bluuebunny/crossref_metadata_2025_split huggingface dataset:
Kinetic insights into ϵ‐caprolactone synthesis: Improvement of an enzymatic cascade reaction
Authors: Scherkus Christian , Schmidt Sandy , Bornscheuer Uwe T. , Gröger Harald , Kara Selin , Liese Andreas 
Published: January 2017

ABSTRACTA computational approach for the simulation and prediction of a linear three‐step enzymatic cascade for the synthesis of ϵ‐caprolactone (ECL) coupling an alcohol dehydrogenase (ADH), a cyclohexanone monooxygenase (CHMO), and a lipase for the subsequent hydrolysis of ECL to 6‐hydroxyhexanoic acid (6‐HHA). A kinetic model was developed with an accuracy of prediction for a fed‐batch mode of 37% for substrate cyclohexanol (CHL), 90% for ECL, and >99% for the final product 6‐HHA. Due to a severe inhibition of the CHMO by CHL, a batch synthesis was shown to be less efficient than a fed‐batch approach. In the fed‐batch synthesis, full conversion of 100 mM CHL was 28% faster with an analytical yield of 98% compared to 49% in case of the batch synthesis. The lipase‐catalyzed hydrolysis of ECL to 6‐HHA circumvents the inhibition of the CHMO by ECL enabling a 24% higher product concentration of 6‐HHA compared to ECL in case of the fed‐batch synthesis without lipase. Biotechnol. Bioeng. 2017;114: 1215–1221. © 2017 Wiley Periodicals, Inc.
Deep sedation Vs. general anesthesia in 232 patients undergoing percutaneous mitral valve repair using the MitraClip® system
Authors: Horn Patrick , Hellhammer Katharina , Minier Michael , Stenzel Monika A. , Veulemans Verena , Rassaf Tienush , Luedike Peter , Pohl Julia , Balzer Jan , Zeus Tobias , Kelm Malte , Westenfeld Ralf 
Published: January 2017

ObjectivesTo investigate in a series of 232 patients whether the MitraClip® procedure can be performed safely using deep sedation (DS) without general anesthesia (GA).BackgroundTranscatheter mitral valve repair using the MitraClip® system is a safe and effective therapy for severe mitral regurgitation (MR) in patients who are at high operative risk or are unsuitable for surgery. For these patients, avoidance of GA might be beneficial.MethodsBetween 2011 and 2015, we performed 232 MitraClip® procedures for the treatment of severe MR. Of those, 76 procedures were performed using GA, while the remaining 156 procedures were performed using DS.ResultsAge, logistic EuroScore, severity of MR, left and right ventricular function, and renal function did not differ between the groups. The primary combined safety endpoint, which was defined as the occurrence of major adverse cardiac and cerebrovascular events, conversion to surgery, major vascular complications or pneumonia, did not differ between MitraClip® procedures performed using GA and MitraClip® procedures performed using DS. Intraprocedural conversion to GA was required in 2% of the patients in the DS group. There were no differences in procedural success or clinical outcome between the groups at the 3‐month follow‐up. Preparation time in the catheterization laboratory and intensive care unit (ICU) stay were shorter in the DS group compared to the GA group.ConclusionThe MitraClip® implantation performed using DS is as safe and effective as MitraClip® implantation performed using GA. © 2017 Wiley Periodicals, Inc.
Circulatory support using the impella device in fontan patients with systemic ventricular dysfunction: A multicenter experience
Authors: Morray Brian H. , Dimas Vivian V. , Lim Scott , Balzer David T. , Parekh Dhaval R. , Van Mieghem Nicolas M. , Ewert Peter , Kim Dennis W. , Justino Henri , McElhinney Doff B. , Jones Thomas K. 
Published: January 2017

