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[Display omitted] • Fast synthesis of activated carbon occurred in less than 6 min. • Time and energy reduced in Activated Carbon synthesis via single-step microwave pyrolysis. • Largest surface area (1240 m2/g) was achieved in single-step microwave pyrolysis in only 3 min. • Mesoporosity in Activated Carbons influenced markedly the removal of Basic Blue 9. • Activated Carbons showed high CO 2 adsorption and excellent selectivity over N 2 and recyclability. Hierarchical porous activated carbons (ACs) were efficiently synthesized in less than 2 min using microwaves and phosphoric acid (H 3 PO 4), exhibiting excellent potential as adsorbent for carbon dioxide (CO 2) and Methylene Blue (MB). The method emphasizes the development of selective physicochemical and textural properties crucial for CO 2 post-combustion capture and textile dye removal from water, using agricultural waste as carbon precursor to address the environmental and economic challenges associated with the preparation of ACs. Dielectric properties confirmed H 3 PO 4 increased the microwave absorption properties of the biomass. Employing a single-step method, the resulting ACs exhibited large specific surface areas exceeding 1000 m2g−1, achieved in less than 2 min and relatively low energies (2.4 GJ ton-1). Sample 0.4H4 displayed a surface area of 1145 m2g−1 and a significant ultra-micropore (<0.7 nm) content, demonstrating a CO 2 uptake of 4.1 and 2.8 mmolg−1 at 0 and 25 °C, with high CO 2 /N 2 selectivity (>38). The sample exhibited rapid CO 2 uptake in 5 min and efficient regeneration after 20 adsorption–desorption cycles. Sample 0.3H3 developed large mesoporosity and a high surface area of 1217 m2g−1 with less than 3 min of treatment. The maximum dye removal was 281 mgg−1 and adsorption mechanisms involved diffusion into the mesoporous matrix, electrostatic interactions, H-bonding between AC and MB acid groups, and π–π interactions. The experimental data best fitted the Freundlich model. The results confirmed that microwaves have the potential to convert waste to micro-mesoporous ACs that can be used for a wide range of applications with significant processing time reductions and superior product qualities compared to conventional technologies. [ABSTRACT FROM AUTHOR]

• Avocado (Persea americana) cv 'Hass' was analyzed at four ripening stages (RS1-RS4). • Main phenolics were epicatechin and vanillic acid; their concentration increased by 67- and 18-fold, respectively. • Extracts from RS1 and RS2 were most effective against HeLa and RAW 264.7 cells. Avocado is an excellent source of phytochemicals with remarkable bioactive properties. This study evaluated the effect of ripeness stage of 'Hass' avocado on the profile and content of lipophilic and hydrophilic phytochemicals and their in vitro cytotoxic activity. Qualitative and quantitative analyses of the major phytochemicals were conducted in four stages of ripeness, using gas and liquid chromatography analyses. In general, phenolics, carotenoids, tocopherols, and phytosterols tended to increase during ripening. A decrease of individual phytochemicals was observed, namely, protocatechuic acid (0.36 to 0.03 mg 100 g−1 dw) and β-carotene (0.9 to 0.4 mg 100 g−1 dw), while quercetin and δ-tocopherol were only detected in a single ripeness stage (1 and 3, respectively). The major phytochemicals quantified at the end of ripening were epicatechin (12.66 mg 100 g−1 dw), lutein (0.5 mg 100 g−1 dw), α-tocopherol (12.4 mg 100 g−1 oil) and β-sitosterol (35.6 mg 100 g−1 dw) for phenolics, carotenoids, tocopherols and phytosterols, respectively. The cytotoxic activity of methanolic extracts of avocado was tested against RAW 264.7 and HeLa cells, where all RS showed a dose-dependent effect. We conclude that ripeness stage influences the concentration of specific compounds in each group of phytochemicals, as well as its in vitro cytotoxic activity, something that must be considered in future studies on the potential health benefits of avocado. [ABSTRACT FROM AUTHOR]

Background and Objective: The last few years have seen the appearance many mobile applications aimed at improving health, but studies analyzing their effectiveness on cardiovascular risk factors (CVRFs) are few and far between. Our aim was to assess the effect on CVRFs such as hypertension, dyslipidemia, diabetes and global CVR, of adding the use of a smartphone app to an intervention consisting of standard counseling on physical activity and the Mediterranean diet.Method: This is a multicenter, randomized and controlled clinical trial. From January 2014 and September 2016, a total of 833 subjects selected by random sampling from six health centers participated. Of these, 415 were assigned to the counseling + app group (IG) and 418 to the counseling only group (CG). The IG additionally received training in the use of a mobile application. The main outcome was the change in CVRFs and estimated CVR at 3 and 12 months in the IG compared to the CG.Results: No significant changes were observed at 3 or 12 months in terms of CVR. Nevertheless, an effect between groups was observed in favor of the CG at 12 months in some CVRFS: SBP, DBP, total cholesterol and triglycerides: 2.02 mmHg (95%CI: 0.43-3.61), 1.21 mmHg (95%CI: 0.20-2.24), 5.24 mg/dl (95%CI: 1.22-9.26) and 7.24 mg/dl (95%CI: 0.53-14.32).Conclusion: Adding an intervention with the use of an app for three months to standard counseling on diet and physical activity, does not provide additional benefits for improving CVRFs or the estimated CVR in the long term.Trial Registration Number: ClinicalTrials.gov NCT02016014. [ABSTRACT FROM AUTHOR]

