bluuebunny/crossref_metadata_2025_split huggingface dataset:
Deep eutectic solvents: designer fluids for chemical processes
Authors: Wazeer Irfan , Hayyan Maan , Hadj‐Kali Mohamed K 
Published: October 2017

AbstractThe increasing demand for multi‐task green solvents has spurred the development of next‐generation liquid media such as deep eutectic solvents (DESs), which have recently attracted increased attention. DESs are mixtures of salts and complexing agents, having freezing points lower than those of starting individual components. Similarly to ionic liquids, DESs exhibit distinctive properties such as chemical and thermal stability, biodegradability, non‐flammability, and cost effectiveness. These features account for their wide range of applications, e.g. as extractants, reactants, catalysts, reaction media, additives, and lubricants. This review summarizes the recent research efforts directed at exploring the potential applications of DESs in various chemical processes. With the rapid publication of reports on this new generation of solvents, other roles also are expected to be seen sooner or later. © 2017 Society of Chemical Industry
Effects of Posidonia oceanica banquettes on intake, digestibility, nitrogen balance and metabolic profiles in sheep
Authors: Castillo Cristina , Hernández Joaquín , Sotillo Mesanza Juan , Gutiérrez Cándido , Montes Ana M , Mantecón Ángel Ruiz 
Published: October 2017

AbstractBACKGROUNDThe marine plant Posidonia oceanica (L.) (PO) has been demonstrated in goats to be a source of fibre. The aim of the present study was to assess the effects of introducing this marine plant as a substitute for barley straw in the feed of mature ewes, assessing the effects of its addition on intake, digestibility and ruminal fermentation and on the ewes' metabolic profiles (energy and protein). PO was used at 75 g day−1 per ewe (15% of the total forage), 150 g day−1 per ewe (30% of the total forage) and 300 g day−1 per ewe (60% of the total forage).RESULTSSubstitution of 15% of the forage with PO has no negative consequences on dry matter intake, final live weight and metabolic status in mature ewes; in addition, PO may improve the animal's nitrogen utilisation. The upper limit of substitution was 30%, where only few changes were noted without metabolic consequences. Substitution of 60% impaired performance and affects tissue functions in the animal's body.CONCLUSIONModerate quantities of barley straw (between 75 and 150 g day−1 per ewe) can be replaced by PO in feed rations for mature ewes. © 2017 Society of Chemical Industry
Simultaneous determination of niacin and pyridoxine at trace levels by using diode array high‐performance liquid chromatography and liquid chromatography with quadrupole time‐of‐flight tandem mass spectrometry
Authors: Sel Sabriye , Öztürk Er Elif , Bakırdere Sezgin 
Published: October 2017

AbstractA highly sensitive and simple diode‐array high‐performance liquid chromatography and liquid chromatography with quadrupole time‐of‐flight tandem mass spectrometry method was developed for the simultaneous determination of niacin and pyridoxine in pharmaceutical drugs, tap water, and wastewater samples. To determine the in vivo behavior of niacin and pyridoxine, analytes were subjected to simulated gastric conditions. The calibration plots of the diode‐array high‐performance liquid chromatography and liquid chromatography with quadrupole time‐of‐flight tandem mass spectrometry method showed good linearity over a wide concentration range with close to 1.0 correlation coefficients for both analytes. The limit of detection/limit of quantitation values for liquid chromatography quadrupole time‐of‐flight tandem mass spectrometry analysis were 1.98/6.59 and 1.3/4.4 μg/L for niacin and pyridoxine, respectively, while limit of detection/limit of quantitation values for niacin and pyridoxine in high‐performance liquid chromatography analysis were 3.7/12.3 and 5.7/18.9 μg/L, respectively. Recovery studies were also performed to show the applicability of the developed methods, and percentage recovery values were found to be 90–105% in tap water and 94–97% in wastewater for both analytes. The method was also successfully applied for the qualitative and quantitative determination of niacin and pyridoxine in drug samples.
Mobile phase effects on the retention on polar columns with special attention to the dual hydrophilic interaction–reversed‐phase liquid chromatography mechanism, a review
Authors: Jandera Pavel , Hájek Tomáš 
Published: October 2017

