bluuebunny/crossref_metadata_2025 huggingface dataset:
Synthesis, XRD, spectral (IR, UV–Vis, NMR) characterization and quantum chemical exploration of benzoimidazole‐based hydrazones: A synergistic experimental‐computational analysis
Authors: Rafiq Muhammad , Khalid Muhammad , Tahir Muhammad Nawaz , Ahmad Muhammad Umair , Khan Muhammad Usman , Naseer Muhammad Moazzam , Braga Ataualpa Albert Carmo , Muhammad Shabbir , Shafiq Zahid
Published: August 2019

Present study advocates the joint experimental and computational studies of two potent benzoimidazole‐based hydrazones with chemical formula C23H18F2N4O (5a) and C25H22FN5O3 (5b). Both 5a and 5b were synthesized and resolved into their crystal structures using SC‐XRD for the assessment of bond lengths, bond angles, unit cells and space groups. The structures of 5a and 5b were chemically characterized using infrared (FT‐IR), UV–Visible, nuclear magnetic resonance (1H‐NMR and 13C‐NMR), EIMS and elemental analysis. DFT at M06‐2X/6‐31G(d,p) level of theory was performed to get optimized structures and countercheck the experimental findings. Overall, DFT findings show excellent concurrence with the experimental data which confirms the purity of both compounds. FMO, NBO analysis, MEP surfaces and nonlinear optical (NLO) properties were explored at same level of theory. UV–Vis analysis at TDDFT/M06‐2X/6‐31G(d,p) level of theory showed that 5b is red shifted with λmax 331.69 nm as compared to 5a with λmax 240.25 nm. Global reactivity parameters were estimated using energy of FMOs indicated the greater harness value than the softness values of 5a and 5b. NBO analysis confirmed that the presence of non‐covalent interactions, hydrogen bonding and hyper conjugative interactions are pivotal cause for the existence of 5a and 5b in the solid‐state. NLO results of 5a and 5b were observed better than standard molecule recommended the NLO activity of said molecules for optoelectronic applications.
Recovery of ammonia nitrogen and magnesium as struvite from wastewaters in coal‐fired power plant
Authors: Zhao Xiaodan , Tu Chengqin , Zhou Zhen , Zhang Wei , Ma Xu , Yang Jiazhe
Published: August 2019

This paper describes a cost‐effective method for recovering ammonia nitrogen (NH4+‐N) from regeneration wastewater by using magnesium recovered from flue‐gas desulfurization (FGD) wastewater in the same coal‐fired power plant. Mg2+ was efficiently removed from FGD wastewater at pH of 11, and the settling performance of Mg (OH)2 was evidently improved by adding anionic polyacrylamide and crystal seed. For NH4+‐N removal optimization by response surface methodology, the results indicated that the molar ratio of phosphorus to nitrogen (P/N) was the more dominant parameter, and the optimum conditions were predicted at Mg/N of 1.1 and P/N of 0.7. At the optimum conditions, the predicted data of NH4+‐N removal efficiency (NRE) and residue phosphorus were 71.41% and 21.90 mg/L, and actual experimental data were 72.12% and 19.60 mg/L. The inhibitory effect of NaCl concentration on NRE matches the modified Monod model with half inhibition concentration of 89.01 g/L. Morphologic analysis confirmed that salinity inhibited the formation and growth of struvite crystals.
Indirect connectivity estimates of amphibian breeding wetlands from spatially explicit occupancy models
Authors: Brooks George C. , Smith Jennifer A. , Frimpong Emmanuel A. , Gorman Thomas A. , Chandler Houston C. , Haas Carola A.
Published: August 2019

In conservation science, metapopulation models are frequently used to explore the spatial dynamics of organisms, and ultimately guide management decisions for threatened and endangered species. Pond‐breeding amphibians are often touted as a classic example of metapopulation structure. However, empirical assessment of this assumption is lacking for many species owing to the prohibitively high costs of movement studies. Our aim was to use spatially explicit occupancy models to evaluate metapopulation dynamics in an endangered amphibian.

First, dynamic, spatially explicit occupancy‐based metapopulation models were fitted to 8 years of presence–absence data for the endangered reticulated flatwoods salamander,Ambystoma bishopi. Models were constructed to evaluate the spatial distribution of salamanders across the landscape, rate of patch turnover, and connectivity between patches. Second, the same data were analysed adopting an eigenvector mapping approach and spatial correlograms to investigate habitat characteristics associated with occupancy state. The second approach also yields an independent measure of patch connectivity to corroborate findings from the dynamic model.

Both models predicted a steep drop‐off in connectivity with increasing isolation, and no evidence was found of interactions between wetlands separated by distances greater than 1.5 km. The best predictor of salamander occupancy status was the amount of understorey vegetation in wetland basins.