Transforming unstructured text into a formal representation is an important goal of the Semantic Web in order to facilitate the integration and retrieval of information. The construction of Knowledge Graphs (KGs) pursues such an idea, where named entities (real world things) and their relations are extracted from text. In recent years, many approaches for the construction of KGs have been proposed by exploiting Discourse Analysis, Semantic Frames, or Machine Learning algorithms with existing Semantic Web data. Although such approaches are useful for processing taxonomies and connecting beliefs, they provide several linguistic descriptions, which lead to semantic data heterogeneity and thus, complicating data consumption. Moreover, Open Information Extraction (OpenIE) approaches have been slightly explored for the construction of KGs, which provide binary relations representing atomic units of information that could simplify the querying and representation of data. In this paper, we propose an approach to generate KGs using binary relations produced by an OpenIE approach. For such purpose, we present strategies for favoring the extraction and linking of named entities with KG individuals, and additionally, their association with grammatical units that lead to producing more coherent facts. We also provide decisions for selecting the extracted information elements for creating potentially useful RDF triples for the KG. Our results demonstrate that the integration of information extraction units with grammatical structures provides a better understanding of proposition-based representations provided by OpenIE for supporting the construction of KGs. [ABSTRACT FROM AUTHOR]

Highlights • Exploit connections between decomposition schemes to study convergence in NLP. • Establish more formalism in benchmarks of different schemes. • Demonstrate performance in challenging nonconvex problems. Abstract We study connections between the alternating direction method of multipliers (ADMM), the classical method of multipliers (MM), and progressive hedging (PH). The connections are used to derive benchmark metrics and strategies to monitor and accelerate convergence and to help explain why ADMM and PH are capable of solving complex nonconvex NLPs. Specifically, we observe that ADMM is an inexact version of MM and approaches its performance when multiple coordination steps are performed. In addition, we use the observation that PH is a specialization of ADMM and borrow Lyapunov function and primal-dual feasibility metrics used in ADMM to explain why PH is capable of solving nonconvex NLPs. This analysis also highlights that specialized PH schemes can be derived to tackle a wider range of stochastic programs and even other problem classes. Our exposition is tutorial in nature and seeks to to motivate algorithmic improvements and new decomposition strategies [ABSTRACT FROM AUTHOR]

This paper presents the design and characterization of an ultrasonic vibration-assisted ball burnishing (VABB) tool on Ti-6Al-4V. This process is based on the modification of conventional ball burnishing, by means of the addition of a 40-kHz vibratory force to the burnishing preload exerted by the spring inside the tool. For the purposes of successfully executing the process, a new tool is designed through the assembly of different modules responsible for the various aspects involved in it. That design is hereby presented. Then, a methodology comprising acoustic emission and high frequency sampling is proposed to characterize the functioning of a prototype manufactured according to the previously presented design. The set of techniques deployed to measure the performance of the VABB prototype is presented as a feasible means of characterizing this sort of advanced manufacturing tools, especially like this one which is governed by ultrasonic frequencies. Last of all, the prototype is tested on a Ti-6Al-4V surface to validate it. The superior results of VABB, compared to the non-assisted version of the process, is shown in terms of average and total surface roughness, as well as surface hardness. The highest improvement is achieved by applying the VABB process with 300 N and 5 passes. The effectiveness of the designed prototype is confirmed, and places this kind of VABB tools as inexpensive systems to successfully execute an innovative finishing process for industrial components. [ABSTRACT FROM AUTHOR]

The optimal selection of chemical features (molecular descriptors) is an essential pre-processing step for the efficient application of computational intelligence techniques in virtual screening for identification of bioactive molecules in drug discovery. The selection of molecular descriptors has key influence in the accuracy of affinity prediction. In order to improve this prediction, we examined a Random Forest (RF)-based approach to automatically select molecular descriptors of training data for ligands of kinases, nuclear hormone receptors, and other enzymes. The reduction of features to use during prediction dramatically reduces the computing time over existing approaches and consequently permits the exploration of much larger sets of experimental data. To test the validity of the method, we compared the results of our approach with the ones obtained using manual feature selection in our previous study (Perez-Sanchez, Cano, and Garcia-Rodriguez, 2014).The main novelty of this work in the field of drug discovery is the use of RF in two different ways: feature ranking and dimensionality reduction, and classification using the automatically selected feature subset. Our RF-based method outperforms classification results provided by Support Vector Machine (SVM) and Neural Networks (NN) approaches. [ABSTRACT FROM AUTHOR]

[Display omitted] • Hybrid heating in preparation of activated carbons was investigated. • High CO 2 adsorption was achieved with low KOH impregnation ratio. • Synergic effects observed by using modest microwave intensity and temperature. • Linear correlation between CO 2 uptake and microporosity. • Langmuir model describes the adsorption mechanism in hybrid AC. Microwave has become an attractive technology in the valorisation of renewable biomass and in the mitigation of challenges of climate change. In this work, the synergic effects of coupling microwave and mild conventional heating conditions has been investigated in preparing engineered ultra-micropore carbons from lignocellulosic biomass. The processing conditions were systematically investigated and correlated to the physicochemical properties of activated carbons produced and their performance in post-combustion CO 2 capture. The highest CO 2 uptake (225 mg g−1) was achieved for the hybrid carbon produced at low temperature (600 °C) and modest microwave intensity. The synergic effect of hybrid heating was confirmed by the significant CO 2 uptake increase up to 80 and 60 % for the activated carbons prepared by microwave and conventional heating, respectively. The enhanced adsorption was confirmed by cyclic regeneration up to 99 % after 16 adsorption–desorption cycles, showing a linear correlation between the surface area, micropore volume and CO 2 uptake. The Pseudo-first order model accurately describes the adsorption phenomena, indicating that physisorption is the primary mechanism governing the process. The results acquired from this study highlight the process intensification in the synthesis of porous materials with comparable properties that are typically attained in conventional heating using energy intensive conditions. Additionally, this approach reveals the benefits of conventional treatment for increasing the material's microwave susceptibility and as consequence to reduce the processing time by microwave heating. The synergic effects confirms the potential of hybrid heating for applications where fast and selective heating is paramount. [ABSTRACT FROM AUTHOR]

