bluuebunny/crossref_metadata_2025 huggingface dataset:
N‐Annulated Perylene Bisimides to Bias the Differentiation of Metastable Supramolecular Assemblies into J‐ and H‐Aggregates
Authors: Greciano Elisa E. , Calbo Joaquín , Ortí Enrique , Sánchez Luis
Published: June 2020

The unique self‐assembling features of N‐annulated perylene bisimides (PBIs) 1 and 2 are reported. The stability of the aggregates of diester 1, in which no H‐bonding interactions are operative, corroborates the significance of long‐range van der Waals and dipole–dipole electrostatic interactions in the construction of stable supramolecular assemblies. The incorporation of amide functional groups within the N‐annulated PBI in 2 stimulates pathway differentiation to achieve up to three J‐type aggregates and a fourth H‐type aggregate depending on the experimental conditions. The results presented demonstrate unprecedented levels of control over synthetic supramolecular self‐assembly and the rich differentiation that N‐annulated PBIs exhibit, opening the door to new, complex, functional supramolecular materials.
Spodium Bonds: Noncovalent Interactions Involving Group 12 Elements
Authors: Bauzá Antonio , Alkorta Ibon , Elguero José , Mooibroek Tiddo J. , Frontera Antonio
Published: June 2020

The term spodium (Sp) bond is proposed to refer to a net attractive interaction between any element of Group 12 and electron‐rich atoms (Lewis bases or anions). These noncovalent interactions are markedly different from coordination bonds (antibonding Sp–ligand orbital involved). Evidence is provided for the existence of this interaction by calculations at the RI‐MP2/aug‐cc‐pVTZ level of theory, atoms‐in‐molecules, and natural bond orbital analyses and by examining solid‐state structures in the Cambridge Structure Database.
Wetting Phenomena and their Effect on the Electrochemical Performance of Surface‐Tailored Lithium Metal Electrodes in Contact with Cross‐linked Polymeric Electrolytes
Authors: Zhang Mengyi , Becking Jens , Stan Marian Cristian , Lenoch Arthur , Bieker Peter , Kolek Martin , Winter Martin
Published: June 2020

Li metal batteries (LMBs) containing cross‐linked polymer electrolytes (PEs) are auspicious candidates for next‐generation batteries. However, the wetting behavior of PEs on uneven Li metal surfaces has been neglected in most studies. Herein, it is shown that microscale defect sites with curved edges play an important role in a wettability‐dependent electrodeposition. The wettability and the viscoelastic properties of PEs are correlated, and the impact of wettability on the nucleation and diffusion near the Li|PE interface is distinguished. It is found that the curvature of the edges is a key factor for the investigation of wetting phenomena. The appearance of microscale defects and phase separation are identified as main causes for erratic nucleation. It is emphasized that the implementation of stable and consistent long‐term cycling performance of LMBs using PEs requires a deeper understanding of the “soft‐solid”–solid contact between PEs and inherently rough Li metal surfaces.
N‐Substituted pyrimidinethione and acetophenone derivatives as a new therapeutic approach in diabetes
Authors: Taslimi Parham , Sujayev Afsun , Karaman Muhammet , Maharramova Gunel , Sadeghian Nastaran , Osmanova Sabiya , Sardarova Sabira , Majdi Nargiz , Ozel Handan U. , Gulcin İlhami
Published: June 2020

In this study, compounds with 4‐hydroxybutyl, 4‐phenyl, 5‐carboxylate, and pyrimidine moieties were determined as α‐glycosidase inhibitors. N‐Substituted pyrimidinethione and acetophenone derivatives (A1–A5, B1–B11, and C1–C11) were good inhibitors of the α‐glycosidase enzyme, with Ki values in the range of 104.27 ± 15.75 to 1,004.25 ± 100.43 nM. Among them, compound B7 was recorded as the best inhibitor, with a Ki of 104.27 ± 15.75 nM against α‐glycosidase. In silico studies were carried out to clarify the binding affinity and interaction mode of the compounds with the best inhibition score against α‐glycosidase from Saccharomyces cerevisiae. Compounds B7 (S) and B11 (R) exhibited a good binding affinity with docking scores of −8.608 and 8.582 kcal/mol, respectively. The docking results also showed that the 4‐hydroxybutyl and pyrimidinethione moieties play a key role in S. cerevisiae and human α‐glycosidase inhibition.
Attitudes of Anatomy Students toward Commemorations for Body Donors: A Multicultural Perspective
Authors: El‐Haddad Joyce , Prvan Tania , Štrkalj Goran
Published: June 2020