Taken together, the two modelling approaches provide complementary information regarding the key determinants of occupancy in the focal species. Furthermore, several results directly translate to management recommendations. Connectivity between distant sites is low, and thus management units should be demarcated accordingly. Understorey vegetation represents egg‐laying habitat and refugia for larvae, and hence should be targeted in future restoration efforts. The methodologies employed in this paper have broad applicability to studies of pond‐breeding amphibians, particularly in situations where direct measures of dispersal are unobtainable.
A geophysical analysis of Aboriginal earth mounds in the Murray River Valley, South Australia
Authors: Ross Dave , Morrison Michael , Simyrdanis Kleanthis , Roberts Amy , Moffat Ian ,   The River Murray and Mallee Aboriginal Corporation
Published: August 2019

Earth mounds are common archaeological features in some regions of Australia, particularly within the Murray‐Darling Basin. These features are generally considered to have formed via the repeated use of earth oven cookery methods employed by Aboriginal people during the mid‐ to late‐Holocene. This study assesses the relative effectiveness of key geophysical methods including magnetometry, ground‐penetrating radar (GPR) and electrical resistivity tomography (ERT) in mapping, and determining the stratigraphy of earth mound sites. Three earth mounds adjacent to Hunchee Creek, on Calperum Station in South Australia's Riverland region, were chosen to conduct a comparative trial of these methods. This research demonstrated that geophysics can be used to both locate mounds and provide information as to deposit thickness and size. Individual ovens within mounds can also be located. This suggests a greater potential role for geophysics in understanding the Holocene archaeological record in Australia.
MnO2@Fe3O4 Magnetic Nanoparticles as Efficient and Recyclable Heterogeneous Catalyst for Benzylic sp3 C−H Oxidation
Authors: Pandey Akanksha M. , Agalave Sandip G. , Vinod Chathakudath P. , Gnanaprakasam Boopathy
Published: August 2019

Herein, we report a highly chemoselective and efficient heterogeneous MnO2@Fe3O4 MNP catalyst for the oxidation of benzylic sp3 C−H group of ethers using TBHP as a green oxidant to afford ester derivatives in high yield under batch/continuous flow module. This catalyst was also effective for the benzylic sp3 C−H group of methylene derivatives to furnish the ketone in high yield which can be easily integrated into continuous flow condition for scale up. The catalyst is fully characterized by spectroscopic techniques and it was found that 0.424 % MnO2@Fe3O4 catalyzes the reaction; the magnetic nanoparticles of this catalyst could be easily recovered from the reaction mixture. The recovered catalyst was recycled for twelve cycles without any loss of the catalytic activity. The advantages of MnO2@Fe3O4 MNP are its catalytic activity, easy preparation, recovery, and recyclability, gram scale synthesis with a TOF of up to 14.93 h−1 and low metal leaching during the reaction.
Early patterns of functional brain development associated with autism spectrum disorder in tuberous sclerosis complex
Authors: Dickinson Abigail , Varcin Kandice J. , Sahin Mustafa , Nelson Charles A. , Jeste Shafali S.
Published: August 2019

Tuberous sclerosis complex (TSC) is a rare genetic disorder that confers a high risk for autism spectrum disorders (ASD), with behavioral predictors of ASD emerging early in life. Deviations in structural and functional neural connectivity are highly implicated in both TSC and ASD. For the first time, we explore whether electroencephalographic (EEG) measures of neural network function precede or predict the emergence of ASD in TSC. We determine whether altered brain function (a) is present in infancy in TSC, (b) differentiates infants with TSC based on ASD diagnostic status, and (c) is associated with later cognitive function. We studied 35 infants with TSC (N = 35), and a group of typically developing infants (N = 20) at 12 and 24 months of age. Infants with TSC were later subdivided into ASD and non‐ASD groups based on clinical evaluation. We measured features of spontaneous alpha oscillations (6–12 Hz) that are closely associated with neural network development: alpha power, alpha phase coherence (APC), and peak alpha frequency (PAF). Infants with TSC demonstrated reduced interhemispheric APC compared to controls at 12 months of age, and these differences were found to be most pronounced at 24 months in the infants who later developed ASD. Across all infants, PAF at 24 months was associated with verbal and nonverbal cognition at 36 months. Associations between early network function and later neurodevelopmental and cognitive outcomes highlight the potential utility of early scalable EEG markers to identify infants with TSC requiring additional targeted intervention initiated very early in life. Autism Res 2019, 12: 1758–1773. © 2019 International Society for Autism Research, Wiley Periodicals, Inc.

Lay Summary

Approximately half of infants with tuberous sclerosis complex (TSC) develop autism. Here, using EEG, we find that there is a reduction in communication between brain regions during infancy in TSC, and that the infants who show the largest reductions are those who later develop autism. Being able to identify infants who show early signs of disrupted brain development may improve the timing of early prediction and interventions in TSC, and also help us to understand how early brain changes lead to autism.
Social cognition as a predictor of functional and social skills in autistic adults without intellectual disability
Authors: Sasson Noah J. , Morrison Kerrianne E. , Kelsven Skylar , Pinkham Amy E.
Published: August 2019

Autistic adults, including those without intellectual disability, commonly experience poor social and functional outcomes. Although reduced social cognitive ability in autism is often theorized as a mechanism of these poor outcomes, there has been surprisingly little empirical work testing this assumption. Here, 103 autistic adults without intellectual disability completed a comprehensive battery that included eight social cognitive tasks psychometrically validated for use with this population (e.g., emotion recognition and theory of mind), five tasks assessing neurocognitive abilities (e.g., processing speed and working memory), performance‐based measures of their functional skills, and a standardized assessment of their social skills. Collectively, the combination of demographic variables, IQ, neurocognitive performance, and social cognitive performance accounted for 49% of the variance in functional skills and 33% of the variance in social skills. For functional skills, demographic variables, and general and neurocognition independently accounted for a significant portion of the variance, but social cognition did not. Social cognition did, however, significantly mediate the effect of neurocognition on functional skills. Social cognition also accounted for significant proportion in the variance in social skills above and beyond the relatively large contribution of neurocognition. Taken together, findings indicate that social cognitive ability contributes to functional and social skills in autistic adults without intellectual disability, but this contribution may be more limited and indirect than commonly assumed. Autism Res 2020, 13:259–270. © 2019 International Society for Autism Research, Wiley Periodicals, Inc.

