bluuebunny/crossref_metadata_2025 huggingface dataset:
New DMSP database of precipitating auroral electrons and ions
Authors: Redmon Robert J. , Denig William F. , Kilcommons Liam M. , Knipp Delores J.
Published: April 2017

Since the mid‐1970s, the Defense Meteorological Satellite Program (DMSP) spacecraft have operated instruments for monitoring the space environment from low Earth orbit. As the program evolved, so have the measurement capabilities such that modern DMSP spacecraft include a comprehensive suite of instruments providing estimates of precipitating electron and ion fluxes, cold/bulk plasma composition and moments, the geomagnetic field, and optical emissions in the far and extreme ultraviolet. We describe the creation of a new public database of precipitating electrons and ions from the Special Sensor J (SSJ) instrument, complete with original counts, calibrated differential fluxes adjusted for penetrating radiation, estimates of the total kinetic energy flux and characteristic energy, uncertainty estimates, and accurate ephemerides. These are provided in a common and self‐describing format that covers 30+ years of DMSP spacecraft from F06 (launched in 1982) to F18 (launched in 2009). This new database is accessible at the National Centers for Environmental Information and the Coordinated Data Analysis Web. We describe how the new database is being applied to high‐latitude studies of the colocation of kinetic and electromagnetic energy inputs, ionospheric conductivity variability, field‐aligned currents, and auroral boundary identification. We anticipate that this new database will support a broad range of space science endeavors from single observatory studies to coordinated system science investigations.
Bayesian spectral analysis of chorus subelements from the Van Allen Probes
Authors: Crabtree Chris , Tejero Erik , Ganguli Gurudas , Hospodarsky George B. , Kletzing Craig A.
Published: April 2017

We develop a Bayesian spectral analysis technique that calculates the probability distribution functions of a superposition of wave modes each described by a linear growth rate, a frequency, and a chirp rate. The Bayesian framework has a number of advantages, including (1) reducing the parameter space by integrating over the amplitude and phase of the wave, (2) incorporating the data from each channel to determine the model parameters such as frequency which leads to high‐resolution results in frequency and time, (3) the ability to consider the superposition of waves where the wave parameters are closely spaced, (4) the ability to directly calculate the expectation value of wave parameters without resorting to ensemble averages, and (5) the ability to calculate error bars on model parameters. We examine one rising‐tone chorus element in detail from a disturbed time on 14 November 2012 using burst mode waveform data of the three components of the electric and magnetic field from the EMFISIS instrument on board NASA's Van Allen Probes. The results demonstrate that subelements are likely composed of almost linear waves that are nearly parallel propagating with continuously changing wave parameters such as frequency and wave vector. Between subelements the wave parameters of the dominant mode undergoes a discrete change in frequency and wave vector. Near the boundary of subelements multiple waves are observed such that the evolution of the waves is reminiscent of wave‐wave processes such as parametric decay or nonlinear induced scattering by particles. These nonlinear processes may affect the saturation of the whistler mode chorus instability.
Regional differences of the ionospheric response to the July 2012 geomagnetic storm
Authors: Kuai Jiawei , Liu Libo , Lei Jiuhou , Liu Jing , Zhao Biqiang , Chen Yiding , Le Huijun , Wang Yungang , Hu Lianhuan
Published: April 2017

The July 2012 geomagnetic storm is an extreme space weather event in solar cycle 24, which is characterized by a southward interplanetary geomagnetic field lasting for about 30 h below −10 nT. In this work, multiple instrumental observations, including electron density from ionosondes, total electron content (TEC) from Global Positioning System, Jason‐2, and Gravity Recovery and Climate Experiment, and the topside ion concentration observed by the Defense Meteorological Satellite Program spacecraft are used to comprehensively present the regional differences of the ionospheric response to this event. In the Asian‐Australian sector, an intensive negative storm is detected near longitude ~120°E on 16 July, and in the topside ionosphere the negative phase is mainly existed in the equatorial region. The topside and bottomside TEC contribute equally to the depletion in TEC, and the disturbed electric fields make a reasonable contribution. On 15 July, the positive storm effects are stronger in the Eastside than in the Westside. The topside TEC make a major contribution to the enhancement in TEC for the positive phases, showing the important role of the equatorward neutral winds. For the American sector, the equatorial ionization anomaly intensification is stronger in the Westside than in the Eastside and shows the strongest feature in the longitude ~110°W. The combined effects of the disturbed electric fields, composition disturbances, and neutral winds cause the complex storm time features. Both the topside ion concentrations and TEC reveal the remarkable hemispheric asymmetry, which is mainly resulted from the asymmetry in neutral winds and composition disturbances.
Viscous dissipation in a flow with power law, temperature‐dependent rheology: Application to channeled lava flows
Authors: Filippucci Marilena , Tallarico Andrea , Dragoni Michele
Published: April 2017

The cooling and the dynamics of a lava flowing down an inclined channel under the effect of the gravity force is studied through the finite volume method, taking into account the effect of viscous dissipation in the heat equation. The considered rheology is shear thinning and temperature dependent. The numerical solution is tested in order to verify the independence from the mesh. The dynamic and heat problems are addressed obtaining both the stationary and the transient solution. Results indicate that, considering viscous dissipation in the heat equation, a fluid with temperature‐dependent nonlinear viscosity is faster and hotter with respect to the case in which viscous dissipation is neglected. The most important effect of viscous dissipation is on the solid boundaries where the fluid warms up, and the use of a variable Reynolds number allowed us to conclude that areas in which the flow is in the laminar regime and areas in which the flow is in the turbulent regime can coexist inside the fluid. This behavior seems independent of the channel shape and can explain the observed warming back after the initial cooling in the lava flow lobes emplacement on Kilauea Volcano.
Mineralogical and transport controls on the evolution of porous media texture using direct numerical simulation
Authors: Molins Sergi , Trebotich David , Miller Gregory H. , Steefel Carl I.
Published: April 2017