Many medical schools practice commemorative ceremonies to honor body donors. Attitudes of medical education stakeholders toward these ceremonies have not yet been fully investigated. The aim of this study was to explore anatomy students' attitudes toward commemorations at a multicultural institution which has not introduced these ceremonies yet. A survey was carried out on different groups of anatomy students that were exposed and not yet exposed to human remains. The survey was used to record basic demographic data from the respondents, ask if they would support the establishment of an anatomy commemoration and in which format. A total of 756 anatomy students participated in the survey (response rate 69.8%). The majority (76.3%) were in favor of introducing a commemoration for donors. The associations of students' gender, attitude toward body donation, and level of exposure to human remains with attitudes toward commemoration for donors were identified (P < 0.05), whereas ethnicity and religion seemed to have no influence on attitudes (P > 0.05). Most students believed that anatomy staff and students should organize the commemoration. There was a preference for the commemoration to be secular with revealed identities of donors, and not recorded for social media. The support for the establishment of commemorations transcended cultural and religious differences and confirmed students' respectful attitude toward donors. Anatomy commemorations seem to have potential not only to engage students with one another, and donor families, but also to pave the way for students to become life‐long ethical and empathetic learners and practitioners.
Characteristics and main influence factors of heat waves in Beijing–Tianjin–Shijiazhuang cities of northern China in recent 50 years
Authors: Zheng Zuofang , Xu Guirong , Wang Yaoting , Li Qingchun , Li Jiangbo
Published: June 2020

Heat wave is serious natural disaster that can harm human health and affect social economy, transportation and ecological environment. This paper investigates the long term trends of high temperature events in three major cities (Beijing, Tianjin and Shijiazhuang) of northern China during 1970–2019, and quantifies the contributions of main influencing factors to the variability of high temperature days. High temperature events in Beijing–Tianjin–Shijiazhuang cities mainly occur from June to July and account for 60–65% of the annual total, showing a significant upward trend in the interannual change. There is a trend of high temperature events starting early and ending late in recent 50 years, and this trend is intensified by the increasing urbanization. Due to geographical location and city scale, the frequency and intensity of high temperature events show difference among Beijing, Tianjin and Shijiazhuang cities. Variance analysis shows that climate warming contributes 20.2–25.5% to the variability of high temperature days, while urban heat island accounts for 14.7–24.2%, equal to the sum of the contributions from atmospheric circulation and solar activity.
Fabrication of a biomimetic spinal cord tissue construct with heterogenous mechanical properties using intrascaffold cell assembly
Authors: Firouzian Kevin F. , Song Yu , Lin Feng , Zhang Ting
Published: June 2020

In tissue engineering studies, scaffolds play a very important role in offering both physical and chemical cues for cell growth and tissue regeneration. However, in some cases, tissue regeneration requires scaffolds with high mechanical properties (e.g., bone and cartilage), while cells need a soft mechanical microenvironment. In this study, to mimic the heterogenous mechanical properties of a spinal cord tissue, a biomimetic rat tissue construct is fabricated. A collagen‐coated poly(lactic‐co‐glycolic acid) scaffold is manufactured using thermally induced phase separation casting. Primary rat neural cells (P01 Wistar rat cortex) with soft hydrogels are later printed within the scaffold using an image‐guided intrascaffold cell assembly technique. The scaffolds have unidirectional microporous structure with parallel axial macrochannels (260 ± 4 µm in diameter). Scaffolds showed mechanical properties similar to rat spine (ultimate tensile strength: 0.085 MPa, Young's modulus [stretch]: 0.31 MPa). The bioink composed of gelatin/alginate/fibrinogen is precisely printed into the macrochannels and showed mechanical properties suitable for neural cells (Young's modulus [compressive]: 3.814 kPa). Scaffold interface, cell viability, and immunostaining analyses show uniform distribution of stable, healthy, and elongated neural cells and neurites over 14 culture days in vitro. The results demonstrated that this method can serve as a valuable tool to aid manufacturing of tissue constructs requiring heterogenous mechanical properties for complex cell and/or biomolecule assembly.
Effective connectivity during autobiographical memory search
Authors: Nawa Norberto Eiji , Ando Hiroshi
Published: June 2020

Introduction

We used dynamic causal modeling (DCM) to examine effective connectivity during cued autobiographical memory (AM) search in a left‐hemispheric network consisting of six major regions within the large network of brain regions recruited during memory retrieval processes.

