composition and Antioxidant and Enzyme Inhibitory Capacities of Carob Liqueurs Obtained with Different Elaboration Techniques. Antioxidants. 2019; 8 (11):563.
Chicago/Turabian StyleRaquel Rodríguez-Solana; Natacha Coelho; Antonio Santos-Rufo; Sandra Gonçalves; Efrén Pérez-Santín; Anabela Romano. 2019. "The Influence of In Vitro Gastrointestinal Digestion on the Chemical Composition and Antioxidant and Enzyme Inhibitory Capacities of Carob Liqueurs Obtained with Different Elaboration Techniques." Antioxidants 8, no. 11: 563.
Thymus lotocephalus G. Lopez & R. Morales is an aromatic species endemic to the south of Portugal with medicinal properties. The aim of this work was to evaluate the effect of elicitors, cytokinin, and different sucrose concentrations on chemical composition and antioxidant activity of extracts from in vitro regenerated shoots. Elicitors (YE: yeast extract, salicylic acid, and AgNO3) were added directly to the medium. Phytochemical analysis include evaluation of total phenolic (TPC), flavonoid (TFC), and rosmarinic acid (RAC) contents. The TPCs and TFCs were determined by Folin-Ciocalteu and aluminum chloride colorimetric assays, respectively. Rosmarinic acid (RA), the main compound found in the studied extracts, was quantified by liquid chromatography-photodiode array detector. Results showed that the cytokinin benzyladenine has an inhibitory effect on TPC, TFC and RAC, as well as on antioxidant activity. TPC was only significantly improved by the presence of YE (from 95.49 ± 3.34 to 118.34 ± 6.24 mgGAE/gextract) and TFCs were not affected by elicitation. The increase in sucrose concentration, from 2 to 4%, and the three elicitors tested, particularly YE, enhanced RACs (from 48.61 ± 0.09 in the control medium to 78.57 ± 0.99 mg/gextract in YE-elicited medium). In accordance with these results, the antioxidant activity measured by 2,2-diphenyl-1-picrylhydrazyl, 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid), and ferric reducing antioxidant power assays was significantly greater in extracts from elicited shoots. Overall, the results obtained suggest that shoots of T. lotocephalus are a good source of antioxidant compounds and showed that the production of RA can be promoted by altering in vitro culture conditions.
Sandra Gonçalves; Inês Mansinhos; Raquel Rodríguez-Solana; Efrén Pérez Santín; Natacha Coelho; Anabela Romano. Elicitation improves rosmarinic acid content and antioxidant activity in Thymus lotocephalus shoot cultures. Industrial Crops and Products 2019, 137, 214 -220.
AMA StyleSandra Gonçalves, Inês Mansinhos, Raquel Rodríguez-Solana, Efrén Pérez Santín, Natacha Coelho, Anabela Romano. Elicitation improves rosmarinic acid content and antioxidant activity in Thymus lotocephalus shoot cultures. Industrial Crops and Products. 2019; 137 ():214-220.
Chicago/Turabian StyleSandra Gonçalves; Inês Mansinhos; Raquel Rodríguez-Solana; Efrén Pérez Santín; Natacha Coelho; Anabela Romano. 2019. "Elicitation improves rosmarinic acid content and antioxidant activity in Thymus lotocephalus shoot cultures." Industrial Crops and Products 137, no. : 214-220.
BACKGROUND The production of the traditional carob liquor from Algarve (Portugal) depends on numerous factors such as carob processing, variety and maceration conditions. An experimental design with 36 runs was created to evaluate the effect of the roasting temperature, particle size, variety of carob and time of maceration on several parameters of carob liquors as gallic acid and total phenolic content, the furanic composition (furfural and 5‐(hydroxymethyl)furfural), browning index and in vitro antioxidant capacity. RESULTS The results revealed that carob variety was the independent variable with the greatest effect on antioxidant capacity, total phenolic and gallic acid content. In particular, AIDA liquors presented the highest results, mainly those prepared with unroasted carob. Meanwhile, Galhosa and Mulata liquors showed the greatest concentrations when the carob pulp was roasted at 150 °C. The furanic composition and browning index were greatly influenced by the carob roasting degree. CONCLUSION The levels of the main toxic furanics present in carob liquors, furfural and 5‐(hydroxymethyl)furfural, suggest a safe consumption of these beverages even in samples of carobs with the maximum roasting degree. The smallest carob particle size favoured the highest phenolic extraction, while the longest maceration periods decreased the concentration of the toxic furanic compounds studied. This article is protected by copyright. All rights reserved.