The evolution of porous media due to mineral dissolution and precipitation can change the bulk properties of subsurface materials. The pore‐scale structure of the media, including its physical and mineralogical heterogeneity, exerts controls on porous media evolution via transport limitations to reactive surfaces and mineral accessibility. Here we explore how these controls affect the evolution of the texture in porous media at the pore scale. For this purpose, a pore‐scale flow and reactive transport model is developed that explicitly tracks mineral surfaces as they evolve using a direct numerical simulation approach. Simulations of dissolution in single‐mineral domains provide insights into the transport controls at the pore scale, while the simulation of a fracture surface composed of bands of faster‐dissolving calcite and slower‐dissolving dolomite provides insights into the mineralogical controls on evolution. Transport‐limited conditions at the grain‐pack scale may result in unstable evolution, a situation in which dissolution is focused in a fast‐flowing, fast‐dissolving path. Due to increasing velocities, the evolution in these regions is like that observed under conditions closer to strict surface control at the pore scale. That is, grains evolve to have oblong shapes with their long dimensions aligning with the local flow directions. Another example of an evolving reactive transport regime that affects local rates is seen in the evolution of the fracture surface. As calcite dissolves, the diffusive length between the fracture flow path and the receding calcite surfaces increases. Thus, the calcite dissolution reaction becomes increasingly limited by diffusion.
A Cross‐sectional population‐based investigation into behavioral change in amyotrophic lateral sclerosis: subphenotypes, staging, cognitive predictors, and survival
Authors: Burke Tom , Pinto‐Grau Marta , Lonergan Katie , Bede Peter , O'Sullivan Meabhdh , Heverin Mark , Vajda Alice , McLaughlin Russell L. , Pender Niall , Hardiman Orla
Published: April 2017

Objective

Amyotrophic Lateral Sclerosis (ALS) is a clinically heterogeneous neurodegenerative disorder associated with cognitive and behavioral impairment. The primary aim of this study was to identify behavioral subphenotypes in ALS using a custom designed behavioral assessment tool (Beaumont Behavioural Inventory, BBI). Secondary aims were to (1) investigate the predictive nature of cognitive assessment on behavioral change, (2) report the behavioral profile associated with the C9orf72 expansion, (3) categorize behavioral change through disease staging, and (4) to investigate the relationship between cross‐sectional behavioral classification and survival.

Methods

A cross‐sectional population‐based research design was applied to examine behavioral data from ALS patients (n = 317) and healthy controls (n = 66). Patients were screened for the C9orf72 repeat expansion. A subcohort of ALS patients completed an extensive cognitive assessment battery (n = 65), to investigate predictors of behavior change. Principal component analysis (PCA) determined factors associated with altered behavior. Survival data were extracted from the Irish ALS register.

Results

No behavioral changes were reported in 180 patients (57%); 95 patients had mild‐moderate behavioral change (30%); 42 patients met the cut‐off for Clinically Severe Behavioral Change (13%), suggestive of a bvFTD diagnosis. The most frequently endorsed behaviors in ALS were reduced concern for hygiene (36.8%), irritability (36.2%), new unusual habits (33.4%), and increased apathy (31.1%). Five independent factors were identified through factor analysis. Social cognitive performance was predictive of behavior change (P = 0.031), yielding an R2 = 0.188. Behavioral categorization (mild/moderate/severe) at the time of assessment was not associated with survival (P = 0.198).

Interpretation

These data imply the presence of distinct subphenotypes of behavioral change in ALS, which most likely reflect subcategories of extramotor network disruption.
Hierarchically Targeted and Penetrated Delivery of Drugs to Tumors by Size‐Changeable Graphene Quantum Dot Nanoaircrafts for Photolytic Therapy
Authors: Su Yu‐Lin , Yu Ting‐Wei , Chiang Wen‐Hsuan , Chiu Hsin‐Cheng , Chang Chun‐Hsiang , Chiang Chi‐Shiun , Hu Shang‐Hsiu
Published: April 2017

Theranostic nanohybrids are promising for effective delivery of therapeutic drug or energy and for imaging‐guided therapy of tumors, which is demanded in personalized medicine. Here, a size‐changeable graphene quantum dot (GQD) nanoaircraft (SCNA) that serves as a hierarchical tumor‐targeting agent with high cargo payload is developed to penetrate and deliver anticancer drug into deep tumors. The nanoaircraft is composed of ultrasmall GQDs (less than 5 nm) functionalized with a pH‐sensitive polymer that demonstrates an aggregation transition at weak acidity of tumor environment but is stable at physiological pH with stealth function. A size conversion of the SCNA at the tumor site is further actuated by near‐infrared irradiation, which disassembles 150 nm of SCNA into 5 nm of doxorubicin (DOX)/GQD like a bomb‐loaded jet, facilitating the penetration into the deep tumor tissue. At the tumor, the penetrated DOX/GQD can infect neighboring cancer cells for repeated cell killing. Such a SCNA integrated with combinational therapy successfully suppresses xenograft tumors in 18 d without distal harm. The sophisticated strategy displays the hierarchically targeted and penetrated delivery of drugs and energy to deep tumor and shows potential for use in other tumor therapy.
Highly Hydrophobic ZIF‐8/Carbon Nitride Foam with Hierarchical Porosity for Oil Capture and Chemical Fixation of CO2
Authors: Kim Daeok , Kim Dae Woo , Buyukcakir Onur , Kim Min‐Kyeong , Polychronopoulou Kyriaki , Coskun Ali
Published: April 2017