Abstract: An amperometric flow system for glucose determination in blood serum samples after enzymatic reaction with glucose oxidase immobilized on magnetite covered with silica gel modified propylamine is described. The solid was magnetically retained on a mini-column and placed into the flow injection system preceding the amperometric detector using a modified screen printed electrode with [Fe(tris(3,5-dimetyl-1-pyrazolyl)borate)2]+[FeCl4]−. The variables involved in the system such as flow rate, enzyme concentration, injection volume and reaction coil length were evaluated using a Taguchi parameter design. Under optimal conditions, the calibration curve of glucose sample was linear between 0.24 and 6.00mM, and with a limit of detection of 0.08mM. The repeatability for a 4.0mM glucose solution was 1.0%.The method was validated by comparing the obtained results to those provided by the enzymatic spectrophotometric method; no significant differences were observed. [Copyright &y& Elsevier]

Abstract: In the RUSLE3D (Revised Universal Soil Loss Equation–3D) and USPED (Unit Stream Power-based Erosion Deposition) models, the effects of topography on soil loss are represented by the combined factor LS, where L is the slope length factor and S the slope gradient factor. The problems with measuring slope gradient and length over large areas are i) they are not always estimated correctly, and ii) different ways are used for their calculation. GIS (Geographical Information Systems) software has several algorithms for estimating topographic parameters included in the equations of LS. The objective of this research was developing a methodology for LS calculation using GIS, in order to define the most accurate algorithm for each parameter. For the estimation of S and upslope contribution area (~ L), the Zevenbergen and Thorne algorithm and the Deterministic Infinity algorithm, respectively, were selected. [Copyright &y& Elsevier]

The paper presents a detailed characterization of stearic acid film in various experimental conditions, recorded both in the pre- and post-collapse region, using – in addition to π–Α isotherms – visualization of film structure and thickness measurements (using Brewster angle microscope, BAM) supplemented with a precise analysis of compressibility modulus versus area (C s −1- A) plots. π–Α isotherms recorded for unionized molecules exhibit a liquid-condensed (LC) state where the thickness (th) and the compressibility modulus (C s −1) remain constant with monolayer compression along a plateau region, where a tilt angle of 73.5°, in respect to the water surface, was calculated for stearic acid molecule. Films subjected to subsequent compressions (beyond the collapse) and expansions show semi-reversible behavior as proved with BAM images. Upon the increase of carboxylic group ionization in alkaline pHs and increasing the speed of compression, the "spike" at the collapse changed its shape from sharp to rounded. Upon further compression, a long plateau transition has been observed. Within this post-collapse plateau, a three-fold increase in film thickness was observed, confirming the previously suggested model of trilayer formation. However, the visualization of film structure with BAM revealed that this process does not occur homogeneously, but through the nucleation of trilayer structures in the form of domains that undergo a continuous process of growth and coalescence within the post-collapse plateau region. The application of the adapted Clausius-Clapeyron equation indicates that the process of trilayer formation is endothermic and implies an increase of entropy, which has been additionally proven by PM-IRRAS. [Display omitted] • Full characteristics of stearic acid (SA) film in pre- and post-collapse region is presented. • Film thickness measurements proved a tilt orientation of 73.5° for SA in LC phase. • A change in "spike" shape at π c results from increased ionization and compression speed. • A long plateau transition beyond π c was observed. • Post-collapse transition implies an increase in entropy as proved with PM-IRRAS. [ABSTRACT FROM AUTHOR]

Abstract: A fully three dimensional finite-strain damage model for fibrous soft tissue is here presented. The model assumes uncoupled contributions for the matrix and collagen fibers, and uncoupled bulk and deviatoric response over any range of deformations. A simple isotropic damage mechanism within the framework of continuum damage mechanics has been used to describe the softening behavior under deformation for the matrix. On the other hand, statistical aspects related to the length distribution of the reinforcing fibers lead to a damage model for the reinforcing material. As a result, a general theoretical framework for constitutive modeling of biological soft tissue with continuum damage is obtained. The formulation has been implemented in a finite element framework and the capabilities of the model tested in three computer simulations of inhomogeneous boundary value problems. The results show the quadratic rate of convergence of the implementation and the ability to describe typical stress–strain behavior of fiber reinforced soft tissues. [Copyright &y& Elsevier]

Surface topographic deformations produced by mantle movements are typically estimated using a numerical mantle convection model with the thin-sheet approximation, where the topographic load is assumed to be always balanced with the calculated normal stress at the top of the fixed boundary of the convecting cell. Although this approximation is commonly used due to its relative simplicity, it implicitly neglects the effect of gravitational relaxation over the dynamically uplifted topography. In order to estimate the potential errors of this approximation, we have developed a new Boundary Element model that permits precise calculations of viscous flow movements with flexible boundaries in the gravity field. Our applications of this model to the estimations of topographic uplifts over mantle upwelling zones show that the thin-sheet approximation results in exaggerated topographic values. Thus, we conclude that, by considering the effect of gravitational relaxation, it is possible to significantly increase the accuracy in estimating the effect that mantle convection has on the surface topography. [Copyright &y& Elsevier]

Bok/Mtd (Bcl-2-related ovarian killer/Matador) is considered a pro-apoptotic member of the Bcl-2 family. Although identified in 1997, little is known about its biological role. We have previously demonstrated that Bok mRNA is up-regulated following E2F1 overexpression. In the current work, we demonstrate that Bok RNA is low in quiescent cells and rises upon serum stimulation. To determine the mechanism underlying this regulation, we cloned and characterized the mouse Bok promoter. We find that the mouse promoter contains a conserved E2F binding site (-43 to -49) and that a Bok promoter-driven luciferase reporter is activated by serum stimulation dependent on this site. Chromatin immunoprecipitation assays demonstrate that endogenous E2F1 and E2F3 associate with the Bok promoter in vivo. Surprisingly, we find that H1299 cells can stably express high levels of exogenous Bok protein. However, these cells are highly sensitive to chemo-therapeutic drug treatment. Taken together these results demonstrate that Bok represents a cell cycle-regulated pro-apoptotic member of the Bcl-2 family, which may predispose growing cells to chemotherapeutic treatment. [ABSTRACT FROM AUTHOR]