Methods

Functional MRI data were acquired while participants were shown verbal cues describing common life events and requested to search for a personal memory associated with the cue. We examined directed couplings between the ventromedial (vmPFC), dorsomedial (dmPFC), and dorsolateral prefrontal cortices (dlPFC), hippocampus, angular gyrus, and the posterior midline cortex (RSC/PCC/Prec).

Results

During AM search, the vmPFC, dlPFC, and RSC/PCC/Prec acted as primary drivers of activity in the rest of the network. Moreover, when AM search completed successfully (Hits), the effective connectivity of the hippocampus on the vmPFC and angular gyrus was up‐modulated. Likewise, there was an increase in the influence of the RSC/PCC/Prec in the activity of the dlPFC and dmPFC. Further analysis indicated that the modulation observed during Hits is primarily a distributed phenomenon that relies on the interplay between different brain regions.

Conclusion

These results suggest that prefrontal and posterior midline cortical regions together with the dlPFC largely coordinate the processes underlying AM search, setting up the conditions on which the angular gyrus and the hippocampus may act upon when the outcome of the search is successful.
Using Simulations to Guide the Design of Amperometric Electrochemical Sensors Based on Mediated Electron Transfer
Authors: Elliott Joseph R. , Le Haonan , Yang Minjun , Compton Richard G.
Published: June 2020

Mediated electron‐transfer sensors provide a practical means of detection for species for whom direct electron‐transfer sensors are impractical. Through the use of numerical simulation, the design and optimisation of mediated electron‐transfer sensors are presented in this work where we specifically consider the mediation as an irreversible process. Comparison is made between sensors employing the mediator as an adsorbed monolayer on the electrode's surface and sensors employing it as a soluble additive to the sample, with the former being concluded as preferable due to improved detection limits and practicality. Studies are performed for the optimisation of the electrode radius, mediating chemical rate constant and scan rate, with consideration also given to the capacitive current. Triangular and semi‐circular sweep voltammetry are compared in the context of mediating electron‐transfer sensor design. It is concluded that competition between the Faradaic and capacitive currents is a primary limitation for this technique.
Tetrathiafulvalene‐Inserted Diphenoquinone: Synthesis, Structure, and Dynamic Redox Property
Authors: Mitsuoka Misaki , Sakamaki Daisuke , Fujiwara Hideki
Published: June 2020

A new tetrathiafulvalene (TTF) derivative is synthesized, which is substituted with two phenoxy radicals on one 1,3‐dithiole ring, and may have either open‐shell diradical or closed‐shell extended‐quinoidal ground states. X‐ray single crystal analysis and NMR measurements prove that this molecule has a closed‐shell extended quinoidal structure both in the solid state and in solution. DFT calculations show the donor–acceptor electronic properties of this molecule with a well‐separated HOMO–LUMO distribution and a small HOMO–LUMO energy gap. Because of this donor–acceptor character, this molecule gives both the dication and the dianion species by electrochemical oxidation and reduction. Furthermore, during the redox process between the neutral and dication states, this molecule exhibits unique changes in the cyclic voltammogram upon repeating the cycles or varying the scan rate. The observed electrochemical behavior is explained by the conformational changes in the electrochemically generated species, thus indicating that this molecule is classified as a dynamic redox system.
Carbodicarbene: geminal‐Bimetallic Coordination in Selective Manner
Authors: Au‐Yeung Ka‐Chun , Xiao Dengmengfei , Shih Wei‐Chih , Yang Hsiu‐Wen , Wen Yuh‐Sheng , Yap Glenn P. A. , Chen Wen‐Ching , Zhao Lili , Ong Tiow‐Gan
Published: June 2020