The introduction of hierarchical porosity into metal‐organic frameworks (MOFs) has been of considerable interest in gas separation and heterogeneous catalysis due to the efficient mass transfer kinetics through meso/macropores. Here, a facile, scalable approach is reported for the preparation of carbon nitride (CN) foams as structural templates with micrometer‐sized pores and high nitrogen content of 25.6 wt% by the fast carbonization of low‐cost melamine foam. The nitrogen functionalities of CN foam facilitate chemical anchoring and growth of ZIF‐8 (zeolitic imidazolate frameworks) crystals, which leads to the development of hierarchical porosity. The growth of ZIF‐8 crystals also renders CN foam, which is hydrophilic in nature, highly hydrophobic exhibiting 135° of water contact angle due to the enhanced surface roughness, thus creating a natural shield for the MOF crystals against water. The introduction of ZIF‐8 crystals onto the CN foam enables selective absorption of oils up to 58 wt% from water/oil mixtures and also facilitates the highly efficient conversion of CO2 to chloropropene carbonate in a quantitative yield with excellent product selectivity. Importantly, this present approach could be extended to the vast number of MOF structures, including the ones suffering from water instability, for the preparation of highly functional materials for various applications.
0D–2D Quantum Dot: Metal Dichalcogenide Nanocomposite Photocatalyst Achieves Efficient Hydrogen Generation
Authors: Liu Xiao‐Yuan , Chen Hao , Wang Ruili , Shang Yuequn , Zhang Qiong , Li Wei , Zhang Guozhen , Su Juan , Dinh Cao Thang , de Arquer F. Pelayo García , Li Jie , Jiang Jun , Mi Qixi , Si Rui , Li Xiaopeng , Sun Yuhan , Long Yi‐Tao , Tian He , Sargent Edward H. , Ning Zhijun
Published: April 2017

Hydrogen generation via photocatalysis‐driven water splitting provides a convenient approach to turn solar energy into chemical fuel. The development of photocatalysis system that can effectively harvest visible light for hydrogen generation is an essential task in order to utilize this technology. Herein, a kind of cadmium free Zn–Ag–In–S (ZAIS) colloidal quantum dots (CQDs) that shows remarkably photocatalytic efficiency in the visible region is developed. More importantly, a nanocomposite based on the combination of 0D ZAIS CQDs and 2D MoS2 nanosheet is developed. This can leverage the strong light harvesting capability of CQDs and catalytic performance of MoS2 simultaneously. As a result, an excellent external quantum efficiency of 40.8% at 400 nm is achieved for CQD‐based hydrogen generation catalyst. This work presents a new platform for the development of high‐efficiency photocatalyst based on 0D–2D nanocomposite.
Lattice Dislocations Enhancing Thermoelectric PbTe in Addition to Band Convergence
Authors: Chen Zhiwei , Jian Zhengzhong , Li Wen , Chang Yunjie , Ge Binghui , Hanus Riley , Yang Jiong , Chen Yue , Huang Mingxin , Snyder Gerald Jeffrey , Pei Yanzhong
Published: April 2017

Phonon scattering by nanostructures and point defects has become the primary strategy for minimizing the lattice thermal conductivity (κL) in thermoelectric materials. However, these scatterers are only effective at the extremes of the phonon spectrum. Recently, it has been demonstrated that dislocations are effective at scattering the remaining mid‐frequency phonons as well. In this work, by varying the concentration of Na in Pb0.97Eu0.03Te, it has been determined that the dominant microstructural features are point defects, lattice dislocations, and nanostructure interfaces. This study reveals that dense lattice dislocations (≈4 × 1012 cm−2) are particularly effective at reducing κL. When the dislocation concentration is maximized, one of the lowest κL values reported for PbTe is achieved. Furthermore, due to the band convergence of the alloyed 3% mol. EuTe the electronic performance is enhanced, and a high thermoelectric figure of merit, zT, of ≈2.2 is achieved. This work not only demonstrates the effectiveness of dense lattice dislocations as a means of lowering κL, but also the importance of engineering both thermal and electronic transport simultaneously when designing high‐performance thermoelectrics.
Gold(I)‐Catalyzed Enantioselective Synthesis of Tetrahydrocarbazoles through Dearomative [4+2] Cycloadditions of 3/2‐Substituted 2/3‐Vinylindoles
Authors: Pirovano Valentina , Borri Micol , Abbiati Giorgio , Rizzato Silvia , Rossi Elisabetta
Published: April 2017

The gold‐catalyzed synthesis of tetrahydrocarbazoles through dearomative [4+2] cycloaddition reactions of 3/2‐substituted 2/3‐vinylindoles with allenamides is reported. In particular, we optimized the enantioselective variant of these cycloadditions. Using allenamides as dienophiles 3‐substituted 2‐vinylindoles gave the corresponding carbazoles with high chemo‐, regio‐ and enantioselectivity. Good results were obtained also with 2‐methyl 3‐vinylindoles even if mixtures of (Z) and (E) isomers were isolated in high er and in excellent overall yields.