• Propose ADMM to precondition the iterative Krylov solver GMRES. • Approach overcomes scalability limits of Schur complement decomposition. • Use approach to solve problems arising in power networks with millions of variables. We study the solution of block-structured linear algebra systems arising in optimization by using iterative solution techniques. These systems are the core computational bottleneck of many problems of interest such as parameter estimation, optimal control, network optimization, and stochastic programming. Our approach uses a Krylov solver (GMRES) that is preconditioned with an alternating method of multipliers (ADMM). We show that this ADMM-GMRES approach overcomes well-known scalability issues of Schur complement decomposition in problems that exhibit a high degree of coupling. The effectiveness of the approach is demonstrated using linear systems that arise in stochastic optimal power flow problems and that contain up to 2 million total variables and 4000 coupling variables. We find that ADMM-GMRES is nearly an order of magnitude faster than Schur complement decomposition. Moreover, we demonstrate that the approach is robust to the selection of the augmented Lagrangian penalty parameter, which is a key advantage over the direct use of ADMM. [ABSTRACT FROM AUTHOR]

Polymeric waste is an environmental problem, with an annual world production of approximately 368 million metric tons, and increasing every year. Therefore, different strategies for polymer waste treatment have been developed, and the most common are (1) redesign, (2) reusing and (3) recycling. The latter strategy represents a useful option to generate new materials. This work reviews the emerging trends in the development of adsorbent materials obtained from polymer wastes. Adsorbents are used in filtration systems or in extraction techniques for the removal of contaminants such as heavy metals, dyes, polycyclic aromatic hydrocarbons and other organic compounds from air, biological and water samples. The methods used to obtain different adsorbents are detailed, as well as the interaction mechanisms with the compounds of interest (contaminants). The adsorbents obtained are an alternative to recycle polymeric and they are competitive with other materials applied in the removal and extraction of contaminants. [Display omitted] • Recycling of polymeric wastes is an option to generate adsorbent materials. • Adsorbents obtained from polymeric waste are employed in filtration systems removal and extraction techniques. • Polymeric waste can be reuse to generate adsorbents with several morphologies. • Adsorbents produced from plastic wastes are competitive with commercial synthetic adsorbents. [ABSTRACT FROM AUTHOR]

In this study, polyurethane (PU) was modified by direct mixing of carboxyl functionalised graphene (GNP–COOH) referred to as f-GNP, without using any solvent, during in-situ polymerization. In a further attempt, the neat PU was modified with f-GNP and a hydrophobic silica-based solution (SG) during in-situ polymerization. The damping coefficient and attenuation capacity of neat polyurethane (PU), f-GNP based PU nanocomposite (PU + f-GNP), and f-GNP and hydrophobic silica-based solution PU nanocomposite (PU + f-GNP + SG), together with polytetrafluoroethylene (PTFE), high-density polyethylene (HDPE), ultra-high molecular weight polyethylene (UHMWPE), polyethylene terephthalate (PET), polyvinyl chloride (PVC) and NYLON have been obtained by the drop ball tests under controlled and consistent conditions. The results show that among the tested materials, polyurethane modified with carboxyl functionalised graphene and silica-based Sol-Gel (PU + f-GNP + SG) displays the greatest attenuations and PTFE the least. The attenuation of the various materials has been identified with the SVD-QR method. This experimental modal analysis method has been used to analyse the free response signal of the system during the drop ball test and identify the modal parameters such as damping ratio and frequency of the modes of deformation of the system. The drop ball test results show that the damping coefficient of polyurethane modified with 0.5 wt% carboxyl functionalised graphene (PU + f-GNP) increased by 37% at frequency range 200–300 Hz, by 34% at frequency range 500–600 Hz and by 32% at frequency range 700–1000 Hz. The developed nanocomposite materials have great potential for protecting leading edge erosion (LEE) of wind turbine. • Modifying polyurethane (PU) with functionalised graphene and a hydrophobic silica-based solution (SG). • Measuring the damping coefficient and attenuation capacity of neat polyurethane (PU), and nanomodified polyurethane. • Measuring damping coefficient of neat and nanomodified polyurethanes with the SVD-QR method at various frequency ranges. [ABSTRACT FROM AUTHOR]

Cement and water within the concrete mass create a hydrated phase which acts as the glue for holding the sand and coarse aggregates in place to develop a strong construction material. The most important phase within the cement matrix is that of calcium silicate hydrate (CSH), which is largely responsible for the concrete strength. Decomposition of the CSH phase due to high temperatures will affect compressive strength of the concrete. Raman bands at 1083, 709 and 276 cm-1, which are representative of the CaCO3 and CSH presence in the concrete matrix phases can be used to assess changes in compressive strength as a result of thermal decomposition. The ratio between 1083/709 cm-1 bands was calculated and correlated to the compression strength of the concrete. The results show there is a rapid decline in strength around a critical peak ratio of 8.78 and a residual compressive strength of 0.62, closely following a polynomial curve. The tool developed here allows an indirect evaluation of the temperature the concrete has been exposed to by studying the band. A case study from a fire scene taken from a warehouse in Kingston (Jamaica) is also presented with the conclusion and results compared. The study showed that Raman spectroscopy has the potential to provide in-situ non-destructive testing of fire damaged concrete rapidly and accurately. [ABSTRACT FROM AUTHOR]