Lay Summary

Many social programs for autistic adults presume that improving social cognition will translate to better life outcomes. In this study of 103 autistic adults without intellectual disability, we found that social cognitive abilities do contribute to real‐world social and daily living skills, but this contribution is small and indirect once general‐cognitive abilities are taken into account. Although results substantiate social cognition as an independent cognitive capacity in autism spectrum disorder, its unique contribution to functional and social outcomes may be more limited than previously assumed.
Experimentelle, analytische und numerische Untersuchungen zur Verdichtungsprognose von Sand bei der Rütteldruckverdichtung
Authors: Kimmig Ivo , Triantafyllidis Theodoros , Knittel Lukas
Published: August 2019

Locker gelagerte nichtbindige Böden werden in zahlreichen Anwendungsfällen erfolgreich durch den Einsatz von Tiefenrüttlern bei der Rütteldruckverdichtung verbessert. Eine verlässliche, physikalisch fundierte Prognose des Verdichtungserfolgs kann für die wirtschaftliche Umsetzung der Maßnahmen jedoch entscheidend sein. Die Ausbreitung von seismischen Wellen, großräumige, plastische Verformungen, Porenwasserdruckaufbau und Materialtransport infolge der Bewegung des Tiefenrüttlers bestimmen den Verdichtungserfolg maßgeblich, können aber in ihrer Gesamtheit bei Simulationen nicht berücksichtigt werden. Zur Verbesserung der Prognosequalität wird ein Vorgehen vorgeschlagen, bei welchem zunächst eine mehrdimensionale Dehnungsamplitude zur Beschreibung der auftretenden Verformungen berechnet und anschließend die Akkumulation der Verformungen infolge einer Vielzahl von Zyklen (Rotationen des Rüttlers) mit einem Akkumulationsmodell abgeschätzt wird. Dazu stehen analytische und numerische Ansätze zur Verfügung, welche einen begrenzten Bodenbereich um den Tiefenrüttler betrachten und vergleichbare, plausible Ergebnisse sowohl für die Wellenausbreitung als auch für die Dehnungsamplitude liefern. Zur Untersuchung des Verformungsverhaltens eines Sands bei Dehnungsamplituden bis in den Prozentbereich wurden Hohlzylindertriaxialversuche mit einer zyklischen Verdrehung der Fußplatte durchgeführt, welche ein überwiegend homogenes Dehnungsfeld zeigten. Durch die Nachrechnung der Laborversuche mit einem Akkumulationsmodell für große Dehnungsamplituden und Anpassung der Modellparameter ist es möglich, das Verformungsverhalten im Falle der Rütteldruckverdichtung zu beschreiben und durch Erweiterung des Vorgehens für die Abschätzung des Rastermaßes zu verwenden.
Minimal impact of hepatic and renal impairment on plasma protein binding of lenvatinib, and identification of its major plasma binding protein
Authors: Mano Yuji , Mizuo Hitoshi
Published: August 2019

Plasma protein binding (PPB) can be different depending on the status of hepatic or renal functions. In this study, the PPB of lenvatinib was determined using equilibrium dialysis in plasma from healthy volunteers and from subjects with mild, moderate, or severe hepatic impairment or renal impairment. Plasma from these subjects, fortified with lenvatinib at four concentrations (20, 200, 500, or 1200 ng/ml), was dialysed against phosphate buffered saline (PBS), and then determinations of the total concentrations of lenvatinib in plasma and unbound concentrations in PBS were made. In addition, the binding of lenvatinib was determined in human serum albumin (HSA), α1‐acid glycoprotein (AAG), and human γ‐globulin (HG) in order to identify major binding proteins in human plasma. The PPB of lenvatinib in subjects with HI or RI ranged from 97.5% to 98.2% in hepatic impairment and 98.0% to 98.4% in renal impairment, which was similar to that of healthy volunteers. The binding of lenvatinib to HSA, AAG, and HG was 96.6%–97.1%, 46.4%–69.9%, and 19.1%–23.9%, respectively. These findings suggest that lenvatinib mainly binds to HSA and neither renal nor hepatic impairment impacts the PPB of lenvatinib.
Holoprosencephaly: A case series from an area with high mining‐related pollution
Authors: Kayembe‐Kitenge Tony , Kasole Lubala Toni , Musa Obadia Paul , Katoto Chimusa Patrick , Katshiez Nawej Cyrille , Banza Lubaba Nkulu Célestin , Devriendt Koenraad , Nemery Benoit
Published: August 2019

Background

The extraction and processing of copper and cobalt in the African Copperbelt in the Democratic Republic of Congo have led to substantial environmental pollution, causing concerns about possible adverse effects on human health, including birth defects.

Cases

We report three neonates with clinically diagnosed holoprosencephaly who were part of a case–control study performed in Lubumbashi between February 2013 and February 2015. One mother had a high concentration of uranium in urine, and high manganese concentrations were found in blood of another mother and in cord blood of one infant. Two of the three fathers had a mining‐related job.