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Iron oxide nanoparticles decorated oleic acid for high colloidal stability
Authors: Lai Chin Wei , Low Foo Wah , Tai Mun Foong , Abdul Hamid Sharifah Bee
Published: April 2017

In the present study, oleic acid (OA)‐decorated magnetite nanoparticles (MNPs) were synthesized via in situ co‐precipitation method using ammonium hydroxide as a precipitating agent. This study aims to determine the optimum loading amount of OA for improving the MNPs colloidal stability. Based on our results obtained, it was found that the zeta potential values of MNPs increased from −29.8 to −58.1 mV after modification of MNPs with 1.2 wt.% of OA. Indeed, results obtained clearly to show that a maximum colloidal stability of MNPs in a basic medium could be significantly improved. As a result, this resultant colloidal suspension performance was approximately 7 times higher (21 days‐ high colloidal stability against precipitation and agglomeration) than that of the undecorated MNPs sample (3 days). Based on vibrating sample magnetometer (VSM) analysis, the resultant OA‐decorated MNPs exhibited superparamagnetic behavior with slightly lower saturation magnetization (51–69 emu/g) than that of undecorated MNPs sample (80 emu/g) at room temperature. This behavior was attributed to the sufficient carboxylate ions from the outer layer of the bilayer of OA‐decorated MNPs, which promoted the high colloidal stability performance.
WAGR syndrome and congenital hypothyroidism in a child with a Mosaic 11p13 deletion
Authors: Huynh Minh Tuan , Boudry‐Labis Elise , Duban Bénédicte , Andrieux Joris , Tran Cong Toai , Tampere Heidi , Ceraso Delphine , Manouvrier Sylvie , Tachdjian Gérard , Roche‐Lestienne Catherine , Vincent‐Delorme Catherine
Published: April 2017

Wilm's tumor, aniridia, genitourinary anomalies, and mental retardation (WAGR) syndrome, a rare genetic disorder, is caused by the loss of 11p13 region including PAX6 and WT1. We report novel findings in a 28‐month‐old boy with aniridia, Wilm's tumor, congenital hypothyroidism, and sublingual thyroid ectopia. He was found to have a mosaic 5.28 Mb interstitial deletion of chromosome 11p13 deleting PAX6 and WT1. In order to clarify the mechanism underlying his thyroid dysgenesis, sequence analysis of candidate thyroid developmental genes was performed. We identified a FOXE1: c.532_537delGCCGCC p.(Ala178_Ala179del) variant that predisposes to thyroid ectopia. Taken together, this is the first report of mosaic 11p13 deletion in association with thyroid dysgenesis. We also propose a model of complex interactions of different genetic variants for this particular phenotype in the present patient.
Optimierte Bindungsdauer am Zielenzym: Typ‐I‐Inhibitoren der p38α‐MAP‐Kinase mit verbesserter Bindungskinetik durch direkte Interaktion mit der R‐Spine
Authors: Wentsch Heike K. , Walter Niklas M. , Bührmann Mike , Mayer‐Wrangowski Svenja , Rauh Daniel , Zaman Guido J. R. , Willemsen‐Seegers Nicole , Buijsman Rogier C. , Henning Melanie , Dauch Daniel , Zender Lars , Laufer Stefan
Published: April 2017

Vor kurzem wurde mit Skepinone‐L ein p38α‐MAP‐Kinase‐Inhibitor mit hoher Potenz und ausgezeichneter Selektivität in vitro und in vivo beschrieben. Der Bindemodus dieser Substanzklasse entspricht allerdings dem eines ATP‐kompetitiven Typ‐I‐Inhibitors mit kurzer Verweildauer am Enzym. Nun wurde Skepinone‐L zu den ersten Typ‐I
‐Inhibitoren der p38α‐MAP‐Kinase weiterentwickelt. Typ‐I
‐Inhibitoren stören den Aufbau der R‐Spine, induzieren einen Glycin‐Flip und besetzen beide hydrophobe Bindetaschen, die hydrophobe Region I und II. Dieses Konzept führte zu Inhibitoren mit verlängerter Verweildauer am Enzym, die sowohl die aktive als auch die inaktive Kinase binden. Des Weiteren kennzeichnet sie eine herausragende Selektivität gegenüber anderen Kinasen sowie eine ausgezeichnete Wirkung am isolierten Enzym. Darüber hinaus reicht ihre Hemmwirkung in einem humanen Vollblut‐Assay bis tief in den nanomolaren Bereich. Dieser neue Bindemodus konnte röntgenkristallographisch belegt werden.
Symmetry Breaking in Pyrrolo[3,2‐b]pyrroles: Synthesis, Solvatofluorochromism and Two‐photon Absorption
Authors: Łukasiewicz Łukasz G. , Ryu Hye Gun , Mikhaylov Alexander , Azarias Cloé , Banasiewicz Marzena , Kozankiewicz Bolesław , Ahn Kyo Han , Jacquemin Denis , Rebane Aleksander , Gryko Daniel T.
Published: April 2017

Five centrosymmetric and one dipolar pyrrolo[3,2‐b]pyrroles, possessing either two or one strongly electron‐withdrawing nitro group have been synthesized in a straightforward manner from simple building blocks. For the symmetric compounds, the nitroaryl groups induced spontaneous breaking of inversion symmetry in the excited state, thereby leading to large solvatofluorochromism. To study the origin of this effect, the series employed peripheral structural motifs that control the degree of conjugation via altering of dihedral angle between the 4‐nitrophenyl moiety and the electron‐rich core. We observed that for compounds with a larger dihedral angle, the fluorescence quantum yield decreased quickly when exposed to even moderately polar solvents. Reducing the dihedral angle (i.e., placing the nitrobenzene moiety in the same plane as the rest of the molecule) moderated the dependence on solvent polarity so that the dye exhibited significant emission, even in THF. To investigate at what stage the symmetry breaking occurs, we measured two‐photon absorption (2PA) spectra and 2PA cross‐sections (σ2PA) for all six compounds. The 2PA transition profile of the dipolar pyrrolo[3,2‐b]pyrrole, followed the corresponding one‐photon absorption (1PA) spectrum, which provided an estimate of the change of the permanent electric dipole upon transition, ≈18 D. The nominally symmetric compounds displayed an allowed 2PA transition in the wavelength range of 700–900 nm. The expansion via a triple bond resulted in the largest peak value, σ2PA=770 GM, whereas altering the dihedral angle had no effect other than reducing the peak value two‐ or even three‐fold. In the S0→S1 transition region, the symmetric structures also showed a partial overlap between 2PA and 1PA transitions in the long‐wavelength wing of the band, from which a tentative, relatively small dipole moment change, 2–7 D, was deduced, thus suggesting that some small symmetry breaking may be possible in the ground state, even before major symmetry breaking occurs in the excited state.
Evaluation of a transportation system employing autonomous vehicles
Authors: Lam Stanley , Taghia Javad , Katupitiya Jay
Published: April 2017