The reaction of Pd(OAc)2 with free carbodicarbene (CDC) generates a Pd acetate trinuclear complex 1 via intramolecular C(sp3)−H bond activation at one of the CDC methyl side arms. The solid structure of 1 reveals the capability of CDC to facilitate a double dative bond with two palladium centers in geminal fashion. This is attributed to the chelating mode of CDC, which can frustrate π‐conjugation within the CDC framework. Such effect maybe also amplified by ligand‐ligand interaction. The formation of other gem‐bimetallic Pd−Pd, Pd−Au, and Ni−Au provides further structural evidence for this proof‐of‐concept in selective installation. Structural analysis is supported by computational calculations based on state‐of‐the‐art energy decomposition analysis (EDA) in conjunction with natural orbitals for chemical valence (NOCV) method.
Efficient Extraction of Lithium Ions from High Mg/Li Ratio Brine through the Synergy of TBP and Hydroxyl Functional Ionic Liquids
Authors: Bai Ruibing , Wang Junfeng , Cui Li , Yang Shicheng , Qian Wei , Cui Penglei , Zhang Yanqiang
Published: June 2020

Summary of main observation and conclusion

The extraction of Li+ from the high Mg/Li ratio brine was performed using hydroxyl functional ionic liquids (ILs) as the coextractant and tributyl phosphate (TBP) as the extractant. Firstly, the extractive system, 1‐(2‐hydroxyethyl)‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide ([HOEmim][NTf2]) + TBP was proved to exhibit the highest extraction efficiency of Li+ (88.15%) from LiCl aqueous solutions among the extractants composed of different ILs, TBP, and ILs + TBP. Effects of various extraction parameters on the extraction efficiencies of Li+ and Mg2+ were then investigated. 95.01% of Li+ was extracted and the Li/Mg separation factor reached 405.76 in a single‐stage at 278.15 K and O/A of 2 : 1. The extraction complexes were determined by the slope analysis method and ESI‐MS analysis, and the metal complexes in the organic phase were indicated to be mainly [Li·2TBP][NTf2]. The striping study showed that 92.86% of Li+ was stripped with 1.0 mol·L–1 HCl. 98% extraction capacity of the synergy extractants was remained after 5 regeneration cycles. The thermodynamic parameters (ΔG°, ΔH°, and ΔS°), together with the mechanism of the Li+ extraction were further demonstrated finally. According to the results, [HOEmim][NTf2] + TBP extraction system showed promising performance in extracting lithium from salt lake brine with high Mg/Li ratio.
Unexpected Electronic Behavior of Organic Azide and Metal‐Carbyne in Their 1,3‐Dipolar Cycloaddition Reaction
Authors: Zhang Jing‐Xuan , Sheong Fu Kit , Lu Zhengyu , Zhang Hong , Lin Zhenyang
Published: June 2020

Summary of main observation and conclusion

1,3‐Dipolar cycloaddition reaction between organic azide and metal carbyne is a useful strategy to construct metallacycles. However, the electronic behavior of organic azide in 1,3‐dipolar cycloaddition reactions is less explored. This work revealed the unexpected role of organic azide as electrophiles in its cycloadditions with various metal carbynes. The feasibility and regioselectivity of a Fischer‐type osmium carbyne in its reaction with an organic azide are explained by the increased nucleophilicity of carbyne carbon upon bending.
Rapid and Efficient Synthetic Assembly of Multiplex Luciferase Reporter Plasmids for the Simultaneous Monitoring of Up to Six Cellular Signaling Pathways
Authors: Sarrion‐Perdigones Alejandro , Gonzalez Yezabel , Venken Koen J.T.
Published: June 2020