Raquel Rodríguez-Solana; José Manuel Salgado; Efrén Pérez-Santín; Anabela Romano. Effect of carob variety and roasting on the antioxidant capacity, and the phenolic and furanic contents of carob liquors. Journal of the Science of Food and Agriculture 2018, 99, 2697 -2707.
AMA StyleRaquel Rodríguez-Solana, José Manuel Salgado, Efrén Pérez-Santín, Anabela Romano. Effect of carob variety and roasting on the antioxidant capacity, and the phenolic and furanic contents of carob liquors. Journal of the Science of Food and Agriculture. 2018; 99 (6):2697-2707.
Chicago/Turabian StyleRaquel Rodríguez-Solana; José Manuel Salgado; Efrén Pérez-Santín; Anabela Romano. 2018. "Effect of carob variety and roasting on the antioxidant capacity, and the phenolic and furanic contents of carob liquors." Journal of the Science of Food and Agriculture 99, no. 6: 2697-2707.
Fig fruits (Ficus carica L.) are used in several Mediterranean countries to produce alcoholic spirits, with either plurivarietal dried figs or, monovarietal fresh figs as the raw material. To determine the influence of different varietal attributes and production methods on the quality of fig spirits, we analyzed the volatile compounds that contribute to the aroma and organoleptic characteristics of spirits derived from eight Portuguese varieties of fresh figs, as well as mixtures of dried figs processed in the laboratory and plurivarietal fig spirits already in the market. The quantification of major and minor volatiles by GC-FID revealed that the plurivarietal dried fig spirits contained greater quantities of short-chain fatty acid esters and higher alcohols (associated with poor-quality spirits) and compounds with a negative influence on aroma and flavor (such as ethyl lactate, ethyl acetate and diethyl succinate) than the fresh fig spirits. HS-SPME/GC–MS analysis detected 130 volatile compounds, among which the esters ethyl decanoate, ethyl octanoate and ethyl dodecanoate, the aldehydes benzaldehyde and furfural, the monoterpene limonene and the norisoprenoide β-damascenone were common constituents in most of the spirits. The volatile profile of all dried fig distillates was similar and diverse, reflecting the plurivarietal origin, whereas the monovarietal fresh fig spirits produced distinct profiles (sufficient for varietal chemical differentiation), with Burjassote branco distillates containing the greatest number of volatile compounds. This volatile analysis provides a way to determine the quality of fig spirits objectively and to develop spirits with novel characteristics for the market.
Raquel Rodríguez-Solana; Ludovina R. Galego; Efrén Pérez-Santín; Anabela Romano. Production method and varietal source influence the volatile profiles of spirits prepared from fig fruits (Ficus carica L.). European Food Research and Technology 2018, 244, 2213 -2229.
AMA StyleRaquel Rodríguez-Solana, Ludovina R. Galego, Efrén Pérez-Santín, Anabela Romano. Production method and varietal source influence the volatile profiles of spirits prepared from fig fruits (Ficus carica L.). European Food Research and Technology. 2018; 244 (12):2213-2229.
Chicago/Turabian StyleRaquel Rodríguez-Solana; Ludovina R. Galego; Efrén Pérez-Santín; Anabela Romano. 2018. "Production method and varietal source influence the volatile profiles of spirits prepared from fig fruits (Ficus carica L.)." European Food Research and Technology 244, no. 12: 2213-2229.
Carob pod, fig and almond liqueurs are produced in various Mediterranean regions. This work reports the mineral content of these traditional beverages and evaluates the influence of the raw material. Twenty‐five fruit liqueurs from 16 producers were analysed. A simple open‐vessel sample mineralization by wet digestion using nitric acid–hydrogen peroxide (1:1) was used before spectrometric analysis. Nine essential elements (Cu, Ca, Mg, Na, K, Fe, Zn, Mn and P) and two non‐essentials (Cd and Pb) were quantified by microwave plasma–atomic emission spectrometry (MP‐AES). Carob liqueur presented the broader profile of minerals and was the only fruit liqueur containing iron (72.7% of samples), phosphorous, manganese and low levels of lead (in two of the 11 samples). Conversely, almond liqueurs contained the lowest mineral content with only five elements detected. Fruit liqueurs showed variability in mineral content even within the same liqueur, presumably as a consequence of the different manufacturing processes. Despite this variability, application of principal component analysis to essential mineral concentrations (K, Na, Ca, Mg, Mn, Fe and Zn) resulted in satisfactory classification (PC1 and PC2 accounting for 78.5% of the total variance) of the Portuguese liqueurs evaluated. Copyright © 2018 The Institute of Brewing & Distilling
Raquel Rodríguez-Solana; Jorge Carlier; Maria Clara Costa; Anabela Romano. Multi-element characterisation of carob, fig and almond liqueurs by MP-AES. Journal of the Institute of Brewing 2018, 124, 300 -309.