The problem of studying public transportation systems with autonomous vehicles is challenging because of behavioral differences that make existing models poorly fit and the technical difficulties involved in studying large autonomous systems operating on a grand scale. In this paper, we propose the following: (i) an autonomous transportation network setting; (ii) a method for modeling autonomous vehicles in simulation; and (iii) a high‐performance simulation platform that allows analysis and visualization of transportation technologies. Results from microsimulation confirm theoretical benefits and improvements from employing autonomous systems in an example setting and highlight the platform's general ability to allow researchers to implement novel transportation systems and study the cost benefit variations occurring between them. Copyright © 2017 John Wiley & Sons, Ltd.
Continuous desalting of refolded protein solution improves capturing in ion exchange chromatography: A seamless process
Authors: Walch Nicole , Jungbauer Alois
Published: April 2017

Truly continuous biomanufacturing processes enable an uninterrupted feed stream throughout the whole production without the need for holding tanks. We have utilized microporous anion and cation exchangers into which only salts, but not proteins, can penetrate into the pores for desalting of protein solutions, while diafiltration or dilution is usually employed for feed adjustments. Anion exchange and cation exchange chromatography columns were connected in series to remove both anions and cations. To increase operation performance, a continuous process was developed comprised of four columns. Continuous mode was achieved by staggered cycle operation, where one set of columns, consisting of one anion exchange and one cation exchange column, was loaded during the regeneration of the second set. Refolding, desalting and subsequent ion exchange capturing with a scFv as the model protein was demonstrated. The refolding solution was successfully desalted resulting in a consistent conductivity below 0.5 mS/cm from initial values of 10 to 11 mS/cm. With continuous operation process time could be reduced by 39% while productivity was increased to 163% compared to batch operation. Desalting of the protein solution resulted in up to 7‐fold higher binding capacities in the subsequent ion exchange capture step with conventional protein binding resins.
Rapid in vitro screening for the location‐dependent effects of unnatural amino acids on protein expression and activity
Authors: Schinn Song‐Min , Bradley William , Groesbeck Ashtyn , Wu Jeffrey C. , Broadbent Andrew , Bundy Bradley C.
Published: April 2017

The incorporation of unnatural amino acids (uAA) can introduce novel functional groups into proteins site‐specifically, with important applications in basic sciences and protein engineering. However, uAA incorporation can impact protein expression and functional activity depending on its location within the protein—a process that is not yet completely understood and difficult to predict. Therefore, practical applications often necessitate a time‐consuming optimization of uAA location by individual gene cloning, expressions, purification, and evaluations for each location tested. To address this limitation, we introduce a streamlined and versatile in vitro system to rapidly express and screen uAA‐containing proteins without cumbersome cell culturing or purification procedures. We utilized this technology to simultaneously screen 24 different t4‐lysozyme mutants with different uAA incorporation sites in a matter of hours, compared to weeks‐long workflow of conventional methods. Screening data offered a mechanistic explanation to some effects of uAA incorporation on expression and activity. Despite these insights, rational prediction of such effects remained challenging, further confirming the value of a rapid screening approach. Biotechnol. Bioeng. 2017;114: 2412–2417. © 2017 Wiley Periodicals, Inc.
Transcatheter versus surgical aortic valve replacement in intermediate‐risk patients: Evidence from a meta‐analysis
Authors: Sardar Partha , Kundu Amartya , Chatterjee Saurav , Feldman Dmitriy N. , Owan Theophilus , Kakouros Nikolaos , Nairooz Ramez , Pape Linda A. , Feldman Ted , Dawn Abbott J. , Elmariah Sammy
Published: April 2017

Objectives

We performed a meta‐analysis to evaluate the efficacy and safety of transcatheter aortic valve replacement (TAVR) in comparison to surgical aortic valve replacement (SAVR) in intermediate‐risk patients.

Background

TAVR is an established treatment option in high‐risk patients with severe aortic valve stenosis (AS). There are fewer data regarding efficacy of TAVR in intermediate‐risk patients.

Methods

Databases were searched through April 30, 2016 for studies that compared TAVR with SAVR for the treatment of intermediate‐risk patients with severe AS. We calculated summary risk ratios (RRs) and 95% confidence intervals (CIs) with the random‐effects model.

Results

The analysis included 4,601 patients from 7 studies (2 randomized and 5 observational). There was no significant difference in all‐cause mortality between the two groups after mean follow‐up of 1.15 years [14.7% with TAVR vs 15.4% with SAVR; RR 0.93; 95% CI 0.77–1.12]. TAVR resulted in lower rates of acute kidney injury [number needed to treat (NNT) = 26], major bleeding (NNT = 4), and atrial‐fibrillation (NNT = 6), but higher rates of major vascular complications [number needed to harm (NNH)= 18], and moderate/severe aortic regurgitation (NNH = 13). The rate of permanent‐pacemaker implantation was significantly higher with TAVR in observational studies (RR 2.31; 95% CI 1.22–2.81), but not in RCTs (RR 1.21; 95% CI 0.93–1.56). No significant difference in the rate of stroke or myocardial infarction was observed.