Discussion

We hypothesize that these cases of holoprosencephaly were connected to mining‐related pollution, possibly via epigenetic alterations induced by paternal occupational exposure to toxic metals.
Evaluating the potential effect of the increased importance of the impact component in the Research Excellence Framework of the UK
Authors: Pinar Mehmet , Unlu Emre
Published: August 2019

The UK's Research Excellence Framework (REF) is a system that is intended to evaluate the quality of the research produced by higher education institutes (HEIs) in the UK in three areas: quality of research outputs; impact of this research beyond academia; and research environment. For the next REF, the funding bodies have reviewed the importance of the three assessment elements and decided to increase the weight of ‘impact’ to 25% (from 20% in REF2014) and decrease the weight of ‘outputs’ to 60% (from 65% in REF2014). This article first examines the relevance of some factors for the quality of impact submissions in REF2014 and finds that larger submissions and institutes with higher external research income received better impact scores in the REF. The article then examines the units of assessment (UoAs) and HEIs that benefitted from the inclusion of the impact agenda as part of REF2014 by examining the distribution of the quality‐related research (QR) funding in the 2017–2018 period and finds that the QR funding gap among different UoAs tends to decrease but the gap among HEIs in most of the UoAs increased. With the increased importance of the impact agenda as a criterion for funding bodies, it is expected that research income will be concentrated in fewer universities in the future, with the increased importance of non‐academic impact. This article also discusses some of the gaming strategies and long‐term investment priorities that HEIs may engage in based on the new submission rules of the next REF.
Wesentliche Aspekte bei der Planung integraler Brücken
Authors: della Pietra Regina , Oberwalder Stefan , Tue Nguyen Viet
Published: August 2019

Da es sich bei Integralbrücken um Rahmentragwerke handelt, sind bei der Bemessung einige Besonderheiten zu beachten. Ein wesentlicher Aspekt ist die Beanspruchung infolge Temperatur‐ und Erddrucklasten sowie deren Interaktion in Abhängigkeit von der Tragwerks‐ und der Gründungssteifigkeit, welche in diesem Beitrag untersucht wird. Aufbauend auf diesen Erkenntnissen wird die Auswirkung von Weicheinlagen hinter der Widerlagerwand bzw. im Pfahlkopfbereich im Fall von Tiefgründungen auf die Beanspruchung im Tragwerk beurteilt. Als letzter Punkt wird der Übergang zwischen Brückentragwerk und Straße betrachtet und dessen besondere Anforderungen im integralen Brückenbau aufgezeigt.
Preparation and application of solvent‐modulated self‐doped N–S multicolour fluorescence carbon quantum dots
Authors: Xu Jun , Li Jinkai , Wang Congling , Zhao Weilin
Published: August 2019

In this paper, two types of carbon quantum dot (CQDs) were prepared using biocompatible l‐methionine as the carbon source and urea as the nitrogen source and a one‐step hydrothermal treatment. By changing the reaction solvents (deionized (DI) water and dimethylformamide (DMF)), the maximum emission of the resulting CQDs shifted from blue to red light. Specifically, the emission wavelength of the CQDs moved from 433 nm to 625 nm following embedding of a new functional group (–CONH–) on the surface of the CQDs. Photoluminescence quantum yields of the CQDs with blue and red emission reached 64% and 61%, respectively. The R‐CQDs were used to detect metal ions and a linear relationship was demonstrated between ln(F/F0) and Fe3+ concentration in the range 0–0.5 mmol/L with a detection limit of 0.067 μM. Therefore these R‐CQDs have great potential as fluorescent probes for Fe3+ detection. We expect that the excellent water‐soluble, biocompatible and optical properties of the CQDs developed in this work mean that they will be widely used to detect biological cells.
Secondary technical resectability of colorectal cancer liver metastases after chemotherapy with or without selective internal radiotherapy in the randomized SIRFLOX trial
Authors: Garlipp B , Gibbs P , Van Hazel G A , Jeyarajah R , Martin R C G , Bruns C J , Lang H , Manas D M , Ettorre G M , Pardo F , Donckier V , Benckert C , Gulik T M , Goéré D , Schoen M , Pratschke J , Bechstein W O , Cuesta A M , Adeyemi S , Ricke J , Seidensticker M
Published: August 2019

Background

Secondary resection of initially unresectable colorectal cancer liver metastases (CRLM) can prolong survival. The added value of selective internal radiotherapy (SIRT) to downsize lesions for resection is not known. This study evaluated the change in technical resectability of CRLM with the addition of SIRT to FOLFOX-based chemotherapy.

Methods

Baseline and follow-up hepatic imaging of patients who received modified FOLFOX (mFOLFOX6: fluorouracil, leucovorin, oxaliplatin) chemotherapy with or without bevacizumab (control arm) versus mFOLFOX6 (with or without bevacizumab) plus SIRT using yttrium-90 resin microspheres (SIRT arm) in the phase III SIRFLOX trial were reviewed by three or five (of 14) expert hepatopancreatobiliary surgeons for resectability. Reviewers were blinded to one another, treatment assignment, extrahepatic disease status, and information on clinical and scanning time points. Technical resectability was defined as at least 60 per cent of reviewers (3 of 5, or 2 of 3) assessing a patient's liver metastases as surgically removable.

Results

Some 472 patients were evaluable (SIRT, 244; control, 228). There was no significant baseline difference in the proportion of technically resectable liver metastases between SIRT (29, 11·9 per cent) and control (25, 11·0 per cent) arms (P = 0·775). At follow-up, significantly more patients in both arms were deemed technically resectable compared with baseline: 159 of 472 (33·7 per cent) versus 54 of 472 (11·4 per cent) respectively (P = 0·001). More patients were resectable in the SIRT than in the control arm: 93 of 244 (38·1 per cent) versus 66 of 228 (28·9 per cent) respectively (P < 0·001).

