Building modular FSPM under OpenAlea: concepts and applications

International audienceThe OpenAlea platform (Pradal et al., 2008) was designed to facilitate the integration and inter-operability of heterogeneous models to get comprehensive FSPMs. It relies on Python gluing capabilities, that allow non intrusive integration of programs written in various languages (Fortran, C, C++, R, L-system); and on the dataflow computing paradigm, that promotes decomposition of applications into independent components that can be recombined dynamically into customized workflows. Still, a plugable collection of components is not by itself a solution to the modularity problem in FSPM modeling. First, heterogeneities between components inputs and outputs can lead to exponential needs for specific adaptors and converters to get functional assemblies. Second, several ways exist to decompose models into independent components. This can lead to incompatibilities or difficulties for re-assembly into comprehensive models. Last, users of the platform may find difficult to build applications, without some knowledge on how a simulation has to be reasoned within the data-flow computing paradigm. Here, we propose a modeling strategy to help for building coherent, yet modular FSPM under OpenAlea. We first define the key concepts of this strategy, illustrate how they can be used under Visualea and how it lead to a first set of reusable components resulting from various ecophysiological studies

Green processes for antioxidant polyphenols extraction from food industry by-product

Dans un contexte de développement durable, des méthodologies pour l'optimisation multicritère d'éco-procédés pour la récupération de polyphénols antioxydants à partir de co-produits ont été proposées, tenant compte des rendements en polyphénols totaux, de l'activité antioxydante des extraits obtenus à partir de marc de chicorée ainsi que de la consommation d'énergie de l'équipement durant le temps de traitement. L'étude d'un procédé d'extraction assistée par ultrasons a permis de mettre en évidence les gains en durée de traitement et en énergie grâce à l'application des ultrasons. Un modèle global a été développé comme outil pour l’optimisation multicritère (rendement en polyphénols, activité antioxydante et consommation d'énergie) des conditions d’extraction des polyphénols (intégrant le temps, la température, la composition du solvant et la puissance des ultrasons). Après une étude préliminaire d’enrichissement des extraits en utilisant différents adsorbants, la résine Amberlite XAD 16 a été choisie comme la plus appropriée pour l’adsorption des polyphénols extraits du marc de chicorée. Un procédé intégré permettant d'extraire et de purifier simultanément a permis un enrichissement en polyphénols de 2 à 4 fois des extraits de marc de chicorée. Un modèle permettant l'optimisation multicritère de ce procédé a été proposé en tenant compte de la quantité de polyphénols récupérés, de l'activité antioxydante des extraits et de la consommation d'énergie de l'équipement sur la base des conditions opératoires temps de traitement, débit de la phase aqueuse et ratio marc de chicorée-adsorbant.In a sustainable context, methodologies for multi-criteria optimization of green processes for the recovery of antioxidant polyphenols from by-products have been proposed, taking into account the total polyphenols yield, the antioxidant activity of the extracts obtained from chicory ground and the energy consumption of the equipment during processing time. Study on ultrasound-assisted extraction has helped to highlight the gains in processing time and energy through the application of ultrasounds. A comprehensive model was developed as a tool for multi-criteria optimization (total polyphenols yield, antioxidant activity and energy consumption) of extraction conditions (including time, temperature, solvent composition and power of ultrasounds). After preliminary studies on extract's enrichment using different adsorbents, the Amberlite XAD 16 resin was chosen as the most suitable for the adsorption of polyphenols extracted from chicory ground. An integrated process for simultaneous extraction and purification allowed enrichment in polyphenols of 2 to 4 times of chicory ground extracts. A model for multi-criteria optimization of this process has been proposed taking into account the amount of recovered polyphenols, the antioxidant activity of the extracts and the energy consumption of the equipment in function of operating conditions: processing time, aqueous phase flow and chicory ground-adsorbent ratio

Feedbacks between plant microclimate and morphogenesis in fluctuating environment: analysis for rice using Ecomeristem model coupled with 3D plant and energy balance computation tools in OpenAlea platform.