Conclusions

Our analysis of mid‐term results showed that TAVR has similar clinical efficacy to SAVR in intermediate‐risk patients with severe AS, and can be a suitable alternative to surgical valve replacement. © 2017 Wiley Periodicals, Inc.
Intracranial hemorrhage in a patient with sub‐massive pulmonary embolism treated with EkoSonic endovascular system directed thrombolysis
Authors: Ganatra Sarju , Majithia Arjun , Yeh Yun‐Ting Eric , Levy Michael S.
Published: April 2017

Ultrasound‐assisted catheter‐directed thrombolysis therapy has emerged more recently as a management strategy for patients with intermediate risk pulmonary embolism and has shown promising results in clinical trials by early reversal of right ventricle dilation, reduced pulmonary hypertension, and decreased anatomic thrombus burden. This therapeutic strategy requires a small fraction of the systemic fibrinolytic dose and is therefore associated with a reduced bleeding risk. Although intracranial hemorrhage has not been reported in clinical trials, it is a possible complication. Here we report the first case of intracranial hemorrhage related to the use of EkoSonic™ Endovascular System directed thrombolysis in a patient with large bilateral pulmonary embolism without any identifiable bleeding risks. © 2017 Wiley Periodicals, Inc.
Minimization of door‐to‐balloon time for ST‐elevation acute myocardial infarction: a case report
Authors: Akashi Naoyuki , Sakakura Kenichi , Yamamoto Kei , Taniguchi Yousuke , Wada Hiroshi , Momomura Shin‐ichi , Fujita Hideo
Published: April 2017

Key Clinical Message

It is of utmost importance to minimize the door‐to‐balloon time for the initial treatment of ST‐elevation acute myocardial infarction. In this case report, we made all kinds of efforts to minimize procedures in the emergency department (ED minimization) as well as in the catheter laboratory without sacrificing safety.
Recyclable Acid–Base Bifunctional Core–Shell–Shell Nanosphere Catalyzed Synthesis of 5‐Aryl‐1H‐1,2,3‐triazoles through the “One‐Pot” Cyclization of Aldehydes, Nitromethane, and Sodium Azide
Authors: Liu Lei , Ai Yongjian , Li Dong , Qi Li , Zhou Junjie , Tang Zhike , Shao Zixing , Liang Qionglin , Sun Hong‐Bin
Published: April 2017

A magnetically separable core–shell–shell nanosphere, Fe3O4@nSiO2‐SO3H@MS‐NHCOCH3 (n=nonporous, MS=microporous SiO2), was fabricated as an acid–base collaborative catalyst for the three‐component cyclization of aromatic aldehydes, nitroalkane, and sodium azide to afford 1H‐1,2,3‐triazoles. The bifunctional heterogeneous catalyst showed high activity for this transformation and good chemoselectivity, and toxic HN3 was not released during the course of the reaction. A variety of aldehydes were transformed into the corresponding 5‐aryl‐1H‐1,2,3‐triazoles in up to 98 % yield. Furthermore, the catalyst could be recovered by using an external magnetic field and reused many times without any loss in activity. In contrast, a homogeneous catalyst system comprising ammonium acetate/acetic acid also worked in this three‐component cyclization to afford 1H‐1,2,3‐triazoles.
Catalytic Au Wool‐Ball‐Shaped Nanostructures
Authors: Yin Xiuxiu , Teradal Nagappa L. , Morag Ahiud , Jelinek Raz
Published: April 2017

Gold nanoparticles shaped like wool balls were synthesized through the simple, spontaneous crystallization/reduction of gold thiocyanate [Au(SCN)4−] in water, without co‐addition of nucleating seeds, templating compounds, or reducing agents. The Au nanowool balls were highly uniform in size and displayed a remarkable nanoribbon surface morphology. Size and structural modulation of the particles were accomplished through the tuning of the concentration of the gold complex, as well as upon adding small quantities of organic solvents. The unique corrugated morphology and high surface area of the Au nanowool balls enabled their use as effective catalytic substrates for methanol oxidation and nitrophenol reduction.
The O‐PLS methodology for orthogonal signal correction—is it correcting or confusing?
Authors: Indahl Ulf G.
Published: April 2017

The separation of predictive and nonpredictive (or orthogonal) information in linear regression problems is considered to be an important issue in chemometrics. Approaches including net analyte preprocessing methods and various orthogonal signal correction (OSC) methods have been studied in a considerable number of publications. In the present paper, we focus on the simplest single response versions of some of the early OSC approaches including Fearns OSC, the orthogonal projections to latent structures, the target projection (TP), and the projections to latent structures (PLS) postprocessing by similarity transformation. These methods are claimed to yield improved model building and interpretation alternatives compared with ordinary PLS, by filtering “off” the response‐orthogonal parts of the samples in a dataset. We point out at some fundamental misconceptions that were made in the justification of the PLS‐related OSC algorithms and explain the key properties of the resulting modelling.
Systematic examination of the incorporation of class relationships via multilabel, multiclass, hierarchical classification
Authors: Daisey Katie , Brown Steven D.
Published: April 2017

Difficulties in multiclass classification problems often arise as a result of the transformation to a series of one‐class problems, where each class is determined without respect to the results from the other classes. Existing relationships between the classes themselves, rather than the individual samples in each class, are ignored, and the information is not incorporated into the classification model. Alternatively, classifying multiclass samples via a multilabel, hierarchical classification method can incorporate this information through alternative means of sample selection and comparison. In this paper, the possible methods are systematically examined and the results ranked in terms of two metrics, accuracy and F1 measure. This method constructed several models that outperformed models constructed by traditional classification methods, showing that incorporating the additional information available in class relationships offers an advantage in performance over traditional “flat” classification.
Nearest neighbor difference rule–based kernel principal component analysis for fault detection in semiconductor manufacturing processes
Authors: Zhang Cheng , Gao Xianwen , Xu Tao , Li Yuan
Published: April 2017