BackgroundThere are limited mechanical circulatory support options for patients with single ventricle (SV) anatomy. This is a multicenter, retrospective study of the Impella pump to support the systemic ventricle in a cohort of SV patients with Fontan circulation.MethodsPatients with SV anatomy supported with an Impella device from 2012 to 2015 were included. Demographic information, indication for support, adverse events and short‐term outcome data were collected.ResultsTen patients were included. The median age and weight at implant was 26 years (4‐38 years) and 64 kg (15–102 kg). Indications for support were systemic ventricular failure with cardiogenic shock (n = 8) or high‐risk electrophysiology (EP) procedures (n = 2). The median duration of support was 49 hr (2.7–264 hr). Support was discontinued for ventricular recovery in five patients, transition to another device in two patients, completion of EP procedure in two patients and death in one patient. Survival to hospital discharge was 80%. Adverse events occurred in 4 patients. There were two cases of hemolysis, one case of increasing aortic valve insufficiency with implant and one asymptomatic access site thrombus. There were no bleeding or thromboembolic events.ConclusionsImpella devices can provide temporary support for the systemic ventricle in SV patients as a bridge to recovery or additional device. Procedural survival and adverse event profiles are favorable. © 2017 Wiley Periodicals, Inc.
Spatial Distribution of the Vanadium Atomic Species in MoVTeO and MoVTeNbO Oxide Catalysts as Revealed by High‐Angle Annular Dark‐Field Scanning Transmission Electron Microscopy
Authors: Epicier Thierry , Aouine Mimoun , Nguyen Thi Thao , Millet Jean‐Marc M. 
Published: January 2017

AbstractHigh‐angle annular dark‐field scanning transmission electron microscopy (STEM–HAADF) was used to characterize a light‐alkane mild‐oxidation catalyst corresponding to two different MoVTe(Nb)O M1 phases. For that purpose a semiautomatic integration routine was developed, which allows the analysis of several hundred atomic columns with a normalization procedure to quantitatively determine the vanadium content of mixed (V, Mo) crystallographic sites with a low statistical variability. The obtained results were compared with data previously obtained on other M1 phases with different compositions. The comparison showed that the V distribution over the sites was not strongly influenced by the presence or absence of niobium, the method of synthesis used, and the nature of the Te or Sb cations in the hexagonal channels, but depended mainly on the total V content of the phases. Extrapolation to low V content enabled a discussion on the possible location of the vanadium active sites.
Physicochemical Processes Occurring inside Clusters Consisting of FCC Catalyst Particles
Authors: Shi Xiaogang , Wu Yingya , Wang Min , Lv Linying , Gao Jinsen , Lan Xingying 
Published: January 2017

AbstractThree‐dimensional computational fluid dynamics simulations were performed to study gas flow, heat transfer, and catalytic reactions of vacuum gas oil inside spherical and ellipsoidal clusters consisting of fluid catalytic cracking catalyst particles. Simulation results with respect to gas flow inside the cluster and convective heat transfer between the gas and catalyst particle agreed well with results from the literature. Simulation results indicated that the gas stayed longer and had a higher temperature inside the cluster than that in the main stream, which intensified secondary reactions of gasoline species in the gas. At a higher cluster porosity, it was predicted that the gas could flow through the cluster with lower resistance and that secondary reactions lessened.
Volumetric Mass Transfer Coefficient in Fermenters: Scale‐up Study in Viscous Liquids
Authors: Petříček Radim , Labík Libor , Moucha Tomáš , Rejl František Jonáš , Valenz Lukáš , Haidl Jan 
Published: January 2017

AbstractIn the design of mechanically agitated fermenters, the volumetric mass transfer coefficient kLa often becomes the key parameter. In case of viscous liquids, kLa prediction based on literature correlations suffers from a wide distribution. The aim is to provide reliable kLa correlations based on a large experimental data set obtained using the dynamic pressure method, the physical correctness of which was verified earlier. Multiple‐impeller fermenters of two scales were used. The impeller tip speed, rather than the power input, revealed to be the proper term for prediction of kLa. When the impeller power number is used, kLa values for various impeller types can be predicted by a common correlation which, based on a wide range of operational conditions, can be applied in the design.
Location and Network Planning for Modular Container Plants in the Process Industry
Authors: Clausen Uwe , Langkau Sven , Goedicke Ina , Lier Stefan 
Published: January 2017

AbstractThe application of mobile production units enables the production close to the customers or the raw materials source. The choice of location depends on the demand and requirements of the customers and their geographical distribution. Therefore, economic and qualitative evaluation criteria have to be considered. A method to develop a modular production network, validated in a case study, is presented in this paper.
Tracking Live‐Cell Response to Hexavalent Chromium Toxicity by using Scanning Electrochemical Microscopy
Authors: Henderson Jeffrey D. , Filice Fraser P. , Li Michelle S. M. , Ding Zhifeng 
Published: January 2017

