bluuebunny/crossref_metadata_2025 huggingface dataset:
Negative Cooperativity in NAD(P)H Quinone Oxidoreductase 1 (NQO1)
Authors: Megarity Clare F. , Abdel‐Aal Bettley Hoda , Caraher M. Clare , Scott Katherine A. , Whitehead Roger C. , Jowitt Thomas A. , Gutierrez Aldo , Bryce Richard A. , Nolan Karen A. , Stratford Ian J. , Timson David J.
Published: June 2019

NAD(P)H quinone oxidoreductase‐1 (NQO1) is a homodimeric protein that acts as a detoxifying enzyme or as a chaperone protein. Dicourmarol interacts with NQO1 at the NAD(P)H binding site and can both inhibit enzyme activity and modulate the interaction of NQO1 with other proteins. We show that the binding of dicoumarol and related compounds to NQO1 generates negative cooperativity between the monomers. This does not occur in the presence of the reducing cofactor, NAD(P)H, alone. Alteration of Gly150 (but not Gly149 or Gly174) abolished the dicoumarol‐induced negative cooperativity. Analysis of the dynamics of NQO1 with the Gaussian network model indicates a high degree of collective motion by monomers and domains within NQO1. Ligand binding is predicted to alter NQO1 dynamics both proximal to the ligand binding site and remotely, close to the second binding site. Thus, drug‐induced modulation of protein motion might contribute to the biological effects of putative inhibitors of NQO1.
Bond Length Alternation Observed Experimentally: The Case of 1H‐Indazole
Authors: Uriarte Iciar , Reviriego Felipe , Calabrese Camilla , Elguero José , Kisiel Zbigniew , Alkorta Ibon , Cocinero Emilio J.
Published: June 2019

Bond length alternation is a chemical phenomenon in benzene rings fused to other rings, which has been mainly predicted theoretically. Its physical origin is still not clear and has generated discussion. Here, by using a strategy that combines microwave spectroscopy, custom‐made synthesis and high‐level ab initio calculations, we demonstrate that this phenomenon is clearly observed in the prototype indazole molecule isolated in the gas phase. The 1H‐indazole conformer was detected by rotational spectroscopy, and its 17 isotopologues resulting from single and double heavy atom substitution (13C and 15N) were also unambiguously observed. Several experimental structures were determined and, in particular, the most useful semi‐experimental equilibrium structure (reSE), allowed determination of the heavy atom bond lengths to milli‐Ångstrom precision. The experimentally determined bond length alternation is estimated to correspond to 60:40 contributions from the two resonant forms of 1H‐indazole.
“Turn‐On” Activatable AIE Dots for Tumor Hypoxia Imaging
Authors: Xue Tianhao , Jia Xiangqian , Wang Jilei , Xiang Jingyuan , Wang Wei , Du Juanjuan , He Yaning
Published: June 2019

A hypoxia‐responsive fluorescence probe of amphiphilic PEGylated azobenzene caged tetraphenylethene (TPE) for tumor cell imaging is reported; it possesses excellent solubility in aqueous medium due to the easy formation of micelles by self‐assembly. The fluorescence resonance energy transfer (FRET) process ensures that the fluorescence of the azobenene caged AIE fluorogen is quenched efficiently. When cultured with tumor cells, the azo‐bond is reduced under hypoxia conditions and the fluorescence of AIE fluorogen recovers dramatically. Besides using UV light, NIR light can also be used as the excited light resource to generate the fluorescence due to the two‐photon fluorescence imaging process.
Soft sensor modelling of acrolein conversion based on hidden Markov model of principle component analysis and fireworks algorithm
Authors: Liu Shuting , Gao Xianwen , He Hangfeng , Qi Wenhai
Published: June 2019

Based on the existing propylene oxidation process, it is important to measure acrolein conversion for the production of acrylic acid. The gas chromatographic analyzer is generally used to analyze the acrolein conversion as an off‐line method. In this paper, a soft sensor modelling method of acrolein conversion based on the hidden Markov model with principle component analysis (PCA) and the fireworks algorithm (FWA) is proposed. Firstly, PCA is used to decrease the input variables of hidden Markov model. Then, FWA is applied to optimize the initial parameters of the hidden Markov model. Finally, the hidden Markov model based on PCA and the FWA is employed to predict the acrolein conversion. The proposed method is compared with the support vector machine (SVM), the artificial neural network (ANN), and the hidden Markov method (HMM) to show its superior performance.
Simulation of a calcium looping CO2 capture process for pressurized fluidized bed combustion
Authors: Duhoux Benoit , Symonds Robert T. , Hughes Robin , Mehrani Poupak , Anthony Edward J. , Macchi Arturo
Published: June 2019