• A novel, robust and flexible grasping system for real-time interaction in VR. • Virtual hand is automatically fitted to the object geometry. • A novel metric to quantitatively analyze grasp quality when manipulating VR objects. Interaction in virtual reality (VR) environments (e.g. grasping and manipulating virtual objects) is essential to ensure a pleasant and immersive experience. In this work, we propose a visually realistic, flexible and robust grasping system that enables real-time interactions in virtual environments. Resulting grasps are visually realistic because hand is automatically fitted to the object shape from a position and orientation determined by the user using the VR handheld controllers (e.g. Oculus Touch motion controllers). Our approach is flexible because it can be adapted to different hand meshes (e.g. human or robotic hands) and it is also easily customizable. Moreover, it enables interaction with different objects regardless their geometries. In order to validate our proposal, an exhaustive qualitative and quantitative performance analysis has been carried out. On one hand, qualitative evaluation was used in the assessment of abstract aspects, such as motor control, finger movement realism, and interaction realism. On the other hand, for the quantitative evaluation a novel metric has been proposed to visually analyze the performed grips. Performance analysis results indicate that previous experience with our grasping system is not a prerequisite for an enjoyable, natural and intuitive VR interaction experience. [ABSTRACT FROM AUTHOR]

Ammonium nitrate fuel oil (ANFO) is one of the most favorite explosives used in terrorist attacks. This explosive is a complex mixture of 95-96% ammonium nitrate (AN) and 4-5% liquid hydrocarbons (fuel oil). In this study, we analyze a variety of ANFO explosive mixtures in order to classify their different sources of origin by observing the difference in fuel components. The study was performed by mixing ammonium nitrate with eight different diesel brands collected in Lincoln, UK in two seasons (winter and summer). The samples were extracted using appropriate solvent and extracts were subsequently analyzed in sextuplicate by gas chromatography-mass spectrometry (GC-MS) and Fourier transform infrared spectroscopy (FTIR). A classification model was performed using principal component analysis (PCA) and Lineal Discriminant Analysis (LDA). In this study, four fatty acid methyl ester (FAME) contents were observed by GC-MS in all summer samples but found lack in some winter sample resulting in seasonal variation effect. The classification of pre-blast ANFO samples was achieved using GC-MS and FTIR in a combination with PCA/LDA. The results significantly showed the variation of specific diesel components and providing different classification performance among ANFO samples with high classification performance. Therefore, this study can be beneficial in forensic investigation that the use of diesel components are able to classify among different ANFO samples. [ABSTRACT FROM AUTHOR]

Graphical abstract Abstract Oxysterols, which are products of cholesterol oxidation, are important biological molecules. For our investigations we have selected two epimers: 7α-hydroxycholesterol (7α-OH) and 7 β-hydroxycholesterol (7β-OH). Both molecules have been found to be capable of stable Langmuir monolayer formation, however, the characteristic of their monolayers were quite different. Contrary to 7β -OH, which isotherm devoid any transition, the π/A dependence for 7α-OH displayed a broad plateau. Temperature strongly affected this plateau transition – the lower the temperature, the higher the surface pressure of the transition. Such an inverse temperature dependence is uncommon for classical film-forming molecules. Film thickness results excluded multilayers as the probable cause for this plateau. Based on theoretical calculations it was possible to infer that the plateau can be attributed to the change of orientation upon film compression, from being anchored mainly with both polar groups in the pre-plateau region to that with one polar group being detached from the water surface in the post-plateau region. Differences in surface behavior of both diastereoisomers have been explained as being due to orientation of OH groups in their molecules; i.e. for 7β-OH both hydroxyl groups (at C3 and C7) are situated on the same side of the rings A and B, while for 7α-OH – on different sides, which induces the lifting off of one OH group from the water surface. [ABSTRACT FROM AUTHOR]

INTRODUCTION: The coexpression of pIGF-1R and MMP-7 (double-positive phenotype, DP) correlates with poor overall survival (OS) in KRAS wild-type (WT) (exon 2) metastatic colorectal cancer (mCRC) patients treated with irinotecan-cetuximab in second/third line. METHODS: We analyzed two prospective biomarker design trials of newly diagnosed RAS-WT mCRC patients treated with panitumumab-FOLFOX6 (PULSE trial; NCT01288339) or cetuximab plus either FOLFOX6/FOLFIRI (POSIBA trial; NCT01276379). The main exposure was DP phenotype (DP/non-DP), as assessed by two independent pathologists. DP cases were defined by immunohistochemistry as N70% expression of moderate or strong intensity for both MMP-7 and pIGF-1R. Primary endpoint: progression-free survival (PFS); secondary endpoints: OS and response rate. PFS and OS were adjusted by baseline characteristics using multivariate Cox models. RESULTS: We analyzed 67 patients (30 non-DP, 37 DP) in the PULSE trial and 181 patients in the POSIBA trial (158 non-DP, 23 DP). Response rates and PFS were similar between groups in both studies. DP was associated with prolonged OS in PULSE (adjusted HR: 0.23; 95%CI: 0.11-0.52; P=.0004) and with shorter OS in POSIBA (adjusted HR: 1.67; 95%CI: 0.96-2.90; P=.07). CONCLUSION: A differential effect of anti-EGFRs on survival by DP phenotype was observed. Panitumumab might be more beneficial for RAS-WT mCRC patients with DP phenotype, whereas cetuximab might improve OS in non-DP. [ABSTRACT FROM AUTHOR]

Amyloid-β (Aβ) and human islet amyloid polypeptide (hIAPP) aggregate to form amyloid fibrils that deposit in tissues and are associated with Alzheimer's disease (AD) and type II diabetes (T2D), respectively. Individuals with T2D have an increased risk of developing AD, and conversely, AD patients have an increased risk of developing T2D. Evidence suggests that this link betweenADandT2Dmight originate from a structural similarity between aggregates of Aβ and hIAPP. Using the cryoEM method microelectron diffraction, we determined the atomic structures of 11-residue segments from both Aβ and hIAPP, termed Aβ(24-34) WT and hIAPP(19-29) S20G, with 64% sequence similarity. We observed a high degree of structural similarity between their backbone atoms (0.96-Å root mean square deviation). Moreover, fibrils of these segments induced amyloid formation through self- and cross-seeding. Furthermore, inhibitors designed for one segment showed cross-efficacy for full-length Aβ and hIAPP and reduced cytotoxicity of both proteins, although by apparently blocking different cytotoxic mechanisms. The similarity of the atomic structures of Aβ(24-34) WT and hIAPP(19-29) S20G offers a molecular model for cross-seeding between Aβ and hIAPP. [ABSTRACT FROM AUTHOR]