Conclusion

Adding SIRT to chemotherapy may improve the resectability of unresectable CRLM.
Communicating environmental management certification: Signaling without signals?
Authors: Heras‐Saizarbitoria Iñaki , Boiral Olivier , Allur Erlantz , García María
Published: August 2019

This article analyzes how organizations communicate their voluntary environmental management certification. Previous research suggests that firms use certification to signal and to create a better public image as one of their main objectives in adopting environmental management standards. How organizations communicate their certification to their stakeholders has not been fully researched. To fill this gap, this work focuses on the hospitality industry, one of the most relevant sectors for environmental certification, and Eco‐Management and Audit Scheme, one of the most demanding certification schemes. On the basis of the analysis of the communication practices of 201 certified European hotels and 37 interviews with managers from certified hotels, the findings are surprising. The great majority of organizations included in the study engage in no significant communication activity. The results cast doubt in the idea that improving corporate image is one of the main drivers to adopt third‐party voluntary certification.
Real‐time quantification and supplementation of bioreactor amino acids to prolong culture time and maintain antibody product quality
Authors: Powers David N. , Wang Yifan , Fratz‐Berilla Erica J. , Velugula‐Yellela Sai Rashmika , Chavez Brittany , Angart Phillip , Trunfio Nicholas , Yoon Seongkyu , Agarabi Cyrus
Published: August 2019

Real‐time monitoring of cell cultures in bioreactors can enable expedited responses necessary to correct potential batch failure perturbations which may normally go undiscovered until the completion of the batch and result in failure. Currently, analytical technologies are dedicated to real‐time monitoring of bioreactor parameters such as pH, dissolved oxygen, and temperature, nutrients such as glucose and glutamine, or metabolites such as lactate. Despite the importance of amino acids as the building blocks of therapeutic protein products, other than glutamine their concentrations are not commonly measured. Here, we present a study into amino acid monitoring, supplementation strategies, and how these techniques may impact the cell growth profiles and product quality. We used preliminary bioreactor runs to establish baselines by determining initial amino acid consumption patterns, the results of which were used to select a pool of amino acids which gets depleted in the bioreactor. These amino acids were combined into blends which were supplemented into bioreactors during a subsequent run, the concentrations of which were monitored using a mass spectrometry based at‐line method we developed to quickly assess amino acid concentrations from crude bioreactor media. We found that these blends could prolong culture life, reversing a viable cell density decrease that was leading to batch death. Additionally, we assessed how these strategies might impact protein product quality, such as the glycan profile. The amino acid consumption data were aligned with the final glycan profiles in principal component analysis to identify which amino acids are most closely associated with glycan outcomes.
Caffeic Acid Inhibits the Formation of Advanced Glycation End Products (AGEs) and Mitigates the AGEs‐Induced Oxidative Stress and Inflammation Reaction in Human Umbilical Vein Endothelial Cells (HUVECs)
Authors: Cao Xiangyu , Xia Ying , Zeng Meng , Wang Weiyu , He Yin , Liu Jianli
Published: August 2019

The advanced glycation end products (AGEs) are the compounds produced by non‐enzymatic glycation reaction of proteins and sugars, which can induce the generation of free radicals and the expression of inflammatory factors, thereby playing an important role in vascular dysfunction in diabetes. To investigate the effects of caffeic acid (CA) on glycation formed by glucose and protein, various spectroscopic techniques and molecular docking methods were carried out. Furthermore, the protective effects of CA on human umbilical vein endothelial cells (HUVECs) damaged by AGEs were detected. The results indicated that CA inhibited AGEs formation in vitro, decreased the expression of IL‐1β, IL‐18, ICAM‐1, VCAM‐1, NLRP3, Caspase‐1 and CRP (C‐reactive protein) and reduced the ROS in HUVECs exposed to AGEs. Our findings suggested that the supplementation with dietary CA could prevent and delay the AGEs‐induced vascular dysfunction in diabetes.
Factors influencing the choice between transcatheter and surgical treatment of severe aortic stenosis in patients younger than 80 years: Results from the OBSERVANT study
Authors: Tarantini Giuseppe , Nai Fovino Luca , D'Errigo Paola , Rosato Stefano , Barbanti Marco , Tamburino Corrado , Ranucci Marco , Santoro Gennaro , Badoni Gabriella , Seccareccia Fulvia ,   for the OBSERVANT Research Group
Published: August 2019

Objectives

We aimed to analyze the baseline features and clinical outcomes of patients younger than 80 years undergoing transfemoral transcatheter aortic valve implantation (TAVI) or surgical aortic valve replacement (SAVR) enrolled in the OBservational Study of Effectiveness of SAVR‐TAVR procedures for severe Aortic steNosis Treatment (OBSERVANT) real‐world study, focusing on variables guiding Heart Team decision toward TAVI.

Background

Patients treated with TAVI, independently of surgical risk score, are mostly older than 80 years.

Methods

OBSERVANT is a multicenter, observational, prospective cohort study that enrolled patients with symptomatic severe aortic stenosis (AS) who underwent SAVR or TAVI from December 2010 to June 2012 in 93 Italian participating hospitals. For this analysis, baseline characteristics, therapeutic approach and outcomes up to 5 years of follow‐up of 4,801 patients under 80 years of age were collected. Patients were stratified by age classes (<65, 65–74, and 75–79 years).