The Canadian regulations on carbon dioxide emissions from power plants aim to lower the emissions from coal‐fired units down to those of natural gas combined cycle (NGCC) units. Since coal is significantly more carbon intensive than natural gas, coal‐fired plants must operate at higher net efficiencies and implement carbon capture to meet the new regulations. Calcium looping (CaL) is a promising post‐combustion carbon capture (PCC) technology that, unlike other capture processes, generates additional power. By capturing carbon dioxide at elevated temperatures, the energy penalty that carbon capture technologies inherently impose on power plant efficiencies is significantly reduced. In this work, the CO2 capture performance of a calcium‐based sorbent is determined via thermogravimetric analysis under relatively high carbonation and low calcination temperatures. The results are used in an aspenONE™ simulation of a CaL process applied to a pressurized fluidized bed combustion (PFBC) system at thermodynamic equilibrium. The combustion of both natural gas and coal are considered for sorbent calcination in the CaL process. A sensitivity analysis on several process parameters, including sorbent feed rate and carbonator operating pressure, is undertaken. The energy penalty associated with the capture process ranges from 6.8–11.8 percentage points depending on fuel selection and operating conditions. The use of natural gas results in lower energy penalties and solids circulation rates, while operating the carbonator at 202 kPa(a) results in the lowest penalties and drops the solids circulations rates to below 1000 kg/s.
A Solution‐Processable meso‐Phenyl‐BODIPY‐Based n‐Channel Semiconductor with Enhanced Fluorescence Emission
Authors: Ozcan Emrah , Ozdemir Mehmet , Ho Dongil , Zorlu Yunus , Ozdemir Resul , Kim Choongik , Usta Hakan , Cosut Bunyemin
Published: June 2019

The molecular design, synthesis, and characterization of an acceptor‐donor‐acceptor (A‐D‐A) semiconductor BDY‐Ph‐2T‐Ph‐BDY comprising a central phenyl‐bithiophene‐phenyl π‐donor and BODIPY π‐acceptor end‐units is reported. The semiconductor shows an optical band gap of 2.32 eV with a highly stabilized HOMO/LUMO (−5.74 eV/−3.42 eV). Single‐crystal X‐ray diffraction (XRD) reveals D–A dihedral angle of ca. 66° and strong intermolecular “C−H ⋅⋅⋅ π (3.31 Å)” interactions. Reduced π‐donor strength, increased D–A dihedral angle, and restricted intramolecular D–A rotations allows for both good fluorescence efficiency (ΦF=0.30) and n‐channel OFET transport (μe=0.005 cm2/V ⋅ s; Ion/Ioff=104–105). This indicates a much improved (6‐fold) fluorescence quantum yield compared to the meso‐thienyl BODIPY semiconductor BDY‐4T‐BDY. Photophysical studies reveal important transitions between locally excited (LE) and twisted intramolecular charge‐transfer (TICT) states in solution and the solid state, which could be controlled by solvent polarity and nano‐aggregation. This is the first report of such high emissive characteristics for a BODIPY‐based n‐channel semiconductor.
The effect of pain, stress, and cortisol during labor on breastfeeding success
Authors: Karakoyunlu Özge , Ejder Apay Serap , Gürol Ayşe
Published: June 2019

The aim of the study is to identify and compare the effect of pain, stress, and cortisol level during labor on breastfeeding success. The study was conducted with 51 pregnant women in the delivery room of Nenehatun Maternity Hospital between 15 August and 30 December 2016. The data were collected using the personal information form, visual analog scale (VAS), verbal category scale (VCS), perceived stress scale (PSS) and Breastfeeding Diagnostic and Assessment Scale (LATCH). It was determined that the total mean score of the mothers for the LATCH breastfeeding success scale was 6.56 ± 1.64, the perceived stress scale total mean score was 48.13 ± 4.09 in their active phase, and the perceived stress scale total mean score was 41.41 ± 5.78 in their postpartum period. A negative moderate significant correlation was observed between the LATCH breastfeeding success scale mean scores and the cortisol levels in the active phase and postpartum period. It was found that the LATCH had a significant correlation with the perceived stress and cortisol in the postpartum period. It was determined that the mothers had more stress in the active phase and this stress affected negatively the lactation and sucking behavior of the infant.
Herbivore and detritivore effects on rainforest plant production are altered by disturbance
Authors: Prather Chelse M. , Belovsky Gary E.
Published: June 2019

Consumer effects on rainforest primary production are often considered negligible because herbivores and macrodetritivores usually consume a small fraction of annual plant and litter production, even though consumers are known to have effects on plant production and composition in nontropical systems. Disturbances, such as treefall gaps, however, often increase resources to understory food webs, thereby increasing herbivory and feeding rates of detritivores. This increase in consumption could lead to more prominent ecosystem‐level effects of consumers after disturbances, such as storms that cause light gaps. We determined how the effects of invertebrate herbivores (walking sticks) and detritivores (litter snails) on understory plant growth may be altered by disturbances in a Puerto Rican rainforest using an enclosure experiment. Consumers had significant effects on plant growth, but only in light gaps. Specifically, herbivores increased plant growth by 60%, and there was a trend for detritivores to reduce plant growth. Additionally, plant biomass tended to be 50% higher with both consumers in combination, suggesting that herbivores may mediate the effects of detritivores by altering the resources available to detritivore food webs. This study demonstrates that disturbance alters the effects of rainforest consumers, and, furthermore, that consumer activity has the potential to change rainforest successional processes.
Foodwebs based on unreliable foundations: spatiotemporal masting merged with consumer movement, storage, and diet
Authors: Clark James S. , Nuñez Chase L. , Tomasek Bradley
Published: June 2019