Background: The combination of autologous mesenchymal stem cells (MSCs) and cardiac stem cells (CSCs) synergistically reduces scar size and improves cardiac function in ischemic cardiomyopathy. Whereas allogeneic (allo-)MSCs are immunoevasive, the capacity of CSCs to similarly elude the immune system remains controversial, potentially limiting the success of allogeneic cell combination therapy (ACCT).Objectives: This study sought to test the hypothesis that ACCT synergistically promotes cardiac regeneration without provoking immunologic reactions.Methods: Göttingen swine with experimental ischemic cardiomyopathy were randomized to receive transendocardial injections of allo-MSCs + allo-CSCs (ACCT: 200 million MSCs/1 million CSCs, n = 7), 200 million allo-MSCs (n = 8), 1 million allo-CSCs (n = 4), or placebo (Plasma-Lyte A, n = 6). Swine were assessed by cardiac magnetic resonance imaging and pressure volume catheterization. Immune response was tested by histologic analyses.Results: Both ACCT and allo-MSCs reduced scar size by -11.1 ± 4.8% (p = 0.012) and -9.5 ± 4.8% (p = 0.047), respectively. Only ACCT, but not MSCs or CSCs, prevented ongoing negative remodeling by offsetting increases in chamber volumes. Importantly, ACCT exerted the greatest effect on systolic function, improving the end-systolic pressure-volume relation (+0.98 ± 0.41 mm Hg/ml; p = 0.016). The ACCT group had more phospho-histone H3+ (a marker of mitosis) cardiomyocytes (p = 0.04), and noncardiomyocytes (p = 0.0002) than did the placebo group in some regions of the heart. Inflammatory sites in ACCT and MSC-treated swine contained immunotolerant CD3+/CD25+/FoxP3+ regulatory T cells (p < 0.0001). Histologic analysis showed absent to low-grade inflammatory infiltrates without cardiomyocyte necrosis.Conclusions: ACCT demonstrates synergistic effects to enhance cardiac regeneration and left ventricular functional recovery in a swine model of chronic ischemic cardiomyopathy without adverse immunologic reaction. Clinical translation to humans is warranted. [ABSTRACT FROM AUTHOR]

[Display omitted] • The lower CO 2 adsorption was indeed observed through the higher Cu concentration. • Methanol formation rate was induced by amorphous and crystalline copper phases. • Cu-doping model was more suitable surface for the conversion of CO 2 into methanol. The role of copper crystallization in the enhanced methanol production via CO 2 hydrogenation over CuZrO 2 catalysts was explored along with a combination of experimental and computational studies. The catalysts were synthesized by a surfactant-assisted route followed by reflux in a one-pot method. Catalyst structure, bulk properties, surface reactivity, and reaction pathways were evaluated by XRD, BET, FRX, TPR, N 2 O-TPD, CO 2 -TPD, in situ DRIFTS, AP-XPS, and XRD. Calculations based on density functional theory (DFT) were performed to explore the formation of possible intermediates in a copper-driven conversion with surface models of the CuZrO 2 catalyst. The combination of experiments and DFT results revealed that the intermediate steps of the catalyzed reaction of CO 2 hydrogenation into methanol might depend on the incorporation of Cu in the zirconia sample. The catalyst containing only amorphous interfacial sites showed higher performance on CO 2 -to-methanol hydrogenation compared to the catalysts containing high crystallinity of copper. The superior activity of the 10CuZrO 2 catalyst is mainly ascribed to the cooperative effect between the highly dispersed copper nanoparticles and the basic sites. [ABSTRACT FROM AUTHOR]

Mixed-metal oxides exhibit novel properties that are not present in their isolated constituent metal oxides and play a significant role in heterogeneous catalysis. In this study, a titanium-copper mixed-oxide (TiCuO x ) film has been synthesized on Cu(1 1 1) and characterized by complementary experimental and theoretical methods. At sub-monolayer coverages of titanium, a Cu 2 O-like phase coexists with TiCuO x and TiO x domains. When the mixed-oxide surface is exposed at elevated temperatures (600–650 K) to oxygen, the formation of a well-ordered TiCuO x film occurs. Stepwise oxidation of TiCuO x shows that the formation of the mixed-oxide is faster than that of pure Cu 2 O. As the Ti coverage increases, Ti-rich islands (TiO x ) form. The adsorption of CO has been used to probe the exposed surface sites on the TiO x –CuO x system, indicating the existence of a new Cu + adsorption site that is not present on Cu 2 O/Cu(1 1 1). Adsorption of CO on Cu + sites of TiCuO x is thermally more stable than on Cu(1 1 1), Cu 2 O/Cu(1 1 1) or TiO 2 (1 1 0). The Cu + sites in TiCuO x domains are stable under both reducing and oxidizing conditions whereas the Cu 2 O domains present on sub-monolayer loads of Ti can be reduced or oxidized under mild conditions. The results presented here demonstrate novel properties of TiCuO x films, which are not present on Cu(1 1 1), Cu 2 O/Cu(1 1 1), or TiO 2 (1 1 0), and highlight the importance of the preparation and characterization of well-defined mixed-metal oxides in order to understand fundamental processes that could guide the design of new materials. [ABSTRACT FROM AUTHOR]