Results

Patients <80 years of age with severe symptomatic AS undergoing TAVI (n = 483) had significantly higher Logistic EuroSCORE (10.84% vs. 5.22%, p < .001) and prevalence of comorbidities compared to subjects undergoing SAVR (n = 4,318). The decision to perform TAVI over SAVR was driven by anatomical factors, mainly previous cardiac surgery (odds ratio [OR] 24.73, confidence interval [CI] 12.71–48.10, p < .001) and the presence of porcelain aorta (OR 17.44, CI 6.67–45.55, p < .001), and clinical factors, mainly moderate–severe frailty score (OR 5.49, CI 3.33–9.07, p < .001), oxygen dependency (OR 7.42, CI 2.75–20.04, p < .001) and need for dialytic treatment (OR 5.24, CI 1.54–17.80, p < .008). Among patients undergoing TAVI, those under 65 years had the highest baseline risk profile (despite a low Logistic EuroSCORE) and the highest 5‐year mortality compared to those 65–74 and 75–79‐year‐old (65.22% vs. 48.54% vs. 55.24%, log‐rank p = .061).

Conclusion

Among patients under 80 years of age with symptomatic severe AS, only 10% underwent TAVI. These patients were at higher baseline risk compared to those undergoing SAVR. The decision to perform TAVI was driven by the presence of both anatomical and clinical factors beyond surgical risk scores. Patients under 65 years of age, despite the low Logistic EuroSCORE, had the highest preoperative risk profile and carried the worse outcome.
Comparative flavor analysis of eight varieties of Xinjiang flatbreads from the Xinjiang Region of China
Authors: Fan Yue , Liu Wei , Xu Fen , Huang Yanjie , Zhang Nana , Li Kang , Hu Honghai , Zhang Hong
Published: August 2019

Background and objectives

The volatile and nonvolatile compounds of eight types of Xinjiang baked flatbreads were measured to identify their characteristic components, with key odorants determined using the relative odor activity values (ROAVs).

Findings

Electronic nose results indicated that Walnut Nang aroma differed significantly from that of other Xinjiang flatbreads. GC‐MS results demonstrated that the principal volatile compounds in flatbreads were mostly aldehydes, alcohols, and ketones, with volatile profiles of flatbreads varying greatly. Among the flavor components tested, aldehydes with ROAVs higher than 1 contributed most significantly to overall aroma. In Rose Nang, aldehydes and alcohols were key odorants, with (E,E)‐2,4‐decadienal playing a major role in most flatbreads. All tested flatbreads were distinguishable using the electric tongue and discriminant factor analysis. Sugar analysis revealed lower maltose but higher glucose, sucrose, and fructose levels in Rose Nang compared to other samples. Finally, umami taste amino acids were dominant in all tested Xinjiang flatbreads.

Conclusions

Our comparative analysis of the flavor substances of different kinds of Xinjiang baked flatbreads lays a foundation for research on flavor formation.

Significance and novelty

The analysis could provide a useful basis in the development of processing methods for Xinjiang flatbreads.
2D/2D Heterojunction of Ni−Co−P/Graphdiyne for Optimized Electrocatalytic Overall Water Splitting
Authors: Yin Xue‐Peng , Lu David , Wang Jia‐Wei , Lu Xiu‐Li
Published: August 2019

The development of efficient catalysts for water splitting in alkaline condition is central to produce hydrogen for renewable energy storage. Herein, we fabricated a new 2D/2D heterojunction via directly electrodepositing of ternary Ni−Co−P nanosheets on graphdiyne (GDY) nanowalls. Benefiting from the synergistic interaction between Ni−Co−P and GDY, Ni−Co−P/GDY shows obviously improved activity for electrocatalytic hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), realizing a large current density of 300 mA/cm2 for HER at low overpotential of 313 mV, much lower than that of commercial 20 wt% Pt/C (430 mV), and a much better OER performance than the commercial RuO2. A small cell voltage of 1.60 V is sufficient to achieve the standard 10 mA/cm2 current density by Ni−Co−P/GDY as a bifunctional electrode for water splitting in 1.0 M KOH solution. Raman, XPS and Surface valence band photoemission spectroscopic measurements confirm that the GDY‐incorporation strategy optimizes the electronic structure of the Ni−Co−P and thus promotes its electrocatalytic activity.
Assembly of Si@Void@Graphene Anodes for Lithium‐Ion Batteries: In Situ Enveloping of Nickel‐Coated Silicon Particles with Graphene
Authors: Zhao Hongye , Xu Xiangyang , Yao Yunfei , Zhu Huamin , Li Yina
Published: August 2019

In this report, a yolk‐shell‐structured Si/graphene (Si/GR) material has been designed and successfully fabricated as an anode for lithium‐ion batteries (LIBs). With this approach, Si@Ni composite particles were fabricated by electroless deposition of a nickel template directly on silicon; then, three‐dimensional (3D) graphene layers were grown in situ around the composite particles to obtain a Si@Ni@GR structure. After removing the nickel interlayer, some voids were generated between the silicon particles and the graphene layers, thus forming a Si@void@GR structure. The coexistence of voids and the graphene layer may provide a synergistic effect. The voids may reserve space for silicon particles during volume expansion and buffer the mechanical pressure of the graphene layer. Meanwhile, the graphene cover may enhance lithium‐ion transport efficiency and electron transport rate, thereby improving the electrical conductivity of the anode. The well‐coated layers can also prevent the Si particles from being directly exposed to electrolyte, which can promote the formation of a stable SEI film and reduce the irreversible consumption of Li+. Therefore, such unique yolk‐shell structures offer the resultant Si@void@GR electrode a high reversible discharge capacity (1595 mAh g−1 after 100 cycles at a current density of 500 mA g−1) and the capacity to deliver a discharge capacity of 990 mAh g−1 even at a high current density of 4.8 A g−1.
Synthesis, Thermal, and Optical Properties of Tris(5‐aryl‐1,3,4‐oxadiazol‐2‐yl)‐1,3,5‐triazines, New Star‐Shaped Fluorescent Discotic Liquid Crystals
Authors: Tober Natalie , Rieth Thorsten , Lehmann Matthias , Detert Heiner
Published: August 2019