Mast‐fruiting trees represent a pulsed resource that both supports and destabilizes consumer populations. Whereas a reliable resource is abundant on average and with limited variation in time and space, masting is volatile and localized, and that variability ramifies throughout food‐webs. Theory is developed to evaluate how the space–time structure of masting interacts with consumers who exploit alternative hosts, forage widely in space, and store reserves in time. We derive the space–time–species covariance in resource supply and combine it with the space–time–diet breadth of consumers, or ambit. Direct connection to data is made possible with Mast Inference and Forecasting (MASTIF), a state‐space autoregressive model that fits seed‐trap and canopy observations and predicts resource availability within the canopy and on the forest floor with full uncertainty. A resource score can be assigned to each consumer–habitat combination that integrates the benefits of a high mean supply weighed against the variance cost. As the consumer ambit increases, the volatility of an unreliable resource shifts from a variance cost to a mean benefit. Consumers foraging in the canopy (arboreal arthropods and rodents, song birds) experience space‐time covariance between host trees. Consumers on the forest floor (seed and damping‐off fungi, arthropods, rodents, ground‐nesting birds, mammals) experience instead a redistribution of that covariance by dispersal. For consumers lacking mobility, demographic storage in the form of episodic birth cohorts following mast years is important for population persistence. Consumers additionally compensate volatility with diet breadth. Depending on the dominant masting strategies of host tree species in the diet, habitats differentially limit consumers depending on the misalignment between consumer ambit and spatiotemporal covariance of hosts. The impact of adding or subtracting a diet item can be gauged with the standard error (SE) rule or the benefit of an added diet item balanced against the variance cost, both of which depend on the existing diet, the abundance of the new host, and the consumer's foraging ambit. Results rank habitats by their capacities to support wildlife and other consumers from a resource perspective. Results are connected directly to data, with full uncertainty, by MASTIF.
Influence of Xantphos Derivative Ligands on the Coordination in Their Copper(I) and Silver(I) Complexes
Authors: Viciano‐Chumillas Marta , Carbonell‐Vilar José M. , Armentano Donatella , Cano Joan
Published: June 2019

New mononuclear copper(I) and silver(I) compounds of formula [Cu(Xantphos)2]BF4 (1), [Ag(Xantphos)2]ClO4·H2O (2), [Cu(tBuXantphos)(BF4)] (3), [Ag(tBuXantphos)]ClO4 (4), and [Cu(Nixantphos)Br(DMF)] (5) [Xantphos = 4,5‐Bis(diphenylphosphino)‐9,9‐dimethylxanthene, tBuXantphos = [9,9‐dimethyl‐4,5‐bis(di‐tert‐butylphosphino)xanthene, Nixantphos = 4,6‐bis(diphenylphosphino)phenoxazine] have been synthesized and characterized by spectroscopic methods and X‐ray crystal structure determinations. The influence of the diverse Xantphos derivative ligands on the coordination in their copper(I) and silver(I) complexes is reported. Whereas copper(I) complexes adopt a coordination number of four, with tetrahedral (1 and 5) and square‐planar (3) geometries; silver(I) complexes display coordination numbers of four and two with tetrahedral (2) and linear (4) geometries. A remarkable feature is the coordination of the BF4– anion to the copper(I) ion in 3. In addition, compounds 2 and 5 are emitting materials with radiation bands at around 485 nm.
C‐H Activation/Metalation Approaches for the Synthesis of Indolizine Derivatives
Authors: Bertallo Camila R. d. S. , Arroio Thais R. , Toledo Mônica F. Z. J. , Sadler Scott A. , Vessecchi Ricardo , Steel Patrick G. , Clososki Giuliano C.
Published: June 2019

The C–H borylation of indolizines has not previously been reported. In this communication, we describe our preliminary efforts to apply this chemistry to this scaffold and contrast this approach to directed metalation. Through these methodologies, it was possible obtain a library of substituted indolizines functionalized on both the pyridinic and pyrrole rings.
A High‐Rate Rechargeable Mg Battery Based on AgCl Conversion Cathode with Fast Solid‐State Mg2+ Diffusion Kinetics
Authors: Li Xue , Zhang Yujie , Shen Jingwei , Cao Shun-an , Li Ting , Xu Fei
Published: June 2019

Rechargeable Mg batteries are attractive candidates for large‐scale energy storage batteries with high safety due to the low‐cost and non‐dendritic metallic Mg anode. However, exploring high‐performance cathode materials is blocking their development. Herein, a high‐rate rechargeable Mg battery is established with a AgCl cathode, delivering a high reversible capacity of 70.3 mAh g−1 at 100 mA g−1, an outstanding rate capability of 32.6 mAh g−1 at 1000 mA g−1, and a superior long‐term cyclability over 500 cycles. Further investigation of the mechanism demonstrates that a conversion reaction takes place between AgCl and metallic Ag0 for the cathode. The solid‐state Mg2+ diffusion coefficient is as high as 8.1 × 10−11 cm2 s−1, which would be the reason for the high rate capability. The current study reveals significant insights to select promising Mg‐storage conversion cathodes by a combination of soft anions and soft transition‐metal cations.
Shape‐Dependent Electrocatalytic Activity of Carbon Reinforced Ni2P Hybrids Toward Urea Electrocatalysis
Authors: Khalafallah Diab , Zhi Mingjia , Hong Zhanglian
Published: June 2019