AbstractThe effects of exposure to toxic heavy metals, such as chromium, are of interest in scientific research, owing to its association with oxidative stress, cytotoxicity, and carcinogenicity. This study aims to explore the effects of Cr (VI) on live cell responses. Herein, scanning electrochemical microscopy (SECM) is employed by using depth scan imaging and feedback mode to monitor the membrane permeability of single live human bladder cancer (T24) cells following 1 h incubations with Cr (VI) stimuli. By using membrane‐permeable and impermeable redox mediators, ferrocenemethanol and ferrocenecarboxylic acid, respectively, SECM depth scans yield both electrochemical and topographic information. This provides insights into the relative changes in membrane homeostasis with increased exposure to Cr (VI). Here, SECM has shown great power in determining membrane response to Cr (VI) exposure. Dependent on the level of exposure, transition between three distinct trends was observed. At low incubation concentrations of Cr (VI), the cell membrane permeability coefficients were relatively unaffected. With moderate increases in Cr (VI) concentrations, membrane permeability coefficients of the incubated cells were observed to decrease. Finally, with the higher incubation concentrations, membrane permeability coefficients were found to increase toward values similar to control cells. The Cr (VI) toxicity was further investigated by means of a MTT cell viability study, which exhibited a similar decreasing trend to the cell membrane permeability. These findings further demonstrate the strength of SECM as a bioanalytical technique for monitoring cellular homeostasis.
Synthesis of High‐Purity Imidazolium Tetrafluoroborates and Bis(oxalato)borates
Authors: Schmitz Paulo , Jakelski Rene , Jalkanen Kirsi , Winter Martin , Bieker Peter 
Published: January 2017

AbstractThe synthesis and purification of imidazolium‐based ionic liquids (ILs) with boron‐containing anions is reported. The scope was the optimization of the meta thesis reaction and on the purification of the synthesized ILs. It was possible to reduce the reaction and purification times, to avoid the use of acetonitrile as processing solvent, and to increase the yield compared to the known procedure for [BOB]− anion‐containing ILs. Furthermore, to the best of our knowledge the flashpoints of the ILs could be determined for the first time by the continuously closed‐cup flashpoint (CCCFP) method.
Halogen and Hydrogen Bonding between (N‐Halogeno)‐succinimides and Pyridine Derivatives in Solution, the Solid State and In Silico
Authors: Stilinović Vladimir , Horvat Gordan , Hrenar Tomica , Nemec Vinko , Cinčić Dominik 
Published: January 2017

AbstractA study of strong halogen bonding within three series of halogen‐bonded complexes, derived from seven para‐substituted pyridine derivatives and three N‐halosuccinimides (iodo, bromo and chloro), has been undertaken with the aid of single‐crystal diffraction, solution complexation and computational methods. The halogen bond was compared with the hydrogen bond in an equivalent series based on succinimide. The halogen‐bond energies are in the range −60 to −20 kJ mol−1 and change regularly with pyridine basicity and the Lewis acidity of the halogen. The halogen‐bond energies correlate linearly with the product of charges on the contact atoms, which indicates a predominantly electrostatic interaction. The binding enthalpies in solution are around 19 kJ mol−1 less negative due to solvation effects. The optimised geometries of the complexes in the gas phase are comparable to those of the solid‐state structures, and the effects of the supramolecular surroundings in the latter are discussed. The bond energies for the hydrogen‐bonded series are intermediate between the halogen‐bond energies of iodine and bromine, although there are specific differences in the geometries of the halogen‐ and hydrogen‐bonded complexes.
Tandem Oxidative C−H Amination and Iodization to Synthesize Difunctional Atropoisomeric P‐Stereogenic Phosphinamides
Authors: Ma Yan‐Na , Zhang Xi , Yang Shang‐dong 
Published: January 2017