AMA StyleRaquel Rodríguez-Solana, Jorge Carlier, Maria Clara Costa, Anabela Romano. Multi-element characterisation of carob, fig and almond liqueurs by MP-AES. Journal of the Institute of Brewing. 2018; 124 (3):300-309.
Chicago/Turabian StyleRaquel Rodríguez-Solana; Jorge Carlier; Maria Clara Costa; Anabela Romano. 2018. "Multi-element characterisation of carob, fig and almond liqueurs by MP-AES." Journal of the Institute of Brewing 124, no. 3: 300-309.
Bruno Filipe Figueiras Medronho; Sandra Gonçalves; Raquel Rodríguez-Solana; Artur J.M. Valente; Anabela Romano. Interactions between Bio-Based Compounds and Cyclodextrins. Cyclodextrin - A Versatile Ingredient 2018, 1 .
AMA StyleBruno Filipe Figueiras Medronho, Sandra Gonçalves, Raquel Rodríguez-Solana, Artur J.M. Valente, Anabela Romano. Interactions between Bio-Based Compounds and Cyclodextrins. Cyclodextrin - A Versatile Ingredient. 2018; ():1.
Chicago/Turabian StyleBruno Filipe Figueiras Medronho; Sandra Gonçalves; Raquel Rodríguez-Solana; Artur J.M. Valente; Anabela Romano. 2018. "Interactions between Bio-Based Compounds and Cyclodextrins." Cyclodextrin - A Versatile Ingredient , no. : 1.
Carob liqueur is a traditional alcoholic beverage manufactured by maceration of plurivarietal carobs with plant-based ethyl alcohols. The main purpose of this research was to investigate the influence of the carob variety and different pod processing processes, on the antioxidant capacity (AC) and total phenolic content (TPC) of the final liquor (fruit macerated in 45% v/v of alcohol). For this, pods from three carob varieties characteristic from the Algarve region were tested: Galhosa, Mulata and AIDA. Fig distillate was the fruit-based ethanol used. The maceration time (one or three weeks), the particle size (flour or pieces) and three roasted degrees (unroasted, 120 °C and 150 °C), were the studied processing variables. Ferric Reducing Ability of Plasma (FRAP) and DPPH free radical scavenging methods were used to measure the AC of the liquors and the TPC was determined by the Folin-Ciocalteu method. The results showed that among the carob varieties studied only AIDA had significant differences (p < 0.05) in AC (FRAP method) and TPC, and there were no significant differences (p < 0.05) in the results regarding the maceration periods tested. Liquors elaborated from Galhosa and Mulata carob flour roasted at 150 °C and macerated for one week, showed the highest AC, 9.47 ± 0.55 and 11.54 ± 0.71 mM AAE, respectively, and TPC, 766.72 ± 0.66 and 942.81 ± 42.87 mg GAE/L, respectively. In AIDA liquors, the highest AC (23.48 ± 1.64 mM AAE) and TPC (2277.19 ± 171.03 mg GAE/L) values were observed in samples produced with unroasted carob flour after three weeks of maceration.
Raquel Rodríguez-Solana; Miguel Dantas; Anabela Romano. Influence of Carob Pod (Ceratonia siliqua L.) Variety and Processing on the Antioxidant Capacity and Total Phenolic Content of Carob Liquors. INCREaSE 2018, 216 -226.
AMA StyleRaquel Rodríguez-Solana, Miguel Dantas, Anabela Romano. Influence of Carob Pod (Ceratonia siliqua L.) Variety and Processing on the Antioxidant Capacity and Total Phenolic Content of Carob Liquors. INCREaSE. 2018; ():216-226.
Chicago/Turabian StyleRaquel Rodríguez-Solana; Miguel Dantas; Anabela Romano. 2018. "Influence of Carob Pod (Ceratonia siliqua L.) Variety and Processing on the Antioxidant Capacity and Total Phenolic Content of Carob Liquors." INCREaSE , no. : 216-226.