Recently, urea has aroused considerable interest as a potential hydrogen carrier to supply renewable energy; thus, inexpensive and highly active electrocatalysts are desirable for efficient urea electrocatalysis. Herein, carbon‐doped heterostructured Ni2P (C@Ni2P) nanocomposites are developed via a one‐step hydrothermal approach with surface engineering of peapod‐assisted nanorods (NRs‐peapod) and nanoparticles (NPs). The catalytic activities of the as‐prepared hybrids are studied with a robust emphasis on the surface structure–activity relationship. As expected, the embedded carbon matrices improve the electronic configuration of the resultant hybrids. Besides, the collaborative effects of both Ni2P and carbon platforms reduce the electron pathways and further promote the urea electro‐oxidation process. In particular, C@Ni2P NRs‐peapod present higher activity in terms of the oxidation current density and onset potential compared with C@Ni2P NPs, which is largely assigned to the corresponding high surface area and hence accessible electroactive centers. Moreover, the longitudinal orientation of the NRs‐peapod with a preferable porous feature may decrease the charge transfer resistance and facilitate electron/ion diffusion along the electrode surface and at electrode/electrolyte interfaces, indicating their potential for future utilization in direct urea fuel cells.
Static and dynamic conceptual model of a complexly fractured crystalline rock aquifer
Authors: Earnest Evan , Boutt David , Murdoch Larry , Clement William P.
Published: June 2019

A conceptual model of anisotropic and dynamic permeability is developed from hydrogeologic and hydromechanical characterization of a foliated, complexly fractured, crystalline rock aquifer at Gates Pond, Berlin, Massachusetts. Methods of investigation include aquifer‐pumping tests, long‐term hydrologic monitoring, fracture characterization, downhole heat‐pulse flow meter measurements, in situ extensometer testing, and earth tide analysis. A static conceptual model is developed from observations of depth‐dependent and anisotropic permeability that effectively compartmentalizes the aquifer as a function of foliation intensity. Superimposed on the static model is dynamic permeability as a function of hydraulic head in which transient bulk aquifer transmissivity is proportional to changes in hydraulic head due to hydromechanical coupling. The dynamic permeability concept is built on observations that fracture aperture changes as a function of hydraulic head, as measured during in situ extensometer testing of individual fractures, and observed changes in bulk aquifer transmissivity as determined from earth tides during seasonal changes in hydraulic head, with higher transmissivity during periods of high hydraulic head, and lower transmissivity during periods of relatively lower hydraulic head. A final conceptual model is presented that captures both the static and dynamic properties of the aquifer. The workflow presented here demonstrates development of a conceptual framework for building numerical models of complexly fractured, foliated, crystalline rock aquifers that includes both a static model to describe the spatial distribution of permeability as a function of fracture type and foliation intensity and a dynamic model that describes how hydromechanical coupling impacts permeability magnitude as a function of hydraulic head fluctuation. This model captures important geologic controls on permeability magnitude, anisotropy, and transience and therefor offers potentially more reliable history matching and forecasts of different water management strategies, such as resource evaluation, well placement, permeability prediction, and evaluating remediation strategies.
A brief review of common mathematical calculations in therapeutic apheresis
Authors: Staley Elizabeth M. , Hoang San T. , Liu Hefei , Pham Huy P.
Published: June 2019

Apheresis is defined as the removal of blood from the body, its separation into constituent components, and removal or manipulation of one of these components prior to intravascular return with or without the addition of replacement fluid. Patients undergoing therapeutic apheresis often have multiple comorbidities, potentially affecting their hemodynamic status. Thus, a thorough understanding of apheresis principles and calculations is required for the performance of safe, efficacious, and successful procedures. The performance of simple transfusions or red blood cell exchange procedures is additionally complicated by the difficulties inherent in the procurement of compatible blood products, and the emphasis on minimizing exposure to unnecessary blood products. It is essential that apheresis physicians be able to accurately evaluate the risks/benefits inherent in the procedural options and efficiently stratify patients to the optimal therapeutic modality. The formulas requisite for performing therapeutic apheresis calculations are herein reviewed.
Improving efficiency of semi‐direct møller–plesset second‐order perturbation methods through oversubscription on multiple nodes
Authors: Fought Ellie L. , Sundriyal Vaibhav , Sosonkina Masha , Windus Theresa L.
Published: June 2019

The purpose of this work is to evaluate the efficacy of oversubscription, at the 1n, 2n, and 3n levels for n physical cores, on semi‐direct MP2 methods within NWChem when using two and three Intel nodes. Semi‐direct MP2 energy and gradient calculations were performed on chemical systems ranging from 824 to 1626 basis functions using the cc‐pVDZ basis set. Wall times for semi‐direct MP2 energies were reduced by as much as 36% using two nodes and 44% using three nodes compared to no oversubscription. Total energy consumed by the CPU and DRAM was also reduced by as much as 12% using two nodes and as much as 20% using three nodes when oversubscribing. MP2 gradient wall times improved by as much as 16% using two nodes and 18% using three nodes compared to execution at the 1n level; however, energy savings were insignificant. Intel performance‐counter data show a strong correlation between total wall time saved and less time spent in the idle state, indicating a more efficient use of the processors when oversubscribing. © 2019 Wiley Periodicals, Inc.
Comparing the inactivating efficacy of enteric bacteria in seawater treated with different configurations of continuous flow‐through ultraviolet devices: single‐pass and recirculation
Authors: Romero‐Martínez Leonardo , Duque‐Sarango Paola , Acevedo‐Merino Asunción , Nebot Enrique
Published: June 2019

BACKGROUND

Industrial and commercial activities may require seawater disinfection for which ultraviolet (UV) irradiation is a widely used technology. Ultraviolet devices are commonly used in laboratory to evaluate the disinfection efficacy, looking for the highest control of the experimental conditions such as collimated beam reactor or continuous flow reactors with recirculation. However, commercial applications usually require the application of the UV treatment by means of one single pass through the reactor. The objective in this article is to evaluate and compare the efficacy achieved by two different continuous flow systems, i.e. single‐pass and recirculation devices, on bacteria in buffered distilled and seawater matrices.