AbstractAn efficient metal‐free tandem intramolecular oxidative C−H amination and iodization of phosphinamide was performed and a series of new phosphorus heterocyclic compounds was obtained. This method provides a concise and highly valuable pathway for the synthesis of difunctional atropoisomeric P‐stereogenic phosphinamides.
Conversion of ground tire rubber to lead ions adsorbents by chemical modification
Authors: Wang Shaobo , Liao Huiwei , Deng Qiulin , Guo Wenjie , Zeng Zhuo 
Published: January 2017

AbstractThermal‐chemical treatment of waste rubber tires as an adsorbent has attracted considerable attention in the last few years. However, the main drawback associated with such tire‐derived adsorbents is their pyrolysis process of preparation, which consumes more energy and does harm to the environment. In this work, modified ground tire rubber was prepared merely by chemical treatment and used for the removal of Pb2+ from aqueous solution. The surface chemical property of ground tire rubber was changed through the reaction with bromine, followed by a lysine reaction to develop the carboxylic and amino groups on the rubber. The modified ground tire rubber was characterized by FTIR, SEM, LDPSA, and X‐ray diffraction. Experimental parameters, such as pH, adsorbent dosage, and contact time on the removal of Pb2+ from aqueous solution were investigated. Under optimal conditions, the modified ground tire rubber presents an excellent removal efficiency of 92 % with an adsorbent dosage of 1.0 g/L. Additionally, the adsorption kinetic behaviour of the process was discussed and the pseudo‐second‐order model was found to fit well to the experimental data.
Hysterectomy‐corrected cervical cancer mortality rates reveal a larger racial disparity in the United States
Authors: Beavis Anna L. , Gravitt Patti E. , Rositch Anne F. 
Published: January 2017

BACKGROUNDThe objectives of this study were to determine the age‐standardized and age‐specific annual US cervical cancer mortality rates after correction for the prevalence of hysterectomy and to evaluate disparities by age and race.METHODSEstimates for deaths due to cervical cancer stratified by age, state, year, and race were derived from the National Center for Health Statistics county mortality data (2000‐2012). Equivalently stratified data on the prevalence of hysterectomy for women 20 years old or older from the Behavioral Risk Factor Surveillance System survey were used to remove women who were not at risk from the denominator. Age‐specific and age‐standardized mortality rates were computed, and trends in mortality rates were analyzed with Joinpoint regression.RESULTSAge‐standardized rates were higher for both races after correction. For black women, the corrected mortality rate was 10.1 per 100,000 (95% confidence interval [CI], 9.6‐10.6), whereas the uncorrected rate was 5.7 per 100,000 (95% CI, 5.5‐6.0). The corrected rate for white women was 4.7 per 100,000 (95% CI, 4.6‐4.8), whereas the uncorrected rate was 3.2 per 100,000 (95% CI, 3.1‐3.2). Without the correction, the disparity in mortality between races was underestimated by 44%. Black women who were 85 years old or older had the highest corrected rate: 37.2 deaths per 100,000. A trend analysis of corrected rates demonstrated that white women's rates decreased at 0.8% per year, whereas the annual decrease for black women was 3.6% (P < .05).CONCLUSIONSA correction for hysterectomy has revealed that cervical cancer mortality rates are underestimated, particularly in black women. The highest rates are seen in the oldest black women, and public health efforts should focus on appropriate screening and adequate treatment in this population. Cancer 2017;123:1044–50. © 2016 American Cancer Society.
One‐Step Simultaneous Exfoliation and Covalent Functionalization of MoS2 by Amino Acid Induced Solution Processes
Authors: Satheeshkumar Elumalai , Bandyopadhyay Arkamita , Sreedhara M. B. , Pati Swapan K. , Rao C. N. R. , Yoshimura Masahiro 
Published: January 2017