The synthesis of tris(aryloxadiazolyl)triazines (TOTs), C3‐symmetrical star‐shaped mesogenes with a 1,3,5‐triazine center, 5‐phenyl‐1,3,4‐oxadiazole arms, and various peripheral alkoxy side chains is reported. Threefold Huisgen reaction on a central triazine tricarboxylic acid and suitable aryltetrazoles yields the title compounds. Selected analogues with a benzene center are included in this study and allow for an evaluation of the impact of the central unit on the physical properties. Thermal (differential scanning calorimetry, DSC; polarization optical microscopy, POM), optical (UV/Vis, fluorescence), electric (time of flight, TOF), and structural (single crystal; wide‐angle X‐ray scattering, WAXS) properties of these compounds were investigated. The modification of alkoxy chain length and substitution pattern allows for a tuning of the physical properties. TOTs emit blue to yellow light, depending on conjugation length, donor–acceptor substitution, and solvent polarity, whereas concentration quenches and aggregation enhances the emission. The width of the mesophases is typically around ΔT=100–150 K but can even exceed 220 K. Polarization optical microscopy and X‐ray diffraction on oriented filaments reveal that TOTs are highly ordered liquid crystals (LCs) with long‐range hexagonal columnar structure.
Cycloaddition of Nitrile Oxides to Graphene: a Theoretical and Experimental Approach
Authors: Uceta Helena , Vizuete María , Carrillo José R. , Barrejón Myriam , Fierro José Luis G. , Prieto Maria Pilar , Langa Fernando
Published: August 2019

Density functional theory (DFT) studies of the interaction between graphene sheets and nitrile oxides have proved the feasibility of the reaction through 1,3‐dipolar cycloaddition. The viability of the approach has been also confirmed experimentally through the cycloaddition of few‐layer exfoliated graphene and nitrile oxides containing functional organic groups with different electronic nature. The cycloaddition reaction has been successfully achieved in one‐pot from the corresponding oximes under microwave (MW) irradiation. The successful formation of the isoxazoline ring has been confirmed by Raman spectroscopy, Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA) and X‐ray photoelectron spectroscopy (XPS).
Green synthesis of enantiopure (S)‐1‐(benzofuran‐2‐yl)ethanol by whole‐cell biocatalyst
Authors: Şahin Engin
Published: August 2019

Optically active aromatic alcohols are valuable chiral building blocks of many natural products and chiral drugs. Lactobacillus paracasei BD87E6, which was isolated from a cereal‐based fermented beverage, was shown as a biocatalyst for the bioreduction of 1‐(benzofuran‐2‐yl) ethanone to (S)‐1‐(benzofuran‐2‐yl) ethanol with highly stereoselectivity. The bioreduction conditions were optimized using L. paracasei BD87E6 to obtain high enantiomeric excess (ee) and conversion. After optimization of the bioreduction conditions, it was shown that the bioreduction of 1‐(benzofuran‐2‐yl)ethanone was performed in mild reaction conditions. The asymmetric bioreduction of the 1‐(benzofuran‐2‐yl)ethanone had reached 92% yield with ee of higher than 99.9% at 6.73 g of substrate. Our study gave the first example for enantiopure production of (S)‐1‐(benzofuran‐2‐yl)ethanol by a biological green method. This process is also scalable and has potential in application. In this study, a basic and novel whole‐cell mediated biocatalytic method was performed for the enantiopure production of (S)‐1‐(benzofuran‐2‐yl)ethanol in the aqueous medium, which empowered the synthesis of a precious chiral intermediary process to be converted into a sophisticated molecule for drug production.
Phase behaviour modelling of Athabasca bitumen for in situ combustion applications
Authors: Alizadeh Ahmad , Moore Robert Gordon , Mehta Raj , Nourozieh Hossein
Published: August 2019

Phase behaviour modelling of reservoir fluid is a fundamental step for reservoir simulation. Furthermore, as the complexity of the recovery process increases, the fluid model plays a more important role in the reliability of the simulation outputs. Although the in situ combustion enhanced oil recovery method (ISC) is one of the most complex recovery techniques available in the petroleum engineering literature, for most of the simulation jobs related to this elaborate process only simple and rudimentary fluid characterization layouts are considered. In this work, the principal fluid properties of Athabasca bitumen with regard to the ISC process are recognized, extracted from the literature, validated for consistency, and used for the development of an inclusive and accurate fluid model. Then the fluid model is fully developed while considering the ISC reaction kinetics so that the model has both accuracy, indispensable for phase behaviour modelling, and consistency, essential for the reactions definitions.
Neuronal activation in zebra finch parents associated with reintroduction of nestlings
Authors: Fazekas Emese A. , Morvai Boglárka , Zachar Gergely , Dóra Fanni , Székely Tamás , Pogány Ákos , Dobolyi Arpád
Published: August 2019