Background and AimsThe ageing process, in wooden barrels, is used to improve the sensory quality of wines and distillates. This process, however, is costly, often leading to an alternative strategy of using wood fragments. The main aim of this work was to evaluate the influence of size, toast level and origin of the oak fragments on the composition of grape marc distillates.Methods and ResultsThe accelerated ageing process of grape marc distillate was optimised with a Box–Benhken experimental design. Five dependent variables were evaluated: the concentration of vanillin, whiskey lactone and phenolic substances, the antioxidant activity and the colour parameters to determine the influence of the independent variables: concentration of oak fragments, proportion of ethanol in Galician grape marc distillate (Orujo) and the time of maceration. The concentration of oak fragments was the variable with the greatest effect on the dependent variables evaluated, except for whiskey lactone. The optimal conditions obtained were applied in 11 experimental accelerated ageing processes to study the influence of size, toast level and origin of the oak fragments on the parameters previously mentioned.ConclusionsThe best results were obtained with the smaller fragment size (granular) from Quercus petraea with medium toast level. The contact time did not significantly influence the parameters evaluated.Significance of the StudyThis study, performed at a micro-scale, determined the optimum conditions for greater extraction of compounds from oak with beneficial characteristics: volatile compounds with positive notes, vanillin and whiskey lactone, and the phenolic substances with antioxidant properties. This option allows producers to reduce considerably the cost of the process.
Raquel Rodríguez Solana; S. Rodríguez‐Freigedo; J.M. Salgado; José Manuel Domínguez; S. Cortés‐Diéguez. Optimisation of accelerated ageing of grape marc distillate on a micro-scale process using a Box-Benhken design: influence of oak origin, fragment size and toast level on the composition of the final product. Australian Journal of Grape and Wine Research 2016, 23, 5 -14.
AMA StyleRaquel Rodríguez Solana, S. Rodríguez‐Freigedo, J.M. Salgado, José Manuel Domínguez, S. Cortés‐Diéguez. Optimisation of accelerated ageing of grape marc distillate on a micro-scale process using a Box-Benhken design: influence of oak origin, fragment size and toast level on the composition of the final product. Australian Journal of Grape and Wine Research. 2016; 23 (1):5-14.
Chicago/Turabian StyleRaquel Rodríguez Solana; S. Rodríguez‐Freigedo; J.M. Salgado; José Manuel Domínguez; S. Cortés‐Diéguez. 2016. "Optimisation of accelerated ageing of grape marc distillate on a micro-scale process using a Box-Benhken design: influence of oak origin, fragment size and toast level on the composition of the final product." Australian Journal of Grape and Wine Research 23, no. 1: 5-14.
Twenty-eight commercial herb liqueurs, elaborated by maceration of aromatic and medicinal plants in grape marc distillate, were analysed. Thirty-two volatile compounds were identified and quantified by gas chromatography–mass spectrometry, whereas seven phenols were determined by high-performance liquid chromatography with UV detection. All compounds showed significant differences among the samples analysed as consequence of the initial composition of the distillate and the plants and spices used in the liqueur elaboration. Of the 32 volatile compounds identified, 18 were considered to be impact odorants (odour activity value ≥1) and these were classified into six odorant series. Spice, fruity and floral were the series that contributed the most to the aroma profile of the evaluated liqueurs. A first principal components analysis (PCA) was performed on the concentration of the seven phenols and these accounted for 75.37% of the total variance and a second PCA was performed on the concentration of the 18 impact odorants and these accounted for 60.96% of the total variance; allowing for the classification of the liqueur samples into three different groups. Copyright © 2016 The Institute of Brewing & Distilling
Raquel Rodríguez Solana; José Manuel Salgado; José Manuel Domínguez; Sandra Cortés-Diéguez. Phenolic compounds and aroma-impact odorants in herb liqueurs elaborated by maceration of aromatic and medicinal plants in grape marc distillates. Journal of the Institute of Brewing 2016, 122, 653 -660.
AMA StyleRaquel Rodríguez Solana, José Manuel Salgado, José Manuel Domínguez, Sandra Cortés-Diéguez. Phenolic compounds and aroma-impact odorants in herb liqueurs elaborated by maceration of aromatic and medicinal plants in grape marc distillates. Journal of the Institute of Brewing. 2016; 122 (4):653-660.
Chicago/Turabian StyleRaquel Rodríguez Solana; José Manuel Salgado; José Manuel Domínguez; Sandra Cortés-Diéguez. 2016. "Phenolic compounds and aroma-impact odorants in herb liqueurs elaborated by maceration of aromatic and medicinal plants in grape marc distillates." Journal of the Institute of Brewing 122, no. 4: 653-660.