Background: Both bone marrow-derived mesenchymal stem cells (MSCs) and c-kit(+) cardiac stem cells (CSCs) improve left ventricular remodeling in porcine models and clinical trials. Using xenogeneic (human) cells in immunosuppressed animals with acute ischemic heart disease, we previously showed that these 2 cell types act synergistically.Objectives: To more accurately model clinical applications for heart failure, this study tested whether the combination of autologous MSCs and CSCs produce greater improvement in cardiac performance than MSCs alone in a nonimmunosuppressed porcine model of chronic ischemic cardiomyopathy.Methods: Three months after ischemia/reperfusion injury, Göttingen swine received transendocardial injections with MSCs alone (n = 6) or in combination with cardiac-derived CSCs (n = 8), or placebo (vehicle; n = 6). Cardiac functional and anatomic parameters were assessed using cardiac magnetic resonance at baseline and before and after therapy.Results: Both groups of cell-treated animals exhibited significantly reduced scar size (MSCs -44.1 ± 6.8%; CSC/MSC -37.2 ± 5.4%; placebo -12.9 ± 4.2%; p < 0.0001), increased viable tissue, and improved wall motion relative to placebo 3 months post-injection. Ejection fraction (EF) improved (MSCs 2.9 ± 1.6 EF units; CSC/MSC 6.9 ± 2.8 EF units; placebo 2.5 ± 1.6 EF units; p = 0.0009), as did stroke volume, cardiac output, and diastolic strain only in the combination-treated animals, which also exhibited increased cardiomyocyte mitotic activity.Conclusions: These findings illustrate that interactions between MSCs and CSCs enhance cardiac performance more than MSCs alone, establish the safety of autologous cell combination strategies, and support the development of second-generation cell therapeutic products. [ABSTRACT FROM AUTHOR]

• Comprehensive experimental data for 1-hexene were measured in various facilities. • The newly developed chemical kinetic model of 1-hexene shows good predictions. • The important reactions of alkene chemistry have been highlighted. It is important to understand the low-temperature chemistry of 1-hexene as it is used as a representative alkene component in gasoline surrogate fuels. Ignition delay times (IDTs) of 1-hexene measured in rapid compression machines (RCMs) can be used to validate its low-temperature chemistry. However, volume history profiles are not available for published RCM IDT data. This has restricted the validation of the low-temperature chemistry of 1-hexene at engine-relevant conditions (i.e. at low temperatures and high pressures). Thus, new RCM IDT data with associated volume history profiles are needed. In this study, both an RCM and a high-pressure shock tube (ST) are employed to measure IDTs of 1-hexene at equivalence ratios of 0.5, 1.0 and 2.0 in 'air' and at pressures of 15 and 30 atm. A cool-flame (first stage) and total (second stage) ignition was observed in the RCM experiments. Moreover, carbon monoxide and water versus time histories produced during 1-hexene oxidation at highly diluted conditions were measured in a ST. A new detailed chemical kinetic model describing 1-hexene oxidation is proposed and validated using these new measured data together with various experimental data available in the literature. The kinetic model can predict well the auto-ignition behavior and oxidation processes of 1-hexene at various conditions. The rate constants and branching ratio for hydroxyl radical addition to the double bond of 1-hexene are particularly important and discussed based on the experimental and theoretically calculated results from previous studies as well as validation results from jet-stirred reactor (JSR) species profiles. Flux and sensitivity analyses are performed to determine the important reaction classes for 1-hexene oxidation and show that the reactions associated with hydroxy radical addition to the double bond contribute most to the low-temperature reactivity of 1-hexene. In the negative temperature coefficient (NTC) regime, the isomerization of hexenyl-peroxy radicals promotes fuel reactivity due to its associated chain branching pathways. [ABSTRACT FROM AUTHOR]

Abstract: In a previous preliminary investigation, we reported on the excretion, tissue disposition and metabolism of the chemopreventive agent 1,4-phenylenebis(methylene)selenocyanate (p-XSC) in the rat, but similar studies in the mouse have not been explored. Following the oral administration of p-XSC (50μmol/kg body weight), selenium excretion in feces was comparable to that in urine in mice, but in rats, feces was the major route of excretion. Tetraselenocyclophane (TSC) was the major metabolite detected in mouse and rat feces. In both species, levels of selenium in exhaled air were negligible. At termination, in the mouse, the stomach had the highest selenium content followed by liver and blood, but lung and kidney contained negligible levels of selenium; in the rat, the selenium level in liver was the highest followed by kidney, stomach, blood and lung. The identification of TSC as a fecal metabolite in both species let us to postulate the following metabolic pathway: p-XSC→glutathione conjugate (p-XSeSG)→a selenol (p-XSeH)→TSC. Since the glutathione conjugate appears to be the proximal precursor for the selenol metabolite that may be an important intermediate in cancer chemoprevention, we report for the first time the synthesis of p-XSeSG and its other potential metabolites, namely the cysteine- and N-acetylcysteine-conjugates of p-XSC. HPLC analysis of the urine and bile showed a few metabolites of p-XSC; none of which eluted with the synthetic standards described above. When we examined the conversion of p-XSC and p-XSeSG in vitro using rat cecal microflora, TSC was formed from p-XSeSG but not from p-XSC. The formation of TSC from p-XSC in vivo but not in vitro suggests that p-XSC needs to be metabolized to p-XSeSG or an intermediate derived from its further metabolism. Thus, p-XSeSG was given orally to rats and the results showed that the pattern of selenium excretion after p-XSeSG treatment was similar to that of p-XSC; TSC was also identified as a fecal metabolite of p-XSeSG. It may be that the conversion of p-XSeSG to TSC is too facile, or the mere conjugation of p-XSC with glutathione does not occur in rats and mice. [Copyright &y& Elsevier]