AbstractHydrophilic interaction liquid chromatography on polar columns in aqueous–organic mobile phases has become increasingly popular for the separation of many biologically important compounds in chemical, environmental, food, toxicological, and other samples. In spite of many new applications appearing in literature, the retention mechanism is still controversial. This review addresses recent progress in understanding of the retention models in hydrophilic interaction liquid chromatography. The main attention is focused on the role of water, both adsorbed by the column and contained in the bulk mobile phase. Further, the theoretical retention models in the isocratic and gradient elution modes are discussed. The dual hydrophilic interaction liquid chromatography reversed‐phase retention mechanism on polar columns is treated in detail, especially with respect to the practical use in one‐ and two‐dimensional liquid chromatography separations.
Kinetic Studies on SNAr Reactions of Substituted Benzofurazan Derivatives: Quantification of the Electrophilic Reactivities and Effect of Amine Nature on Reaction Mechanism
Authors: Raissi H. , Jamaoui I. , Goumont R. , Boubaker T. 
Published: October 2017

ABSTRACTKinetics of the nucleophilic aromatic substitution reactions of 7‐L‐4‐nitrobenzofurazans 1 (1a: L = Cl and 1b: L = OCH3) and secondary cyclic amines (morpholine, piperidine, and pyrolidine) 2a–c have been measured in acetonitrile solution at 20°C. The derived values of second‐order rate constants (k1) have been employed to determine the electrophilicity parameters E for both benzofurazans 1a and 1b according to the linear free enthalpy relationship: log k (20°C) = sN(E + N) (Eq. ). The second‐order rate constants for reactions of benzofurazans 1 with a series of 4‐X‐substituted anilines 3a–d (X = OH, OCH3, CH3, and H) have also been measured in MeCN and found to agree within a factor of 0.14–50 with those calculated by Eq. from the electrophilicity parameters E measured in this work and the known nucleophile‐specific parameters N and sN of anilines 3. On the other hand, the reactions of these benzofurazans 1 with anilines 3 exhibit linear Brønsted‐type plots with βnuc = 1.27 for 1a and 1.01 for 1b, which are considerably greater than those (0.57 for 1a and 0.62 for 1b) obtained with the secondary cyclic amines 2. These high values of βnuc have been interpreted in terms of a single electron transfer mechanism. Secondary evidence for the validity of this mechanism is provided by the agreement between the rate constants, k1, for substitution of benzofurazans 1 by the anilines 3 and their oxidation potentials E°.
Power‐Law Kinetic Models for Synthesis of Ammonia Borane
Authors: Özgür Derya Öncel , Özkan Göksel 
Published: October 2017

ABSTRACTIn the past few years, there have been increasing numbers of studies for the production and dehydrogenation of ammonia borane (NH3BH3, AB), which has become a significant hydrogen storage material. However, kinetic model studies based on the synthesis of AB in the literature have not been encountered, though there are many kinetic modeling studies on dehydrogenation of AB (Akbayrak et al., Appl Catal B 2016, 198, 162–170; Choi et al., Phys Chem Chem Phys 2014, 16(17), 7959–7968; Esteruelas et al., Inorg Chem 2016, 55(14), 7176–7181; Park et al., Int J Hydrogen Energy 2015, 40(46), 16316–16322; Rakap, Appl Catal B 2015, 163, 129–134; Tonbul et al., Int J Hydrogen Energy 2016, 41(26), 11154–11162; Zhang et al., Int J Hydrogen Energy 2016, 41(39), 17208–17215). The paper describes the development of a kinetic model for synthesis of ammonia borane by using borohydride (NaBH4) and ammonium salt (NH4)2SO4. The synthesis of AB experiments was carried out at different temperature ranges between 25 and 50°C, different inlet molar ratios (NaBH4/(NH4)2SO4 = 1–4), and different molarities with respect to NaBH4 (0.11–0.67 M NaBH4). After the parametric experiments were conducted, empirical power law was evaluated for the synthesis reaction. The power‐law model represented the trends of the kinetics of the synthesis reaction and was reproduced as .
Development of alkaline electrochemical characteristics demonstrates soil formation in bauxite residue undergoing natural rehabilitation
Authors: Kong Xiangfeng , Tian Tao , Xue Shengguo , Hartley William , Huang Longbin , Wu Chuan , Li Chuxuan 
Published: October 2017