High‐throughput cell‐based screening assays are valuable tools in the discovery of chemical probes and therapeutic agents. Such assays are designed to examine the effects of small compounds on targets, pathways, or phenotypes participating in normal and disease processes. While most cell‐based assays measure single quantities, multiplexed assays seek to address these limitations by obtaining multiple simultaneous measurements. The signals from such measurements should be independently detectable and cover large dynamic ranges. Luciferases are good candidates for generation of such signals. They are genetically encoded, versatile, and cost‐effective, and their output signals can be sensitively detected. We recently developed a multiplex luciferase assay that allows monitoring the activity of five experimental pathways against one control simultaneously. We used synthetic assembly cloning to assemble all six luciferase reporter units into a single vector over eight stitching rounds. Because all six reporters are on a single piece of DNA, a single vector ensures stoichiometric ratios of each transcriptional unit in each transfected cell, resulting in lower experimental variation. Our proof‐of‐concept multiplex hextuple luciferase assay was designed to simultaneously monitor the p53, TGF‐β, NF‐κβ, c‐Myc, and MAPK/JNK signaling pathways. The same synthetic assembly cloning pipeline allows the stitching of numerous other cellular pathway luciferase reporters. Here we present an improved three‐step synthetic assembly protocol to quickly and efficiently generate multiplex hextuple luciferase reporter plasmids for other signaling pathways of interest. This improved assembly protocol provides the opportunity to analyze any five desired pathways at once much more quickly. Protocols are provided on how to prepare DNA components and destination vector plasmids, design synthetic DNA, perform assembly cloning of new transcriptional reporter elements, implement multipartite synthetic assembly cloning of single‐pathway luciferase reporters, and carry out one‐step assembly of final multiplex hextuple luciferase vectors. We present protocols on how to perform multiplex hextuple luciferase in an accompanying Current Protocols in Molecular Biology article. © 2020 Wiley Periodicals LLC.

Basic Protocol 1: Preparation of DNA parts and destination vectors for synthetic assembly cloning

Basic Protocol 2: DNA synthesis and assembly cloning of a typical transcriptional reporter element

Alternate Protocol: DNA synthesis and assembly cloning of a challenging transcriptional reporter element

Basic Protocol 3: Multipartite synthetic assembly cloning of individual pathway luciferase reporters

Basic Protocol 4: One step assembly into final multiplex hextuple luciferase vectors

Support Protocol: Generation of home‐made chemocompetent E. coli DH10B‐T1R cells
Nitrogen forms affect the root characteristic, photosynthesis, grain yield, and nitrogen use efficiency of rice under different irrigation regimes
Authors: Xu Guo‐wei , Jiang Meng‐meng , Lu Da‐ke , Wang He‐zheng , Chen Ming‐can
Published: June 2020

Appropriate irrigation methods and N management can effectively increase the yield and N efficiency of rice (Oryza sativa L.). A soil‐grown experiment was conducted in 2018 and 2019 using Liangeng 7 with different N forms (NH3–N, NH4+ and NO3− mixed 50:50 [50:50], and NO3–N), as well as three irrigation regimes (submerged irrigation [0 kPa], alternate wetting and moderate drying [−20 kPa], and alternate wetting and severe drying [−40 kPa]). Results showed that yield and N agronomic efficiency were maximized at the alternative wetting and moderate dying treatment with NH4NO3 mixed among all treatments. Nitrogen forms in different irrigation regimes had different effects on root characteristic and leaf photosynthesis rate. In submerged irrigation, NH3–N treatment improved root morphology, increased the activities of NH3 assimilation enzymes in roots, and promoted root oxidation and leaf photosynthesis rate at different growth stages compared with other N forms. By contrast, moderate drying interacted with 50:50 and significantly enhanced root length, average root diameter, root volume, root tips, and root oxidation activity and promoted C and N metabolism in root and photosynthesis rate of leaves compared with other N forms under alternate wetting and drying irrigation. Multiple regression analysis showed that root length, the glutamate synthase (GOGAT) activity of roots, and the photosynthetic rate of leaves closely related with high rice yield and efficient N utilization. All these results suggested that improved root morphology and physiology activity, enhanced C and N metabolism, and increased leaf photosynthesis rate through the appropriate regulation of irrigation‐regime interaction with N forms can help to increase the grain yield and N agronomic efficiency of rice.
Selective Electrocatalytic Oxidation of Biomass‐Derived 5‐Hydroxymethylfurfural to 2,5‐Diformylfuran: from Mechanistic Investigations to Catalyst Recovery
Authors: Kisszekelyi Peter , Hardian Rifan , Vovusha Hakkim , Chen Binglin , Zeng Xianhai , Schwingenschlögl Udo , Kupai Jozsef , Szekely Gyorgy
Published: June 2020