RESULTS

Survival data obtained with a single‐pass device followed by disinfection kinetics according to the log‐linear + shoulder model, requiring a dose of 5.87 mJ cm−2 to inactivate one log unit of the initial concentration of the pure strain Escherichia coli ATCC 11229. The survival achieved with a recirculation reactor followed by a biphasic model, required 12.86 mJ cm−2 to inactivate one log unit of the initial concentration and showed loss of efficacy at higher doses. There was substantial loss of the inactivating efficacy in the treatment of bacteria in seawater using the recirculation device. Natural populations of Escherichia coli and Enterococcus sp. were more sensitive to the UV treatment.

CONCLUSION

According to the obtained data and their comparison with previous experiments in the literature, the single‐pass prototype is a better approach for determining the inactivating efficacy of UV systems, in comparison with collimated beam and recirculation devices. © 2019 Society of Chemical Industry
Recovery of organic matter and microbial biomass after abandonment of degraded agricultural soils: the influence of climate
Authors: Ovsepyan Lilit , Kurganova Irina , de Gerenyu Valentin Lopes , Kuzyakov Yakov
Published: June 2019

After abandonment of agricultural lands (ongoing on 220 million hectares worldwide), degraded arable soils undergo self‐restoration and development towards natural ecosystems. We studied the linkage between microbial properties and density fractions of soil organic matter (SOM) during post‐agricultural restoration of former arable Phaeozems and Chernozems. The chronosequence study was conducted in two contrasting bioclimatic zones of European Russia: deciduous forest (Luvic Phaeozem) and dry steppe (Calcic Chernozem). Each chronosequence included an arable soil, 3–4 soils with increasing periods after abandonment (from 7 to 35 years), and reference sites with native soils. The basal respiration (BR) and microbial biomass (Cmic) were closely correlated with the soil organic carbon (Corg) content as well as SOM density fractions: free particulate organic matter (fPOM), occluded particulate organic matter (oPOM), and mineral–SOM. The greatest increase in most properties was common in the top 0–5 cm and was maximal for fPOM and oPOM fractions (by 1.5–2.5‐times), Cmic (1.9‐times), and BR (1.5–2.5‐times). For the first time, the duration of full recovery of soil properties depending on climate were estimated. Generally, ~40–120 and 20–30 years in the forest and steppe, respectively, are required to restore Corg, total nitrogen (TN), and Cmic contents in the 0‐ to 5‐cm layer after the abandonment of agricultural lands. The maximal restoration rates of all properties are common in the first 15–20 years after abandonment.
Fluorination/Torrefaction Combination to Further Improve the Hydrophobicity of Wood
Authors: Pouzet Martial , Dubois Marc , Charlet Karine , Petit Elodie , Béakou Alexis , Dupont Capucine
Published: June 2019

Following recent works on gas/solid fluorination applied to massive wood that sustainably increased its hydrophobicity thanks to the substitution of OH groups by covalent fluorine atoms, the present paper demonstrates that torrefaction may replace the step of the removal of HF. Because of the strength of covalent CF bonds, torrefaction does not result in defluorination. The fluorination/torrefaction combination acts at two scales: the surface develops hydrophobicity thanks to the presence of fluorine atoms whereas torrefaction enhances the water molecules barrier. Such improvements are achieved whatever the initial hydrophilicity of the wood species contrary to the fluorination or torrefaction alone.
A comprehensive assessment of Next‐Generation Sequencing variants validation using a secondary technology
Authors: Zheng Jianchao , Zhang Hongyun , Banerjee Santasree , Li Yun , Zhou Junyu , Yang Qian , Tan Xuemei , Han Peng , Fu Qinmei , Cui Xiaoli , Yuan Yuying , Zhang Meiyan , Shen Ruiqin , Song Haifeng , Zhang Xiuqing , Zhao Lijian , Peng Zhiyu , Wang Wei , Yin Ye
Published: June 2019

Background

Recently, increasing innovations improved the accuracy of next generation sequencing (NGS) data. However, the validation of all NGS variants increased the cost and turn‐around time of clinical diagnosis, and therefore limited the further development of clinical applications. We aimed to comprehensively assess the necessity of validating NGS variants.

Methods

Validation data of 7,601 NGS variants involving 1,045 genes were collected from 5,190 clinical samples and sequenced by one of five targeted capture panels and two NGS chemistries, respectively. These genes and variants were widely distributed in 24 human chromosomes and mitochondrial genome. Variants validation was firstly processed by Sanger sequencing. If validation results were unavailable or inconsistent with NGS calls, another validation test would be performed by mass spectrometry genotyping.

Results

A total of 6,939 high quality NGS variants with ≥35 × depth coverage and ≥35% heterozygous ratio were 100% confirmed by a secondary methodology. 5,775 heterozygous variants were separated from 760 homozygous variants and 404 hemizygous variants by 80% heterozygous ratio. A total of 1.5% (98/6,939) of NGS variants were validated by mass spectrometry genotyping.