Distinct T cell infiltration patterns, i.e., immune infiltrated, excluded, and desert, result in different responses to cancer immunotherapies. However, the key determinants and biology underpinning these tumor immune phenotypes remain elusive. Here, we provide a high-resolution dissection of the entire tumor ecosystem through single-cell RNA-sequencing analysis of 15 ovarian tumors. Immune-desert tumors are characterized by unique tumor cell-intrinsic features, including metabolic pathways and low antigen presentation, and an enrichment of monocytes and immature macrophages. Immune-infiltrated and -excluded tumors differ markedly in their T cell composition and fibroblast subsets. Furthermore, our study reveals chemokine receptor-ligand interactions within and across compartments as potential mechanisms mediating immune cell infiltration, exemplified by the tumor cell-T cell cross talk via CXCL16-CXCR6 and stromal-immune cell cross talk via CXCL12/14-CXCR4. Our data highlight potential molecular mechanisms that shape the tumor immune phenotypes and may inform therapeutic strategies to improve clinical benefit from cancer immunotherapies. [Display omitted] • OXPHOS and IFN gene sets are enriched in infiltrated and excluded tumor cells. • Pre-dysfunctional CD8+ GZMK T cells are enriched in excluded tumors. • FCN1 monocytes and immature MARCO macrophages are enriched in desert tumors. • CXCL16 is expressed primarily by infiltrated tumor cells and CXCR6 by T cells. Hornburg et al. dissected the composition of the ovarian tumor microenvironment by scRNA-seq to define the underlying biology of the T cell infiltration pattern, namely the tumor immune phenotypes. The identified features, including the enrichment of immature myeloid cells in desert tumors, may help inform immunotherapeutic strategies in ovarian cancer. [ABSTRACT FROM AUTHOR]

The continuous emergence of NPS over the last years poses a series of novel challenges for forensic analysts. Most of those new compounds are synthesized with minimal chemical modifications to the structure of already known chemicals in order to avoid regulations. Some of these new compounds may undergo chemical changes during analysis leading to misidentification and detrimental legal consequences. GC-MS is one of the most widely used analytical techniques employed by forensic laboratories all over the world for drug analysis. Nevertheless, thermolabile NPS, such as 25I-NBOH can generate artefacts in the traditional GC-MS analysis. In this paper, we describe the fragmentation mechanism of the 25I-NBOH into a major peak corresponding to 2C-I and a minor one corresponding to the associated ortho-phenolic benzyl ether (o-PBE), which exact identity is directly linked with the solvent used for the analysis. Also, a series of method adjustments is displayed, encompassing variation on the injector temperature, split ratio and flow ratio, although with no success to prevent 25I-NBOH thermo degradation in the GC injector. Furthermore, differential scanning calorimetry and thermogravimetric analysis demonstrated that 25I-NBOH's thermal stability is due to a smaller temperature window between fusion and decomposition points. Finally, we perform derivatization experiments and demonstrate how to overcome 25I-NBOH degradation in the GC/MS analysis. [ABSTRACT FROM AUTHOR]

Protein degradation by the ubiquitin-proteasome system is critical for neuronal function. Neurons utilize microtubule-dependent molecular motors to allocate proteasomes to synapses, but how proteasomes are coupled to motors and how this is regulated to meet changing demand for protein breakdown remain largely unknown. We show that the conserved proteasome-binding protein PI31 serves as an adaptor to couple proteasomes with dynein light chain proteins (DYNLL1/2). The inactivation of PI31 inhibited proteasome motility in axons and disrupted synaptic proteostasis, structure, and function. Moreover, phosphorylation of PI31 by p38 MAPK enhanced binding to DYNLL1/2 and promoted the directional movement of proteasomes in axons, suggesting a mechanism to regulate loading of proteasomes onto motors. Inactivation of PI31 in mouse neurons attenuated proteasome movement in axons, indicating this process is conserved. Because mutations affecting PI31 activity are associated with human neurodegenerative diseases, impairment of PI31-mediated axonal transport of proteasomes may contribute to these disorders. • PI31 directly mediates the formation of dynein light chain-proteasome complexes • PI31 is required for axonal transport of proteasomes in Drosophila and mice • Stress regulates PI31 activity through p38 MAPK-mediated phosphorylation • This mechanism is required for protein homeostasis and structure of synapses Proteasomes are actively transported between the soma and terminals of neurons. Liu et al. show that PI31 couples proteasomes to cellular motors for fast axonal transport and thereby brings proteasomes to sites where protein breakdown occurs. This mechanism is required for protein homeostasis and synaptic architecture. [ABSTRACT FROM AUTHOR]

Summary Micro-crystal electron diffraction (MicroED) combines the efficiency of electron scattering with diffraction to allow structure determination from nano-sized crystalline samples in cryoelectron microscopy (cryo-EM). It has been used to solve structures of a diverse set of biomolecules and materials, in some cases to sub-atomic resolution. However, little is known about the damaging effects of the electron beam on samples during such measurements. We assess global and site-specific damage from electron radiation on nanocrystals of proteinase K and of a prion hepta-peptide and find that the dynamics of electron-induced damage follow well-established trends observed in X-ray crystallography. Metal ions are perturbed, disulfide bonds are broken, and acidic side chains are decarboxylated while the diffracted intensities decay exponentially with increasing exposure. A better understanding of radiation damage in MicroED improves our assessment and processing of all types of cryo-EM data. [ABSTRACT FROM AUTHOR]

Summary The spindle assembly checkpoint kinase Mps1 not only inhibits anaphase but also corrects erroneous attachments that could lead to missegregation and aneuploidy. However, Mps1’s error correction-relevant substrates are unknown. Using a chemically tuned kinetochore-targeting assay, we show that Mps1 destabilizes microtubule attachments (K fibers) epistatically to Aurora B, the other major error-correcting kinase. Through quantitative proteomics, we identify multiple sites of Mps1-regulated phosphorylation at the outer kinetochore. Substrate modification was microtubule sensitive and opposed by PP2A-B56 phosphatases that stabilize chromosome-spindle attachment. Consistently, Mps1 inhibition rescued K-fiber stability after depleting PP2A-B56. We also identify the Ska complex as a key effector of Mps1 at the kinetochore-microtubule interface, as mutations that mimic constitutive phosphorylation destabilized K fibers in vivo and reduced the efficiency of the Ska complex’s conversion from lattice diffusion to end-coupled microtubule binding in vitro. Our results reveal how Mps1 dynamically modifies kinetochores to correct improper attachments and ensure faithful chromosome segregation. [ABSTRACT FROM AUTHOR]