Herbal liqueurs are alcoholic beverages produced by maceration or distillation of aromatic and medicinal plants, highly valued by their medicinal properties, in alcohol. The process conditions, the number and quantity of plant employed will have a great influence in the quality of the liqueur obtained. The aim of this research was to optimize these important variables. A Box-Benhken experimental design was used to evaluate the independent variables: alcohol content, amount of plant and time during the experimental maceration of plants in grape marc distillate. Four plants were assessed, being the main compound of each plant the dependent variables evaluated to follow the evolution of the maceration process. Bisabolol oxide A in Matricaria recutita L., linalool in Coriander sativum L. and eucalyptol in Eucalyptus globulus Labill. were quantified by GC-FID; meanwhile glycyrrhizic acid in Glycyrrhiza glabra L was determined by HPLC-DAD. Other dependent variables were also evaluated: total phenolic content, color parameters and consumers’ preference (appearance). The experimental designs allowed selecting optima maceration conditions for each parameter, including the preference score of consumers. 70% (v/v) of ethanol, 40 g/L of plant concentration and a maceration process of three weeks.
Raquel Rodríguez Solana; Laura Vázquez-Araújo; José Manuel Salgado; José Manuel Domínguez; Sandra Cortés-Diéguez. Optimization of the process of aromatic and medicinal plant maceration in grape marc distillates to obtain herbal liqueurs and spirits. Journal of the Science of Food and Agriculture 2016, 96, 4760 -4771.
AMA StyleRaquel Rodríguez Solana, Laura Vázquez-Araújo, José Manuel Salgado, José Manuel Domínguez, Sandra Cortés-Diéguez. Optimization of the process of aromatic and medicinal plant maceration in grape marc distillates to obtain herbal liqueurs and spirits. Journal of the Science of Food and Agriculture. 2016; 96 (14):4760-4771.
Chicago/Turabian StyleRaquel Rodríguez Solana; Laura Vázquez-Araújo; José Manuel Salgado; José Manuel Domínguez; Sandra Cortés-Diéguez. 2016. "Optimization of the process of aromatic and medicinal plant maceration in grape marc distillates to obtain herbal liqueurs and spirits." Journal of the Science of Food and Agriculture 96, no. 14: 4760-4771.
Phenolic compounds (benzoic and cinnamic acid derivatives) were determined by high-performance liquid chromatography with multiple wavelength detector (HPLC- -MWD) in grape marc distillates aged in Quercus petraea, Quercus robur and Quercus alba wooden barrels. In addition to colour indices and evaluable polyphenols, all samples were described by sensorial analysis. There were significant differences in the mean concentrations of the majority of phenolic compounds among the samples. Gallic and benzoic acids were the most abundant and samples aged in Q. robur from Galicia (NW of Spain) had the highest concentration of most of the determined phenols. Grape marc distillates aged in Q. robur obtained the highest values of all sensorial attributes, whereas samples aged in Q. petraea and Q. alba obtained similar scores. Principal component analysis accounted for 88.32% of total variance, showing a good separation of aged distillates in terms of phenolic compounds and colour characteristics, according to the species and origin of the oak wood used in the ageing process.
Raquel Rodríguez Solana; José Manuel Salgado; José Manuel Domínguez; Sandra Cortés-Diéguez. First Approach to the Analytical Characterization of Barrel-Aged Grape Marc Distillates Using Phenolic Compounds and Colour Parameters. Food Technology and Biotechnology 2014, 52, 391 -402.
AMA StyleRaquel Rodríguez Solana, José Manuel Salgado, José Manuel Domínguez, Sandra Cortés-Diéguez. First Approach to the Analytical Characterization of Barrel-Aged Grape Marc Distillates Using Phenolic Compounds and Colour Parameters. Food Technology and Biotechnology. 2014; 52 (4):391-402.
Chicago/Turabian StyleRaquel Rodríguez Solana; José Manuel Salgado; José Manuel Domínguez; Sandra Cortés-Diéguez. 2014. "First Approach to the Analytical Characterization of Barrel-Aged Grape Marc Distillates Using Phenolic Compounds and Colour Parameters." Food Technology and Biotechnology 52, no. 4: 391-402.
Raquel Rodríguez-Solana; Dimitra J. Daferera; Christina Mitsi; Panayiotis Trigas; Moschos Polissiou; Petros A. Tarantilis. Comparative chemotype determination of Lamiaceae plants by means of GC–MS, FT-IR, and dispersive-Raman spectroscopic techniques and GC-FID quantification. Industrial Crops and Products 2014, 62, 22 -33.
AMA StyleRaquel Rodríguez-Solana, Dimitra J. Daferera, Christina Mitsi, Panayiotis Trigas, Moschos Polissiou, Petros A. Tarantilis. Comparative chemotype determination of Lamiaceae plants by means of GC–MS, FT-IR, and dispersive-Raman spectroscopic techniques and GC-FID quantification. Industrial Crops and Products. 2014; 62 ():22-33.