International audienceno abstrac

Integrated extraction-adsorption process for selective recovery of antioxidant phenolics from food industry by-product

International audienceThis work aimed at proposing a green process for selective recovery of antioxidant polyphenols, in order to propose a sustainable valorisation of chicory grounds, a food-industry by-product. An integrated extraction-adsorption process was performed, enabling simultaneous extraction of phenolics and their purification in a single operation. After selecting the most efficient adsorbent among tested and experimental conditions for adsorption and desorption of antioxidant polyphenols, the integrated process was studied, using a central composite design, considering total polyphenols yield, antioxidant activity and energy consumption of the equipment. Influence of processing time (2, 4 or 6 h), processing flow rate (1, 3 or 5 L.h(-1)) and resin/chicory grounds ratio (1/10, 2/10 or 3/10, d.w./d.w.) were investigated. A mathematical model for multi-criteria optimisation was proposed. The integrated process enabled to improve polyphenols recovery efficiency by 63% and to reduce energy consumption by 2.8 times, compared to conventional process, where extraction and adsorption were performed successively

Modeling and optimization of extraction and energy consumption during ultrasound-assisted extraction of antioxidant polyphenols from pomegranate peels

International audienceUltrasound-assisted extraction (UAE) of antioxidant polyphenols from pomegranate peels (juice production by-products) was studied in an agitated extractor with ultrasound generator and temperature regulation. A mathematical model for multi-criteria optimization of UAE was proposed. This kinetic model permits the following and the prediction of polyphenols extraction yield, antioxidant activity of obtained extracts and energy consumption during extraction process in wide ranges of temperature (20-60 degrees C), ethanol content in the solvent (0-100% EtOH) and ultrasound power density (0-100 W/L). This model allows to visualize and understand the impacts of operating parameters on all three optimization criteria, as well as to find the operating conditions to attain a target extraction yield or antioxidant activity of the extract at minimum time or at minimum energy consumption. The advantage of ultrasound assistance was clearly demonstrated for the reduction of both extraction duration and energy consumption. The obtained high polyphenols yields and high antioxidant activity of the extracts confirmed the suitability of UAE for preparation of antioxidant-rich plant extracts at reduced time and energy from food industry by-products. (c) 2019 American Institute of Chemical Engineers Environ Prog, 38:e13146, 201

Comparative LCA of ultrasound-assisted extraction of polyphenols from chicory grounds under different operational conditions

International audienceDifferent innovative technologies have emerged in the last decades in the field of extraction processes and are commonly considered as green extraction processes. This work aimed at investigating on the environmental performances of one of these technologies, namely ultrasound assisted extraction, using the recognized life cycle assessment (LCA) methodology. The proposed case study was an ultrasound assisted extraction process for the valorization of antioxidant polyphenols from chicory grounds (food industrial by-product), which could find applications as natural antioxidants in food and cosmetic industries. A comparative LCA was carried out with a functional unit defined as obtaining 0.55 L of extract exhibiting 220 mu mol Trolox equivalent antioxidant capacity. This enabled to evaluate variation of environmental impacts as a function of operating conditions. Increasing temperature implied important raise on all impact categories. Use of ethanol in the solvent implied huge increase of impacts, which moderated gains on extraction yield, and pointed out the importance of including environmental impacts criteria as well as productivity and economic criteria while optimizing processes, in the view of tending to more sustainable solutions. Ultrasounds assistance enabled a general reduction of environmental impacts. Hence, this study confirmed (using the recognized LCA tool) environmental benefits of ultrasound assisted extraction

4-Oxo-1,4-dihydropyridines as selective CB2 cannabinoid receptor ligands : structural insights into the design of a novel inverse agonist series.

Growing evidence shows that CB(2) receptor is an attractive therapeutic target. Starting from a series of 4-oxo-1,4-dihydroquinoline-3-carboxamide as selective CB(2) agonists, we describe here the medicinal chemistry approach leading to the development of CB(2) receptor inverse agonists with a 4-oxo-1,4-dihydropyridine scaffold. The compounds reported here show high affinity and potency at the CB(2) receptor while showing only modest affinity for the centrally expressed CB(1) cannabinoid receptor. Further, we found that the functionality of this series is controlled by its C-6 substituent because agonists bear a methyl or a tert-butyl group and inverse agonists, a phenyl or 4-chlorophenyl group, respectively. Finally, in silico studies suggest that the C-6 substituent could modulate the conformation of W6.48 known to be critical in GPCR activation