AbstractThe covalent functionalization of transition metal dichalcogenides (TMDs) has attracted significant interest because of their novel physicochemical properties for various applications. Herein, we report on amino acid (AA)‐induced solution‐processed simultaneous exfoliation and in situ covalent functionalization of exfoliated molybdenum disulfide (MoS2). Covalent functionalization of MoS2 with AAs was experimentally validated by various spectrochemical characterization and density functional theory calculations. We find that N terminal binding (NH2) of AAs with sulfur defects on exfoliated MoS2 is much more favorable than the C terminal binding (COOH). Notably, the MoS2 flakes have significantly improved biocompatibility with normal intestinal epithelial cell‐6. This exfoliation technique is presented here as general strategy; it is not limited to MoS2 and may apply to exfoliating other MX2 compounds of TMDs.
Effect of Noncovalent Interactions on Vibronic Transitions: An Experimental and Theoretical Study of the C2H⋅⋅⋅CO2 Complex
Authors: Ryazantsev Sergey V. , Tarroni Riccardo , Feldman Vladimir I. , Khriachtchev Leonid 
Published: January 2017

AbstractWe report on the experimental and theoretical infrared spectrum of the C2H⋅⋅⋅CO2 complex. This complex was prepared by UV photolysis of propiolic acid (HC3OOH) in argon and krypton matrices. The experimental bands of C2H in the C2H⋅⋅⋅CO2 complex are blue‐shifted from those of the C2H monomer. The calculations on the C2H⋅⋅⋅CO2 structures were performed at the RMP2/aug‐cc‐pVTZ level. The relative stability of the complex structures was evaluated by using the RCCSD(T)/aug‐cc‐pVQZ level. To simulate the spectrum of the C2H⋅⋅⋅CO2 complex, we developed the theoretical approach used earlier for the C2H monomer. Based on the calculations, the main experimental bands of the C2H⋅⋅⋅CO2 complex are assigned to the most stable parallel structure. Almost all the strong bands predicted by theory (with intensities >30 km mol−1) are observed in the experiment. To our knowledge, it is the first study of the effect of noncovalent interactions on vibronic transitions and the first report on an intermolecular complex of the C2H radical.
Recursive least square–based fast sparse multipath channel estimation
Authors: Chen Yu , Gui Guan 
Published: January 2017

SummaryIn the next‐generation wireless communication systems, the broadband signal transmission over wireless channel often incurs the frequency‐selective channel fading behavior and also results in the channel sparse structure, which is supported only by few large coefficients. For the stable wireless propagation to be ensured, linear adaptive channel estimation algorithms, eg, recursive least square and least mean square, have been developed. However, these traditional algorithms are unable to exploit the channel sparsity. Actually, channel estimation performance can be further improved by taking advantage of the sparsity. In this paper, 2 recursive least square–based fast adaptive sparse channel estimation algorithm is proposed by introducing sparse constraints, L1‐norm and L0‐norm, respectively. To improve the flexibility of the proposed algorithms, this paper introduces a regularization parameter selection method to adaptively exploit the channel sparsity. Finally, Monte Carlo–based computer simulations are conducted to validate the effectiveness of the proposed algorithms.
Uncertain future soil carbon dynamics under global change predicted by models constrained by total carbon measurements
Authors: Luo Zhongkui , Wang Enli , Sun Osbert J. 
Published: January 2017

AbstractPool‐based carbon (C) models are widely applied to predict soil C dynamics under global change and infer underlying mechanisms. However, it is unclear about the credibility of model‐predicted C pool size, decay rate (k), and/or microbial C use efficiency (e) as only data on bulked total C is usually available for model constraining. Using observing system simulation experiments (OSSE), we constrained a two‐pool model using simulated data sets of total soil C dynamics under topical hypotheses on responses of soil C dynamics to warming and elevated CO2 (i.e., global change scenarios). The results indicated that the model predicted great uncertainties in C pool size, k, and e under all global change scenarios, resulting in the difficulty to correctly infer the presupposed “real” values of those parameters that are used to generate the simulated total soil C for constraining the model. Furthermore, the model using the constrained parameters generated divergent future soil C dynamics. Compared with the predictions using the presupposed real parameters (i.e., the real future C dynamics), the percentage uncertainty in 100‐yr predictions using the constrained parameters was up to 45% depending on global change scenarios and data availability for model‐constraining. Such great uncertainty was mainly due to the high collinearity among the model parameters. Using pool‐based models, we argue that soil C pool size, k, and/or e and their responses to global change have to be estimated explicitly and empirically, rather than through model‐fitting, in order to accurately predict C dynamics and infer underlying mechanisms. The OSSE approach provides a powerful way to identify data requirement for the new generation of model development and test model performance.