AbstractMining and mineral processing industries have generated a large amount of polymineral wastes, causing the destruction and degradation of huge areas of landscapes at extensive geographical locations. Rehabilitation of these mine waste landscapes is critical to social and economic sustainability of mining and metallurgy operations, such as alumina refineries. The Bayer process to refine alumina generates large amounts of highly alkaline bauxite residues that are hazardous to plant growth. Innovative methodologies are urgently needed to address this economic and environmental challenges, one of which is soil formation from bauxite residues. Mineral weathering appears the prerequisite to the initiation of soil formation and development of functional soil properties in bauxite residue disposal areas. The present study investigated natural changes of mineralogy, zeta potential, isoelectric point, surface protonation, active alkaline groups, and associated implications for rehabilitation of the bauxite residue disposal area. Alkaline calcite, hydrogarnet, and sodalite minerals were slowly transformed or dissolved with declining levels over weathering time. Amorphous and semiamorphous minerals also decreased with a corresponding decrease in specific surface area and sorption sites. Zeta potential curve of fresh residue had steeper slope than those of aged residues. The isoelectric point of fresh residue was significantly higher, but those of aged residues were significantly lower, with a significant decrease of isoelectric point with increasing time. These attributes in mineralogy and electrochemical characteristics such as transformation of alkaline minerals, and decreases of surface protonation and active alkaline groups, may be used to help the assessment of soil formation status in the bauxite residues of different age and associated rehabilitation requirements.
Effects of farmed managements in sandy soils on composition and stabilization of soil humic substances
Authors: Martins Gomes Ernane Tarcísio , Berbara Ricardo Luis Louro , Pereira Marcos Gervasio , Urquiaga Segundo Sacramento , Tavares Orlando Carlos Huertas , Assunção Shirlei Almeida , Zonta Everaldo , do Amaral Sobrinho Nelson Moura Brasil , García Andrés Calderín 
Published: October 2017

AbstractSandy soils in tropical climates with low organic matter (OM) content result in degradation and fertility loss. It is important to note that humified OM accumulation and stabilization increases soil fertility. This study aimed to characterize humic acids (HAs) in sandy soils on an agroecological farm operating for more than 20 years. The structures of the HA of two Planosols under a grazing (G) and crop rotation (R) management system and of an Acrisol under an agroforestry management system (AFS) were characterized using HA extracted from a local Organosol under cassava monoculture (M) as a structural reference. Lower CHA/CFA ratio in sandy soil reveals a slightly humified OM and higher E4/E6 ratio value in HA confirming lower aromatic structure condensation. The HA in Planosols (R and G) and Acrisols (AFS) are predominantly formed by CAlq‐O,N–, CAlq‐O–, and CAlq‐di‐O structures closely related to the soil physical properties and preserved by interaction with the mineral fraction confirmed by νO‐H, νSi‐O stretching of kaolinite and hematite bands in FTIR spectroscopy. Management and vegetal carbon type (−20.65‰ AFS ‐C3) or (−15.55‰ (G) and −17.82‰ (R) ‐C4) had no effect on HA formation. Evolution of structural change in HA modeled by chemometric analyses showed that more recalcitrant structure characteristic in HA can enhance OM preservation in these sandy soils. This study elucidated the OM stabilization mechanisms of sandy soil HA, their relationship with soil properties and models structural changes for humified OM recovery and preservation, which contribute to increased fertility and agricultural production.
On the Robustness of Forward and Inverse Artificial Neural Networks for the Simulation of Ethylene/1‐Butene Copolymerization
Authors: Charoenpanich Thanutchoke , Anantawaraskul Siripon , Soares João B. P. 
Published: October 2017

AbstractForward and inverse artificial neural network (ANN) models are used to describe ethylene/1‐butene copolymerization with a model catalyst having two site types. The forward ANN predicts number and weight average molecular weights, average comonomer content, and polymer yield as a function of a set of polymerization conditions, while the inverse model estimates polymerization conditions needed to produce copolymers with desired microstructures. The forward model is found to be robust and resilient to random noise introduced into the datasets. The inverse model, however, leads to multiple solutions (several polymerization conditions can produce polymers with similar microstructures) and is sensitive to random noise in the data. Although the polymerization conditions estimated from inverse ANN are different from the model data, the estimated polymerization conditions are found to provide similar microstructures even with the random noise.
Technical Note: Correction for the effect of breathing variations in CT pulmonary ventilation imaging
Authors: Yamamoto Tokihiro , Kabus Sven 
Published: October 2017