Conclusion

Considering of the above comprehensive assessment, a new variant with high quality from a well‐validated capture‐based NGS workflow can be reported directly without validation.
A systematic review of the prevalence, risk factors, and impact of pelvic floor dysfunctions in nurses
Authors: Lopes Lia Gomes , Vasconcelos Camila Teixeira Moreira , Neto José Ananias Vasconcelos , Oriá Mônica Oliveira Batista , Saboia Dayana Maia , Gomes Maria Laura Silva , de Menezes Purdenciana Ribeiro , de Moraes Lopes Maria Helena Baena
Published: June 2019

Aim

To investigate the prevalence, risk factors, and impact of pelvic floor dysfunctions in female nurses.

Design

A systematic review.

Data Sources

Searches were conducted in the following five electronic databases: PubMed/Medline, LILACS, SCIELO, Cochrane Library, and CINAHL. There were no period or language limitations.

Review Methods

Data extraction and synthesis were conducted and the appraisal of the quality of the studies was performed using the Joanna Briggs Institute critical appraisal tool checklist for prevalence data.

Results

A total of 15 studies were included. The symptoms investigated were lower urinary tract symptoms, including urinary incontinence and its subtypes, sexual dysfunctions, constipation, faecal incontinence, and dual incontinence. Overall, prevalence ranged from 9.9% to 89.6%. Associated factors related to occupational roles were lifting heavy weights and poor bladder habits. Quality of life was significantly worse for nurses with pelvic floor disorders.

Conclusion

Pelvic floor dysfunctions are very common among female nurses, considerably affecting their quality of life. Additional studies are needed to investigate the impact on work productivity, causal relationships with the occupation and the performance of prevention and treatment interventions directed toward this population.
Serum C‐reactive protein level is not associated with prostatic inflammation but with overactive detrusor in patients with benign prostatic hyperplasia
Authors: Inamura So , Ito Hideaki , Shinagawa Tomochika , Tsutsumiuchi Manami , Taga Minekatsu , Tsuchiyama Katsuki , Kobayashi Motohiro , Yokoyama Osamu
Published: June 2019

Aim

Chronic prostatic inflammation is a critical factor that exacerbates lower urinary tract symptoms (LUTS). The serum C‐reactive protein (CRP) level is one of the most common markers with which to assess the degree of inflammation, and it has been reported to be related to the severity of LUTS. However, it is not clear whether the CRP level is linked to the magnitude of prostatic inflammation. We evaluated the relationship between the serum CRP level and the magnitude of prostatic inflammation and assessed the influence of CRP on the severity of LUTS.

Methods

We evaluated the tissue specimens of 121 benign prostatic hyperplasia (BPH) patients who underwent surgery for BPH and preoperative measurement of the serum CRP level. We quantified the magnitude of prostatic inflammation histologically by determining the number of high endothelial venule (HEV)‐like vessels and assessed the relationship between the serum CRP level and the HEV‐like vessels. We divided the patients into two groups based on the median serum CRP level and compared the clinical parameters of the two groups.

Results

The serum CRP level was correlated with the overactive bladder symptom score, whereas it was not correlated with the number of HEV‐like vessels. In filling cystometry and pressure‐flow study, the proportion of patients with detrusor overactivity in the higher‐CRP group was higher than that in the lower‐CRP group.

Conclusions

Our present study showed that the serum CRP level was significantly associated with storage dysfunction; in contrast, it was not a surrogate marker of prostatic inflammation.
A Hybrid High‐Order method for finite elastoplastic deformations within a logarithmic strain framework
Authors: Abbas Mickaël , Ern Alexandre , Pignet Nicolas
Published: June 2019

We devise and evaluate numerically a Hybrid High‐Order (HHO) method for finite plasticity within a logarithmic strain framework. The HHO method uses as discrete unknowns piecewise polynomials of order k ≥ 1 on the mesh skeleton, together with cell‐based polynomials that can be eliminated locally by static condensation. The HHO method leads to a primal formulation, supports polyhedral meshes with nonmatching interfaces, and is free of volumetric locking. In addition, the integration of the behavior law is performed only at cell‐based quadrature nodes, and the tangent matrix in Newton's method is symmetric. Moreover, the principle of virtual work is satisfied locally with equilibrated tractions. Various two‐ and three‐dimensional benchmarks are presented, as well as comparisons against known solutions obtained with an industrial software using conforming and mixed finite elements.
Temporal and null‐space filter for the material point method
Authors: Tran Quoc‐Anh , Sołowski Wojciech
Published: June 2019

This paper presents algorithm improvements that reduce the numerical noise and increase the numerical stability of the material point method formulation. Because of the linear mapping required in each time step of the material point method algorithm, a possible mismatch between the number of material points and grid nodes leads to a loss of information. These null‐space related errors may accumulate and affect the numerical solution. To remove the null‐space errors, the presented algorithm utilizes a null‐space filter. The null‐space filter shown removes the null‐space errors, resulting from the rank deficient mapping and the difference between the number of material points and the number of nodes. The presented algorithm enhancements also include the use of the explicit generalized‐α integration method, which helps optimizing the numerical algorithmic dissipation. This paper demonstrates the performance of the improved algorithms in several numerical examples.
Understanding structure and composition of thermally rearranged polymers based on small‐molecule chemistry: a perspective
Authors: Murugesan Arukkani , Sivaram Swaminathan
Published: June 2019