Chicago/Turabian StyleRaquel Rodríguez-Solana; Dimitra J. Daferera; Christina Mitsi; Panayiotis Trigas; Moschos Polissiou; Petros A. Tarantilis. 2014. "Comparative chemotype determination of Lamiaceae plants by means of GC–MS, FT-IR, and dispersive-Raman spectroscopic techniques and GC-FID quantification." Industrial Crops and Products 62, no. : 22-33.
Introduction Plants from the Lamiaceae family have been known traditionally for their beneficial health-promoting properties, attributed to their anti-inflammatory, anaesthetic and anti-microbial effects. Objective The purposes of this study was to characterise the essential oils from four Lamiaceae plants by applying different extraction techniques. Methods Accelerated solvent (ASE), Soxhlet and supercritical fluid (SFE) extraction methods were compared for their efficiency in obtaining the essential oils from plants. The volatile compounds were identified by GC–MS and the main chemotype was quantified by GC with flame ionisation detection (FID). Phenolic compounds were identified and quantified by HPLC and electrospray ionisation (ESI) with MS/MS. Results The essential oils Mentha piperita (ct. menthol/menthone), Rosmarinus officinalis L. (ct. eucalyptol/camphor) and Origanum vulgare (ct. carvacrol/thymol), whereas Thymus vulgaris L. was found to be a pure chemotype (ct. thymol). All three extracts also contained six phenolic compounds. The highest extraction yields were achieved by the Soxhlet and ASE techniques, with M. piperita and R. officinalis L. producing the highest concentrations of rosmarinic and carnosic acids. Finally, it was observed that M. piperita and O. vulgare produced the highest total phenolic content, whereas R. officinalis L. and T. vulgaris L. produced the highest anti-oxidant activity. Conclusion The ASE and Soxhlet extraction techniques presented the highest yields of volatile and phenolic compounds, showing their suitability to characterise the chemical profile of aromatic plants. Copyright © 2014 John Wiley & Sons, Ltd.We are grateful to the Spanish Ministry of Science and Innovation (project CTQ2011-28967) for their financial support of this work, which also has partial financial support from the FEDER funds of the European Union. Jose Manuel Salgado is grateful for a Postdoctoral fellowship (EX-2010-0402) from the Education Ministry of the Spanish Government
Raquel Rodríguez Solana; José Manuel Salgado; José Manuel Domínguez; Sandra Cortés-Diéguez. Comparison of Soxhlet, Accelerated Solvent and Supercritical Fluid Extraction Techniques for Volatile (GC-MS and GC/FID) and Phenolic Compounds (HPLC-ESI/MS/MS) fromLamiaceaeSpecies. Phytochemical Analysis 2014, 26, 61 -71.
AMA StyleRaquel Rodríguez Solana, José Manuel Salgado, José Manuel Domínguez, Sandra Cortés-Diéguez. Comparison of Soxhlet, Accelerated Solvent and Supercritical Fluid Extraction Techniques for Volatile (GC-MS and GC/FID) and Phenolic Compounds (HPLC-ESI/MS/MS) fromLamiaceaeSpecies. Phytochemical Analysis. 2014; 26 (1):61-71.
Chicago/Turabian StyleRaquel Rodríguez Solana; José Manuel Salgado; José Manuel Domínguez; Sandra Cortés-Diéguez. 2014. "Comparison of Soxhlet, Accelerated Solvent and Supercritical Fluid Extraction Techniques for Volatile (GC-MS and GC/FID) and Phenolic Compounds (HPLC-ESI/MS/MS) fromLamiaceaeSpecies." Phytochemical Analysis 26, no. 1: 61-71.
Oleoresin extraction from fennel seeds using a supercritical fluid extraction (SFE) was carried out. Box–Behnken experimental design was used to optimize the SFE variables: pressure (10, 17.5, and 25 MPa), temperature (313.15, 323.15, and 333.15 K) and time of extraction (1, 2.5, and 4 h). Different percentages of methanol (0, 3, and 6%) were also evaluated to improve the extraction of the corresponding volatile compounds. Besides volatile profile characterization of fennel seeds, the amount of estragole was determined (by gas chromatography-flame ionization detector (GC-FID)) due to its recent concern in being considered a potential carcinogen agent. The optimal values of SFE variables for methanol extracts were high levels of pressure (24 MPa), 333.15 K of temperature, 3.41 h of extraction time, and an intermediate value of methanol percentage (3%), obtaining an optimal value of 1320 ± 260 mg of estragole/kg dry plant. The volatile profile of the methanol extracts was evaluated by gas chromatography–mass spectrometry (GC–MS) obtaining mainly, terpenes, phenyl derivatives, and fatty acids
Raquel Rodríguez Solana; José Manuel Salgado; José Manuel Domínguez; Sandra Cortés-Diéguez. Estragole quantity optimization from fennel seeds by supercritical fluid extraction (carbon dioxide–methanol) using a Box–Behnken design. Characterization of fennel extracts. Industrial Crops and Products 2014, 60, 186 -192.