PurposeThe accuracy and precision of computed tomography (CT) pulmonary ventilation imaging with conventional CT scanners are limited by breathing variations. We propose a method to correct for the effect of breathing variations in CT ventilation imaging based on external respiratory signals acquired throughout a scan.MethodsThe proposed method is based on: (a) calculating voxel‐by‐voxel abdominal surface motion ranges using four‐dimensional (4D) CT image datasets spatiotemporally correlated with external respiratory monitor data, and (b) applying the correction factor, which is defined as the ratio of the overall mean of the abdominal surface motion range in the lungs to that of each voxel, to the CT ventilation value. The performance of the proposed method was investigated by comparing voxel‐wise correlations of the uncorrected and corrected CT ventilation images with single‐photon emission CT (SPECT) ventilation images as a ground truth for nine patients. CT ventilation images were calculated by deformable image registration of the 4D‐CT image datasets, followed by calculation of regional volume changes. A Steiger's Z‐test was used to determine the statistical significance of the difference between the correlations for the uncorrected and corrected CT ventilation images.ResultsThe proposed correction method resulted in significant increases (P < 0.05) in the correlation between CT and SPECT ventilation in three patients, trends toward significant increase (P: 0.13–0.18) in two patients, no significant differences in three patients, and a significantly decreased correlation in one patient. The average standard deviation of the abdominal surface motion range in three patients showing significant increases was 0.27 (range 0.10–0.37), which was greater than 0.17 (range 0.07–0.38) in the other six patients.ConclusionsThe proposed method to correct for the effect of breathing variations could be readily implemented and has the potential to improve the accuracy of CT ventilation imaging as demonstrated in a nine‐patient study.
Intramyocellular Lipid Droplet Size Rather Than Total Lipid Content is Related to Insulin Sensitivity After 8 Weeks of Overfeeding
Authors: Covington Jeffrey D. , Johannsen Darcy L. , Coen Paul M. , Burk David H. , Obanda Diana N. , Ebenezer Philip J. , Tam Charmaine S. , Goodpaster Bret H. , Ravussin Eric , Bajpeyi Sudip 
Published: October 2017

ObjectiveIntramyocellular lipid (IMCL) is inversely related to insulin sensitivity in sedentary populations, yet no prospective studies in humans have examined IMCL accumulation with overfeeding.MethodsTwenty‐nine males were overfed a high‐fat diet (140% caloric intake, 44% from fat) for 8 weeks. Measures of IMCL, whole‐body fat oxidation from a 24‐hour metabolic chamber, muscle protein extracts, and muscle ceramide measures were obtained before and after the intervention.ResultsEight weeks of overfeeding did not increase overall IMCL. The content of smaller lipid droplets peripherally located in the myofiber decreased, while increases in larger droplets correlated inversely with glucose disposal rate. Overfeeding resulted in inhibition of Akt activity, which correlated with the reductions in smaller, peripherally located lipid droplets and drastic increases in ceramide content. Additionally, peripherally located lipid droplets were associated with more efficient lipid oxidation. Finally, participants who maintained a greater number of smaller, peripherally located lipid droplets displayed a better resistance to weight gain with overfeeding.ConclusionsThese results show that lipid droplet size and location rather than mere IMCL content are important to understanding insulin sensitivity.
Metabolic Benefits of Prior Weight Loss with and without Exercise on Subsequent 6‐Month Weight Regain
Authors: Ryan Alice S. , Serra Monica C. , Goldberg Andrew P. 
Published: October 2017