We provide a critical perspective of the burgeoning literature on microporous polymers prepared using thermal rearrangement (TR) processes based on the learning derived from analogous chemistry involving small‐molecular‐weight compounds. TR polymers have shown interesting permeability–selectivity relationships in gas separation and, thus, have generated wide interest as potential membrane materials for industrial applications. The intractable nature of the products obtained by TR processes has precluded rigorous structural elucidation of the polymers. Based on small‐molecule chemistry, we conclude that structures are likely to be more complex than generally depicted in the published literature. Interestingly, a simpler chemistry, namely thermal dehydrocyclization (TCD), leads to products identical to those derived from TR, but at significantly lower temperatures. However, TCD chemistry does not involve a skeletal rearrangement of the kind purported in TR during the conversion of imide to oxazole ring resulting in spatially confined heterocyclic ring polymers. Yet, they show similar fractional free‐volume elements as exhibited by TR polymers. This is intriguing and points to a need for more careful examination of the factors responsible for microporosity in such materials. TR chemistry as currently practiced appears limited to only benzoxazole‐type structures. The ability to precisely control and reproducibly produce materials with well‐defined structure and properties will be a key to large‐scale manufacture and industrial applications of such materials. Seen from this perspective, TR processes leave much to be desired and further improvements are clearly warranted. © 2019 Society of Chemical Industry
Building a botanical foundation for perennial agriculture: Global inventory of wild, perennial herbaceous Fabaceae species
Authors: Ciotir Claudia , Applequist Wendy , Crews Timothy E. , Cristea Neculai , DeHaan Lee R. , Frawley Emma , Herron Sterling , Magill Robert , Miller James , Roskov Yury , Schlautman Brandon , Solomon James , Townesmith Andrew , Van Tassel David , Zarucchi James , Miller Allison J.
Published: June 2019

Societal Impact Statement

Agroecosystems are constantly evolving to meet the needs of a growing population in a sustainable manner. Concerns about ecological impacts of agriculture, including soil loss, have focused attention on crops that provide both agricultural products and ecological services. Perennial, herbaceous crops that live for multiple years and can be harvested mechanically produce large root systems that may reduce soil loss; however, these species are largely absent from agriculture. The diversity of wild, perennial, herbaceous legume species documented by the Perennial Agriculture Project Global Inventory (PAPGI) increases resources available to breeders of perennial, herbaceous legumes, and raises awareness about untapped wild plant diversity in future crop development.

Concerns about soil health and stability are focusing attention on crops that deliver both agricultural products and ecological services. Deep rooted, perennial plants that build soil organic matter, support diverse belowground microbial communities, and produce edible seeds are key components underpinning ecological intensification; however, few perennial, herbaceous crops have been domesticated for food.

To facilitate development of edible, perennial, herbaceous crops, including perennial grains, we constructed an online resource of wild, perennial, herbaceous species—the Perennial Agriculture Project Global Inventory (PAPGI; http://www.tropicos.org/Project/PAPGI). The first component of this project focuses on wild, perennial, herbaceous Fabaceae species. We extracted taxonomic names and descriptors from the International Legume Database and Information Service. Names were added to PAPGI, a special project within the botanical database TROPICOS, where they link to specimen records and ethnobotanical and toxicological data. PAPGI includes 6,644 perennial, herbaceous Fabaceae species.

We built a searchable database, a framework for the ongoing incorporation of more than 60 agriculturally important traits for perennial, herbaceous legumes. Here we highlight food and forage uses for 314 legume species, and toxicological data for 278 species.

The novel contribution of PAPGI is its focus on wild, perennial herbaceous species that generally have not entered the domestication process but that hold promise for development as perennial food crops. By extracting botanical information relevant for agriculture we provide a dynamic resource for breeders and plant scientists working to advance ecological intensification of agriculture, and for conservation managers working to preserve wild species of potential agricultural importance.
Advanced Characterization Methods for Electrical and Sensoric Components and Devices at the Micro and Nano Scales
Authors: Sheremet Evgeniya , Meszmer Peter , Blaudeck Thomas , Hartmann Susanne , Wagner Christian , Ma Bing , Hermann Sascha , Wunderle Bernhard , Schulz Stefan E. , Hietschold Michael , Rodriguez Raul D. , Zahn Dietrich R. T.
Published: June 2019

The present study covers the nanoanalysis methods for four key material characteristics: electrical and electronic properties, optical, stress and strain, and chemical composition. With the downsizing of the geometrical dimensions of the electronic, optoelectronic, and electromechanical devices from the micro to the nanoscale and the simultaneous increase in the functionality density, the previous generation of microanalysis methods is no longer sufficient. Therefore, the metrology of materials' properties with nanoscale resolution is a prerequisite in materials' research and development. The article reviews the standard analysis methods and focuses on the advanced methods with a nanoscale spatial resolution based on atomic force microscopy (AFM): current‐sensing AFM (CS‐AFM), Kelvin probe force microscopy (KPFM), and hybrid optical techniques coupled with AFM including tip‐enhanced Raman spectroscopy (TERS), photothermal‐induced resonance (PTIR) characterization methods (nano‐Vis, nano‐IR), and photo‐induced force microscopy (PIFM). The simultaneous acquisition of multiple parameters (topography, charge and conductivity, stress and strain, and chemical composition) at the nanoscale is a key for exploring new research on structure–property relationships of nanostructured materials, such as carbon nanotubes (CNTs) and nano/microelectromechanical systems (N/MEMS). Advanced nanocharacterization techniques foster the design and development of new functional materials for flexible hybrid and smart applications.
Preparation of Methylammonium Tin Iodide (CH3NH3SnI3) Perovskite Thin Films via Flash Evaporation
Authors: Mortan Claudiu , Hellmann Tim , Clemens Oliver , Mayer Thomas , Jaegermann Wolfram
Published: June 2019

