bluuebunny/crossref_metadata_2025_split huggingface dataset:
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

AbstractReal‐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

AbstractThe 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

AbstractObjectivesWe 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.BackgroundPatients treated with TAVI, independently of surgical risk score, are mostly older than 80 years.MethodsOBSERVANT 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).ResultsPatients <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).ConclusionAmong 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

AbstractBackground and objectivesThe 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).FindingsElectronic 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.ConclusionsOur comparative analysis of the flavor substances of different kinds of Xinjiang baked flatbreads lays a foundation for research on flavor formation.Significance and noveltyThe 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

AbstractThe 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

AbstractIn 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

AbstractThe 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

AbstractDensity 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

AbstractOptically 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

AbstractPhase 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

AbstractRecent 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

SummaryAlthough 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

AbstractThis 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

AbstractModelling, 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

AbstractBased 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.