AMA StyleRaquel Rodríguez Solana, José Manuel Salgado, José Manuel Domínguez, Sandra Cortés-Diéguez. Estragole quantity optimization from fennel seeds by supercritical fluid extraction (carbon dioxide–methanol) using a Box–Behnken design. Characterization of fennel extracts. Industrial Crops and Products. 2014; 60 ():186-192.
Chicago/Turabian StyleRaquel Rodríguez Solana; José Manuel Salgado; José Manuel Domínguez; Sandra Cortés-Diéguez. 2014. "Estragole quantity optimization from fennel seeds by supercritical fluid extraction (carbon dioxide–methanol) using a Box–Behnken design. Characterization of fennel extracts." Industrial Crops and Products 60, no. : 186-192.
In situ extractive fermentation was used to produce 4-vinyl derivatives from hydroxycinnamic acids extracted from corn cobs by recombinant Escherichia coli cells expressing Lactobacillus plantarum phenolic acid descarboxylase (PAD) gene. This microorganism mainly produced 4-vinylphenol (4VP) from p-coumaric acid (p-CA). In the first study , we observed that the concentrations of 4VP are higher than 1g/L which had a negative impact on decarboxylation of p-CA to 4VP by recombinant E. coli cells. Because of this, and in order to improve the downstream process, a two-phase aqueous-organic solvent system was developed. The results of the extractive fermentation indicated that it was possible to use hydrolyzates as aqueous phase to bioproduce 4VP, and recover simultaneously the product in the organic phase containing hexane. The detoxification of pre-treated corn cob alkaline hydrolyzate improved 4VP production up to 1003.5mg/L after 24h fermentation (QP=41.813mg/Lh). Additionally, preliminary experiments using cells immobilized in calcium alginate showed to be a good system for the biotransform of p-CA to 4VP in extractive fermentation, although the process hindered partially the recovery of 4VP in the organic phase. © 2014 Elsevier Inc.Spanish Ministry of Science and Innovation for the financial support of this work (CTQ2011-28967 and AGL2011-22745 projects), which has partial financial support from the FEDER funds of the European Union. J.M.S. is grateful for Postdoctoral fellowship (SFRH / BPD / 84440 / 2012) of Fundação para a Ciência e Tecnologia – FCT.Peer Reviewe
José Manuel Salgado; Raquel Rodríguez-Solana; José Antonio Curiel; Blanca De Las Rivas; Rosario Muñoz; José Manuel Domínguez. Bioproduction of 4-vinylphenol from corn cob alkaline hydrolyzate in two-phase extractive fermentation using free or immobilized recombinant E. coli expressing pad gene. Enzyme and Microbial Technology 2014, 58-59, 22 -28.
AMA StyleJosé Manuel Salgado, Raquel Rodríguez-Solana, José Antonio Curiel, Blanca De Las Rivas, Rosario Muñoz, José Manuel Domínguez. Bioproduction of 4-vinylphenol from corn cob alkaline hydrolyzate in two-phase extractive fermentation using free or immobilized recombinant E. coli expressing pad gene. Enzyme and Microbial Technology. 2014; 58-59 ():22-28.
Chicago/Turabian StyleJosé Manuel Salgado; Raquel Rodríguez-Solana; José Antonio Curiel; Blanca De Las Rivas; Rosario Muñoz; José Manuel Domínguez. 2014. "Bioproduction of 4-vinylphenol from corn cob alkaline hydrolyzate in two-phase extractive fermentation using free or immobilized recombinant E. coli expressing pad gene." Enzyme and Microbial Technology 58-59, no. : 22-28.
Raquel Rodríguez-Solana; José Manuel Salgado; José Manuel Domínguez; Sandra Cortés. Assessment of minerals in aged grape marc distillates by FAAS/FAES and ICP-MS. Characterization and safety evaluation. Food Control 2014, 35, 49 -55.
AMA StyleRaquel Rodríguez-Solana, José Manuel Salgado, José Manuel Domínguez, Sandra Cortés. Assessment of minerals in aged grape marc distillates by FAAS/FAES and ICP-MS. Characterization and safety evaluation. Food Control. 2014; 35 (1):49-55.
Chicago/Turabian StyleRaquel Rodríguez-Solana; José Manuel Salgado; José Manuel Domínguez; Sandra Cortés. 2014. "Assessment of minerals in aged grape marc distillates by FAAS/FAES and ICP-MS. Characterization and safety evaluation." Food Control 35, no. 1: 49-55.