Recent studies of the brain mechanisms of parental behaviors have mainly focused on rodents. Using other vertebrate taxa, such as birds, can contribute to a more comprehensive, evolutionary view. In the present study, we investigated a passerine songbird, the zebra finch (Taeniopygia guttata), with a biparental caring system. Parenting‐related neuronal activation was induced by first temporarily removing the nestlings, and then, either reuniting the focal male or female parent with the nestlings (parental group) or not (control group). To identify activated neurons, the immediate early gene product, Fos protein, was labeled. Both parents showed an increased level of parental behavior following reunion with the nestlings, and no sexual dimorphism occurred in the neuronal activation pattern. Offspring‐induced parental behavior‐related neuronal activation was found in the preoptic, ventromedial (VMH), paraventricular hypothalamic nuclei, and in the bed nucleus of the stria terminalis. In addition, the number of Fos‐immunoreactive (Fos‐ir) neurons in the nucleus accumbens predicted the frequency of the feeding of the nestlings. No difference was found in Fos expression when the effect of isolation or the presence of the mate was examined. Thus, our study identified a number of nuclei involved in parental care in birds and suggests similar regulatory mechanisms in caring females and males. The activated brain regions show similarities to rodents, while a generally lower number of brain regions were activated in the zebra finch. Furthermore, future studies are necessary to establish the role of the apparently avian‐specific neuronal activation in the VMH of zebra finch parents.
Detection of malicious code using the direct hashing and pruning and support vector machine
Authors: Ju YeongJi , Kim MinGu , Shin JuHyun
Published: August 2019

Although open application programming interfaces (APIs) have been improved by advancements in the software industry, diverse types of malicious code have also increased. Thus, many studies have been conducted to characterize the behavior of malicious code based on API data and to determine whether malicious code is included in a specific executable file. Existing methods detect malicious code by analyzing signature data. To detect mutated malicious code in this manner requires a lot of time and has a high false detection rate (see “Detection of malicious code using the FP‐growth algorithm and SVM,” a paper presented at The First International Conference on Software and Smart Convergence, 2017). Herein, we propose a method that analyzes and detects malicious code using association rule mining and a support vector machine (SVM). The proposed method reduces the false detection rate by mining the rules of malicious and normal code APIs in the portable executable (PE) file, grouping patterns using the direct hashing and pruning (DHP) algorithm, and classifying malicious and normal files using the SVM. The study shows that sensitivity was 71% and precision was 77% when using a single SVM model. Using the association rules and SVM model, the sensitivity was increased to 77% and the precision to 81%.
Periodic DFT Study of the Effects of Co‐Crystallization on a N‐Salicylideneaniline Molecular Switch
Authors: Quertinmont Jean , Leyssens Tom , Wouters Johan , Champagne Benoît
Published: August 2019

This work aims at better understanding the complex effects of co‐crystallization on a single salicylideneaniline molecular switch, (E)‐2‐methoxy‐6‐(pyridine‐3‐yliminomethyl)phenol (PYV3), which can tautomerize between an enol and a keto form. A combination of periodic boundary conditions DFT and molecular wavefunction calculations has been adopted for examining a selection of PYV3 co‐crystals, presenting hydrogen bonds (H‐bonds) or halogen bonds (X‐bonds), for which X‐ray diffraction data are available. Three aspects are targeted: i) the energy (H‐bond strength, enol to keto relative energy, and geometry relaxation energies), ii) the geometrical structure (PYV3 to co‐crystal and enol to keto geometrical variations), and iii) the electron distribution (PYV3 to co‐crystal and enol to keto Mulliken charge variations). These allow i) explaining the preference for forming H‐bonds with the nitrogen of the pyridine of PYV3 with respect to the oxygens and the importance of the crystal field, ii) distinguishing the peculiar behavior of the SulfonylDiPhenol (SDP) coformer, which stabilizes the keto form of PYV3, iii) describing the relative stabilization of the enol form upon co‐crystallization (with the exception of SDP) and therefore iv) substantiating the co‐crystallization‐induced reduction of thermochromism observed for several PYV3 co‐crystals.
Chemoinformatic Approaches To Predict the Viscosities of Ionic Liquids and Ionic Liquid‐Containing Systems
Authors: Carrera Gonçalo V. S. M. , Nunes da Ponte Manuel , Rebelo Luís P. N.
Published: August 2019

Modelling, predicting, and understanding the factors influencing the viscosities of ionic liquids and related mixtures are sequentially checked in this work. The molecular maps of atom‐level properties (MOLMAP codification system) is adapted for a straightforward inclusion of ionic liquids and mixtures containing ionic liquids. Random Forest models have been tested in this context and an optimal model was selected. The interpretability of the selected Random Forest model is highlighted with selected structural features that might contribute to identify low viscosities. The constructed model is able to recognize the influence of different structural variables, temperature, and pressure for a correct classification of the different systems. The codification and interpretation systems are highlighted in this work.
Formation Mechanism, Geometric Stability and Catalytic Activity of a Single Iron Atom Supported on N‐Doped Graphene
Authors: Tang Yanan , Chen Weiguang , Wu Bingjie , Zhao Gao , Liu Zhiyong , Li Yi , Dai Xianqi
Published: August 2019

Based on density functional theory (DFT) calculations, the formation geometries, stability and catalytic properties of single‐atom iron anchored on xN‐doped graphene (xN‐graphene‐Fe, x=1, 2, 3) sheet are systemically investigated. It is found that the different kinds and numbers of gas reactants can effectively regulate the electronic structure and magnetic properties of the 3 N‐graphene‐Fe system. For NO and CO oxidation reactions, the coadsorption configurations of NO/O2 and CO/O2 molecules on a reactive substrate as the initial state are comparably analyzed. The NO oxidation reactions through the Langmuir–Hinshelwood (LH) and Eley‐Rideal (ER) mechanisms have relatively smaller energy barriers than those of the CO oxidation processes. In comparison, the preadsorbed 2NO reacting with 2CO molecules (2NO+2CO→2CO2+N2) through ER reactions (<0.4 eV) are energetically more favorable processes. These results can provide beneficial references for theoretical studies on NO and CO oxidation and designing graphene‐based catalyst for toxic gas removal.