In semiconductor manufacturing processes, effective fault detection techniques are needed to reduce scrap, increase equipment uptime, and reduce the use of test wafers. To this end, multivariate statistical fault detection methods, such as kernel principal component analysis (KPCA) and partial least squares, have drawn increasing interest in the semiconductor manufacturing industry. The KPCA has emerged as an effective method to tackle the problem of nonlinear data. However, the unique characteristics of the semiconductor processes, such as multimode batch trajectories due to product mix and process steps with variable durations, have posed some difficulties to KPCA. So as to enhance the detectability of KPCA, a nearest neighbor difference–based KPCA (NND‐KPCA) is proposed in this paper. The basic idea of the proposed method is first adopting the NND rule to eliminate the multimode structure and guarantee process variables to follow multivariate Gaussian distribution; next, the conventional KPCA monitoring statistic is applied to detect system state in the NND space. The NND‐KPCA does not require process knowledge and multimode modeling; it requires only a single model for multimode process monitoring. The efficiency of the proposed monitoring scheme is implemented in a simulated multimode case and in the semiconductor manufacturing processes. The experimental results indicate that the proposed method outperforms the traditional KPCA monitoring schemes.
Chemometrics‐based identification, characterization, and modeling of the intermolecular interaction between human osteosarcoma SH3 domain and its peptide ligands
Authors: Han Shijie , Liu Qian , Dong Jun , Yuan Zenong
Published: April 2017

Human osteosarcoma is the most common type of bone tumor in children and teens that exhibits binding capability for a wide spectrum of proline‐rich proteins via dophilin osteoclast–stimulating factor SH3 domain. Here, we described a chemometrics‐based approach to modeling and prediction of osteosarcoma‐binding partners. A statistical regression strategy was proposed to correlate between the structural information and binding affinity of SH3‐ligand association. The strategy was trained and validated using a set of SH3‐binding peptides. It is shown that different residues of peptide ligands contribute independently to the stability and specificity of domain‐peptide interaction, where the core motif PxxP is necessary but not sufficient for peptide binding to SH3 domain, and many other factors as well as amino acid types may also play a marginal role in the binding. The sequence pattern and residue distribution are crucial for the high affinity and selectivity in domain‐peptide recognition. Subsequently, the model was employed to perform virtual high‐throughput screening against the gene expression profile of osteosarcoma. Consequently, a variety of PxxP‐containing sequences were identified as osteoclast‐stimulating factor SH3‐binding candidates that might be the potential hubs of osteosarcoma signaling network.
Similar offspring voting genetic algorithm for spectral variable selection
Authors: Zheng Wenbin , Fu Xiaping , Ying Yibin
Published: April 2017

This paper proposes a novel spectral variable selection approach named similar offspring voting genetic algorithm (sovGA). Unlike the traditional voting method (here called voting genetic algorithm) that attempts to overcome the stochastic risk of a genetic algorithm but may damage its optimal variable combination, sovGA aims to achieve a trade‐off between prediction precision and reliability of models. Genetic algorithm was repeated many times, and some effective similar offspring were obtained by a proposed algorithm; then, the spectral variables were selected by a voting mechanism. Two calibration methods, partial least square regression and multiple linear regression, were constructed to evaluate performance. The experimental results show that sovGA outperformed genetic algorithm, voting genetic algorithm, and the full spectrum situation in most cases.
On the Effect of Native SiO2 on Si over the SPR‐mediated Photocatalytic Activities of Au and Ag Nanoparticles
Authors: Wang Jiale , de Freitas Isabel C. , Alves Tiago V. , Ando Romulo A. , Fang Zebo , Camargo Pedro H. C.
Published: April 2017

In hybrid materials containing plasmonic nanoparticles such as Au and Ag, charge‐transfer processes from and to Au or Ag can affect both activities and selectivity in plasmonic catalysis. Inspired by the widespread utilization of commercial Si wafers in surface‐enhanced Raman spectroscopy (SERS) studies, we investigated herein the effect of the native SiO2 layer on Si wafers over the surface plasmon resonance (SPR)‐mediated activities of the Au and Ag nanoparticles (NPs). We prepared SERS‐active plasmonic comprised of Au and Ag NPs deposited onto a Si wafer. Here, two kinds of Si wafers were employed: Si with a native oxide surface layer (Si/SiO2) and Si without a native oxide surface layer (Si). This led to Si/SiO2/Au, Si/SiO2/Ag, Si/Au, and Si/Ag NPs. The SPR‐mediated oxidation of p‐aminothiophenol (PATP) to p,p′‐dimercaptoazobenzene (DMAB) was employed as a model transformation. By comparing the performances and band structures for the Si/Au and Si/Ag relative to Si/SiO2/Au and Si/SiO2/Ag NPs, it was found that the presence of a SiO2 layer was crucial to enable higher SPR‐mediated PATP to DMAB conversions. The SiO2 layer acts to prevent the charge transfer of SPR‐excited hot electrons from Au or Ag nanoparticles to the Si substrate. This enabled SPR‐excited hot electrons to be transferred to adsorbed O2 molecules, which then participate in the selective oxidation of PATP to DMAB. In the absence of a SiO2 layer, SPR‐excited hot electrons are preferentially transferred to Si instead of adsorbed O2 molecules, leading to much lower PATP oxidation.
Ultrasmall Platinum Stabilized on Triphenylphosphine‐Modified Silica for Chemoselective Hydrogenation
Authors: Jayakumar Sanjeevi , Modak Arindam , Guo Miao , Li He , Hu Xiangping , Yang Qihua
Published: April 2017