ObjectiveTo determine the 6‐month follow‐up effects after intentional 6‐month weight loss alone (WL) and after weight loss with aerobic exercise (AEX + WL) on body composition, glucose metabolism, and cardiovascular disease risk factors in older postmenopausal women and to identify the mechanisms for weight regain.MethodsWomen (n = 65, BMI > 25 kg/m2) underwent maximal oxygen consumption testing, dual‐energy x‐ray absorptiometry, computed tomography scans, and oral glucose tolerance tests before and after 6 months of AEX + WL or WL and at 12 months ad libitum follow‐up. Insulin sensitivity (M) (hyperinsulinemic‐euglycemic clamp) was measured at baseline and 6 months. Thirty WL and thirty‐five AEX + WL women completed a follow‐up at 12 months.ResultsSimilar weight loss was observed (−8%) in both groups from 0 to 6 months. Total fat mass, fat‐free mass, visceral fat area, subcutaneous abdominal and midthigh fat areas, fasting glucose, insulin levels, homeostatic model assessment of insulin resistance (HOMA‐IR), insulin areas under the curve, and triglyceride levels decreased similarly after WL and AEX + WL and remained lower at 12 months than at baseline, despite weight regain at 12 months. Initial M was associated with weight regain (r = −0.40, P < 0.01). Weight regain was related to independent changes in leptin and HOMA‐IR from 6 to 12 months in a multiple regression model (r = 0.77, P < 0.0001).ConclusionsReductions in body fat and improvements in insulin sensitivity after AEX + WL and WL were maintained at 12 months despite modest weight regain. Baseline insulin resistance partially predicted the magnitude of weight regain in postmenopausal women.
Prenatal diagnosis of chronic intestinal pseudo‐obstruction and paternal somatic mosaicism for the ACTG2 pathogenic variant
Authors: Milunsky Aubrey , Lazier Joanna , Baldwin Clinton , Young Carmen , Primack Daniel , Milunsky Jeff M. 
Published: October 2017

What's already known about this topic?

Pathogenic variants in the ACTG2 gene cause highly variable autosomal dominant phenotypes from intestinal pseudo‐obstruction to megacystis to constipation. Pathogenic variants in rarer recessive genes (MYH11, MYLK, RAD21, and LMOD1) cause similar phenotypes.
What does this study add?

Autosomal dominant pathogenic variants in the ACTG2 gene may originate from an asymptomatic parent who has somatic mosaicism for this gene mutation, resulting in megacystis‐microcolon‐hypoperistalsis syndrome. Prenatal diagnosis can be offered when fetal bladder prominence is observed.
Experimental research in school psychology internationally: An assessment of journal publications and implications for internationalization
Authors: Begeny John C. , Levy Rebecca A. , Hida Rahma , Norwalk Kate 
Published: October 2017

AbstractPast studies have examined the contents of journal articles in school psychology, and more recently there has been increased interest in examining the frequency and characteristics of experimental studies appearing in school psychology journals. However, no prior studies have examined the international representation of experimental and intervention studies. This study evaluated every article published from 2002 to 2016 across eight school psychology journals that publish international scholarship. Several research questions were addressed (e.g., what is the frequency of experimental research internationally, what are the characteristics of those studies, and is the scholarship consistent with the global geography of school psychology?). Overall, findings revealed that although the field of school psychology is arguably international, the experimental research reflected in the eight journals selected for review does not adequately represent the global geography of the field, thereby also suggesting that the degree of internationalization in school psychology is relatively poor. The importance of these and related findings is discussed, and recommendations are provided that may help to improve the geographical representation of experimental research in school psychology as well as its overall internationalization.
Assessment of contact predictions in CASP12: Co‐evolution and deep learning coming of age
Authors: Schaarschmidt Joerg , Monastyrskyy Bohdan , Kryshtafovych Andriy , Bonvin Alexandre M.J.J. 
Published: October 2017

AbstractFollowing up on the encouraging results of residue‐residue contact prediction in the CASP11 experiment, we present the analysis of predictions submitted for CASP12. The submissions include predictions of 34 groups for 38 domains classified as free modeling targets which are not accessible to homology‐based modeling due to a lack of structural templates. CASP11 saw a rise of coevolution‐based methods outperforming other approaches. The improvement of these methods coupled to machine learning and sequence database growth are most likely the main driver for a significant improvement in average precision from 27% in CASP11 to 47% in CASP12. In more than half of the targets, especially those with many homologous sequences accessible, precisions above 90% were achieved with the best predictors reaching a precision of 100% in some cases. We furthermore tested the impact of using these contacts as restraints in ab initio modeling of 14 single‐domain free modeling targets using Rosetta. Adding contacts to the Rosetta calculations resulted in improvements of up to 26% in GDT_TS within the top five structures.