Fennel (Foeniculum vulgare Miller) is an aromatic plant used, among other applications, in the production of traditional herbal liqueurs. In this study, essential oils from fennel were extracted applying two techniques, Soxhlet and Accelerated Solvent Extraction (ASE). The extracts obtained were characterized by CG-MS. Taking into account that estragole is the major constituent of fennel and due to recent studies pointed out its possible carcinogenic properties; this compound was also quantified by CG-FID. The quantification method showed good linearity (r2 = 0.998) and precision (RSD < 5%) with low values of detection (LOD) and quantification (LOQ) limits. A Box-Behnken design was used to correlate three independent variables (temperature, contact time sample-solvent and number of cycles) with the amount of estragole extracted. Meanwhile, the response surface methodology was applied to optimize the extraction of estragole by ASE. The optimal conditions were 125 ºC, 7 min and 3 cycles. On the other hand, the Soxhlet technique was studied step-by-step. Two variables were optimized: time (4 and 8 hours) and solvents, according to their polarity. Methanol and 4 hours of extraction showed the best results both qualitatively and quantitatively. Soxhlet technique provides higher performance of extraction and greater amounts of compounds extracted compared to ASE, but similar concentration of estragole. The shorter time of extraction and the lower amount of solvent used justify the ASE technique choice to characterize fennel essential oils.We are grateful for the financial support of this work to the Spanish Ministry of Science and Innovation (project CTQ2011-28967) which has partial financial support from the FEDER funds of the European Union. Jose Manuel Salgado is grateful for Postdoctoral fellowship (EX-2010-0402) of Education Ministry of Spanish Government
Raquel Rodríguez Solana; José Manuel Salgado; José Manuel Domínguez; Sandra Cortés-Diéguez. Characterization of fennel extracts and quantification of estragole: Optimization and comparison of accelerated solvent extraction and Soxhlet techniques. Industrial Crops and Products 2014, 52, 528 -536.
AMA StyleRaquel Rodríguez Solana, José Manuel Salgado, José Manuel Domínguez, Sandra Cortés-Diéguez. Characterization of fennel extracts and quantification of estragole: Optimization and comparison of accelerated solvent extraction and Soxhlet techniques. Industrial Crops and Products. 2014; 52 ():528-536.
Chicago/Turabian StyleRaquel Rodríguez Solana; José Manuel Salgado; José Manuel Domínguez; Sandra Cortés-Diéguez. 2014. "Characterization of fennel extracts and quantification of estragole: Optimization and comparison of accelerated solvent extraction and Soxhlet techniques." Industrial Crops and Products 52, no. : 528-536.
The suitability of two different cultivars of hop for making herb liqueurs was evaluated in the present study. Grape distillate marc was used to macerate the hop (15 g L−1), and headspace-solid phase microextraction was conducted to determine which volatile compounds migrated from the hop flowers to the liqueur. Also, a descriptive sensory analysis and a consumer study were conducted, with 7 herb liqueurs which had different percentages of hop liqueurs, to determine the acceptability of the product and the liking drivers. Saaz cultivar proved to be a good option to improve or develop herb liqueurs, because the samples which had a 10 and 25 % of Saaz liqueur were the most liked for consumers. Samples which had Nugget liqueur resulted too bitter and with an excess of “herb flavor” for consumers, maybe because of the high concentration of phenolic compounds or the presence of high amounts of certain aromatic compounds (e.g., myrcene, humulene). Saaz hop increased the intensity of “aromatic herbs” flavor and decreased the perception of excess of sweetness of the commercial liqueur. The addition of this cultivar could contribute with new aromatic notes to a product, bringing to the liqueur unique characteristics.
Laura Vázquez-Araújo; Raquel Rodríguez Solana; Sandra M. Cortés-Diéguez; José Manuel Domínguez. Study of the suitability of two hop cultivars for making herb liqueurs: volatile composition, sensory analysis, and consumer study. European Food Research and Technology 2013, 237, 775 -786.
AMA StyleLaura Vázquez-Araújo, Raquel Rodríguez Solana, Sandra M. Cortés-Diéguez, José Manuel Domínguez. Study of the suitability of two hop cultivars for making herb liqueurs: volatile composition, sensory analysis, and consumer study. European Food Research and Technology. 2013; 237 (5):775-786.
Chicago/Turabian StyleLaura Vázquez-Araújo; Raquel Rodríguez Solana; Sandra M. Cortés-Diéguez; José Manuel Domínguez. 2013. "Study of the suitability of two hop cultivars for making herb liqueurs: volatile composition, sensory analysis, and consumer study." European Food Research and Technology 237, no. 5: 775-786.