Chemoselective hydrogenation of substrates with more than one functional group that could be hydrogenated is quite challenging and is of fundamental importance. Here, the enhanced chemoselectivity of ultrasmall (<1 nm) platinum nanoparticles (NPs) stabilized on silica modified with triphenylphosphine (PSiO2) in hydrogenation reactions is reported. Platinum NPs on PSiO2 exhibit much higher selectivity than those on SiO2 in the hydrogenation of acetophenone to 1‐phenylethanol (99.9 versus 36 %) and hydrogenation of phenylacetylene to styrene (85 versus 52 %). The results of NMR spectroscopy, X‐ray photoelectron spectroscopy, and in situ CO adsorption FTIR spectroscopy indicate the existence of strong interactions between triphenylphosphine and Pt NPs. Consequently, Pt NPs on PSiO2 have smaller particle sizes and more positive Pt 4 f binding energy than those of Pt/SiO2; these are the main contributors to the superior chemoselectivity of Pt NPs. The organically modified silica could act as an efficient solid ligand for tuning the catalytic performance of metal NPs.
pH‐Responsive Aminoproline‐Containing Collagen Triple Helices
Authors: Egli Jasmine , Siebler Christiane , Maryasin Boris , Erdmann Roman S. , Bergande Cedric , Ochsenfeld Christian , Wennemers Helma
Published: April 2017

(4S)‐ and (4R)‐configured aminoproline (Amp) residues were used as pH‐responsive probes to tune the thermal stability of collagen triple helices in acidic and basic environments. The different steric and stereoelectronic properties of amino versus ammonium groups lead to a switch of the ring pucker of Amp upon changing the pH. The choice of the position of Amp within collagen model peptides (CMPs) as well as the absolute configuration at C(4) of the pH‐responsive probe allows for tuning of the stability of Amp‐containing collagen triple helices over a broad range. Comparative quantum chemical calculations on the steric and stereoelectronic effects of amino and ammonium groups versus fluorine, hydroxy, chlorine, and methyl substituents support the experimental findings. The research also shows that substitution of the naturally occurring hydroxy group in collagen by electron‐withdrawing groups with a larger hydration shell than that of the hydroxy group is not tolerated.
Heptacoordinate CoII Complex: A New Architecture for Photochemical Hydrogen Production
Authors: Lucarini Fiorella , Pastore Mariachiara , Vasylevskyi Serhii , Varisco Massimo , Solari Euro , Crochet Aurelien , Fromm Katharina M. , Zobi Fabio , Ruggi Albert
Published: April 2017

The first heptacoordinate cobalt catalyst for light‐driven hydrogen production in water has been synthesized and characterized. Photochemical experiments using [Ru(bpy)3]2+ as photosensitizer gave a turnover number (TON) of 16300 mol H2 (mol cat.)−1 achieved in 2 hours of irradiation with visible (475 nm) light. This promising result provides a path forward in the development of new structures to improve the efficiency of the catalysis.
Heterogeneous One‐Pot Carbonylation and Mizoroki–Heck Reaction in a Parallel Manner Following the Cleavage of Cinnamaldehyde Derivatives
Authors: Hattori Tomohiro , Ueda Shun , Takakura Ryoya , Sawama Yoshinari , Monguchi Yasunari , Sajiki Hironao
Published: April 2017

Invited for the cover of this issue is the group of Yasunari Monguchi and Hironao Sajiki at the Pharmaceutical University of Gifu. The image depicts that palladium on carbon is an excellent conductor for the simultaneous performance of carbonylation of iodoarenes and Mizoroki–Heck type reaction starting from cinnamaldehyde (G‐clef) with good harmony. Read the full text of the article at 10.1002/chem.201606048.
Intraband optical activity of semiconductor nanocrystals
Authors: Baimuratov Anvar S. , Tepliakov Nikita V. , Gun'Ko Yurii K. , Shalkovskiy Alexey G. , Baranov Alexander V. , Fedorov Anatoly V. , Rukhlenko Ivan D.
Published: April 2017

Here we review our three recently developed analytical models describing the intraband optical activity of semiconductor nanocrystals, which is induced by screw dislocations, ionic impurities, or irregularities of the nanocrystal surface. The models predict that semiconductor nanocrystals can exhibit strong optical activity upon intraband transitions and have large dissymmetry of magnetic‐dipole absorption. The developed models can be used to interpret experimental circular dichroism spectra of nanocrystals and to advance the existing techniques of enantioseparation, biosensing, and chiral chemistry.
A reduced‐order model for chemical species transport in a tube with a constant wall concentration
Authors: Dejam Morteza , Hassanzadeh Hassan , Chen Zhangxin
Published: April 2017

A two‐dimensional advection‐diffusion model accompanied with a parabolic velocity profile of Poiseuille flow is considered for the chemical species transport in a tube with a constant wall concentration. The Reynolds decomposition technique is applied to reduce it to an equivalent one‐dimensional model for advective‐dispersive transport in a tube through which the effective advection coefficient, the dispersion coefficient, and the effective Sherwood number are developed for the problem under study. The derived and the classical Taylor models are also compared in order to find the difference between the two arrangements. The reduced‐order model for the transport equation shows that the effective advection coefficient increases, whereas the dispersion coefficient in the tube decreases as compared to the classical Taylor equation. The effective Sherwood number for the steady state form of the developed model is found to be only a function of the Peclet number, which varies in the range of 3.215 ≤ Sh ≤ 4. These results find application in design of experiments and improve our understanding of mass transfer in microfluidic devices.