Using the one‐step flash evaporation technique, it is possible to deposit a film of methylammonium tin iodide (MASI, CH3NH3SnI3) from the solid perovskite powder that is prepared by a mechanochemical synthesis, without the use of any solvents. The source material and the film are characterized by X‐ray photoelectron spectroscopy (XPS) and X‐ray diffraction (XRD). The XPS measurements show that the MASI film is stoichiometric and is a p‐type material with the Fermi level of 0.4 eV above the valence band maximum (VBM) and a bandgap of 1.3 eV. The XRD pattern of the film reveals the formation of MASI perovskite of high purity, crystallizing with pseudo‐cubic symmetry, having the lattice parameters a ≈ c = 6.239(8) Å.
A Cratered Photonic Crystal Cavity Mode for Nonlocal Exciton–Photon Interactions
Authors: Qian Chenjiang , Xie Xin , Yang Jingnan , Xu Xiulai
Published: June 2019

Optical nanocavities for coherent interfaces usually have their electric field maximum at the center point, which normally benefits interactions with small local quantum emitters. Here, a partial thickness modulation on 2D slab photonic crystal cavities for a cratered cavity mode function to improve nonlocal interactions is proposed. The thickness modulation is applied around the central region, and has little effect on the fringe electric field, which determines the coupling to waveguides or other cavities. Furthermore, the partial modulation enhances the cratered electric field at positions that are distant from the center point. Therefore, interactions with multiple separated emitters are simultaneously enhanced, and the interaction with a large emitter beyond the dipole approximation is also doubled. The improvement of the nonlocal interactions demonstrates a great potential for the cratered cavity mode profile for applications in quantum photonic networks.
Retrosynthesis of Tunable Fluorescent Carbon Dots for Precise Long‐Term Mitochondrial Tracking
Authors: Geng Xin , Sun Yuanqiang , Li Zhaohui , Yang Ran , Zhao Yanmin , Guo Yifei , Xu Jinjin , Li Fengting , Wang Ying , Lu Siyu , Qu Lingbo
Published: June 2019

Mitochondria play a significant role in many cellular processes. Precise long‐term tracking of mitochondrial status and behavior is very important for regulating cell fate and treating mitochondrial diseases. However, developing probes with photostability, long‐term tracking capability, and tunable long‐wavelength fluorescence has been a challenge in mitochondrial targeting. Carbon dots (CDs) as new fluorescent nanomaterials with low toxicity and high stability show increasing advantages in bioimaging. Herein, the mitochondria tracking CDs (MitoTCD) with intrinsic mitochondrial imaging capability and tunable long‐wavelength fluorescence from green to red are synthesized where the lipophilic cation of rhodamine is served as the luminescent center of CDs. Due to the excellent photostability, superior fluorescence properties and favorable biocompatibility, these MitoTCD are successfully used for mitochondrial targeting imaging of HeLa cells in vitro and can be tracked as long as six passages, which is suitable for long‐term cell imaging. Moreover, these MitoTCD can also be used for zebrafish imaging in vivo.
Electrically Pumped White‐Light‐Emitting Diodes Based on Histidine‐Doped MoS2 Quantum Dots
Authors: Lu Guan‐Zhang , Wu Meng‐Jer , Lin Tzu‐Neng , Chang Chi‐Yuan , Lin Wei‐Ling , Chen Yi Ting , Hou Chen‐Fu , Cheng Hao‐Jan , Lin Tai‐Yuan , Shen Ji‐Lin , Chen Yang‐Fang
Published: June 2019

MoS2 quantum dots (QDs)‐based white‐light‐emitting diodes (QD‐WLEDs) are designed, fabricated, and demonstrated. The highly luminescent, histidine‐doped MoS2 QDs synthesized by microwave induced fragmentation of 2D MoS2 nanoflakes possess a wide distribution of available electronic states as inferred from the pronounced excitation‐wavelength‐dependent emission properties. Notably, the histidine‐doped MoS2 QDs show a very strong emission intensity, which exceeds seven times of magnitude larger than that of pristine MoS2 QDs. The strongly enhanced emission is mainly attributed to nitrogen acceptor bound excitons and passivation of defects by histidine‐doping, which can enhance the radiative recombination drastically. The enabled electroluminescence (EL) spectra of the QD‐WLEDs with the main peak around 500 nm are found to be consistent with the photoluminescence spectra of the histidine‐doped MoS2 QDs. The enhanced intensity of EL spectra with the current increase shows the stability of histidine‐doped MoS2 based QD‐WLEDs. The typical EL spectrum of the novel QD‐WLEDs has a Commission Internationale de l'Eclairage chromaticity coordinate of (0.30, 0.36) exhibiting an intrinsic broadband white‐light emission. The unprecedented and low‐toxicity QD‐WLEDs based on a single light‐emitting material can serve as an excellent alternative for using transition metal dichalcogenides QDs as next generation optoelectronic devices.