Invited for this month′s cover is the group of Gyorgy Szekely at King Abdullah University of Science and Technology (KAUST). The image shows the efficient TEMPO‐based electrocatalytic transformation of biomass‐based C6‐platform chemical HMF to DFF using non‐precious‐metal‐based electrodes in green solvents with nanofiltration‐enabled catalyst recovery. The Full Paper itself is available at 10.1002/cssc.202000453.
How do forest landscapes respond to elevated CO2 and ozone? Scaling Aspen‐FACE plot‐scale experimental results
Authors: Gustafson Eric J. , Miranda Brian R. , Sturtevant Brian R.
Published: June 2020

The Aspen‐FACE (Free‐Air Carbon Enrichment) experiment was an 11‐yr study of the effect of elevated CO2 and ozone (alone and in combination) on the growth productivity of model aspen communities (pure aspen, aspen‐birch, and aspen‐maple) in the field in northern Wisconsin, USA. Uncertainty remains about how these short‐term plot‐level responses might play out at landscape scales where climate change, competition, succession, and disturbances interact with tree‐level responses. In this study, we used a recent physiology‐based approach (PnET‐Succession v3.1) within the forest landscape model LANDIS‐II to scale the site‐scale FACE results to landscape extents by mechanistically accounting for the globally changing drivers of CO2, ozone, temperature, and precipitation. We conducted a factorial simulation experiment to test five hypotheses about the effects of three treatments (CO2 concentration, cumulative ozone exposure, and disturbance). CO2 was clearly the dominant driver of landscape response, with disturbance also having a large effect. Ozone was not a dominant driver of landscape dynamics or total landscape biomass, but its negative effect on mean landscape biomass was nevertheless significant. We found that CO2 mitigation of water stress may not have a major effect on species composition or biomass accumulation. We found that species diversity was somewhat decreased by elevated CO2 as expected, but somewhat increased by O3, contrary to expectations. The spatial pattern of the landscape was minimally affected by the treatments. While rising CO2 concentrations have some mitigating effect on the negative O3 effect on the species studied, additional research is needed to confirm whether researchers and managers can be justified in disregarding O3 as a primary driver of forest dynamics in other ecosystems. Our results also add more support to the growing consensus that projections of climate change effects must include robust, direct links between CO2 and tree growth and competition; temperature effects (as demonstrated elsewhere) appear to be less by comparison.
Bilayer B54, B60, and B62 Clusters in a Universal Structural Pattern
Authors: Pei Ling , Ma Yuan‐Yuan , Yan Miao , Zhang Min , Yuan Rui‐Nan , Chen Qiang , Zan Wen‐Yan , Mu Yue‐Wen , Li Si‐Dian
Published: June 2020

Boron nanoclusters and few‐layer borophenes have received considerable attention in recent years due to their unique structural and bonding patterns. Based on extensive global searches and density‐functional theory calculations, we present herein the possibility of a new series of bilayer medium‐sized boron clusters including C2 B54 (I), C2h B60 (II), and C1 B62 (III) in a universal structural pattern, with one, two, and three B6 hexagonal windows on the waist around a B38 bilayer hexagonal prism at the center, respectively. Detailed orbital and bonding analyses indicate that these three‐dimensional aromatic bilayer clusters follow the σ + π double delocalization bonding pattern, with three or four effective interlayer B–B σ‐bonds formed to further stabilize the system. The IR, Raman, and UV/Vis spectra of the bilayer species are theoretically simulated to facilitate their future spectral characterizations.
A pH‐Switchable Aqueous Organocatalysis with Amphiphilic Secondary Amine–Porphyrin Hybrids
Authors: Arlegui Aitor , Torres Pol , Cuesta Victor , Crusats Joaquim , Moyano Albert
Published: June 2020

A series of amphiphilic 5‐(cyclic‐secondary‐amine)‐10,15,20‐tris(4‐sulfonatophenyl)porphyrins, designed with the aim of using the amphiphilic porphyrin moiety for the modulation of the aggregation state of the compound by the pH of the medium, have been synthesised, and the relationship between their supramolecular behaviour in acidic aqueous media and their organocatalytic activity in Michael and aldol reactions has been investigated. In particular, we have found that the catalytic activity of the pyrrolidine moiety in an amphiphilic isoindoline–porphyrin hybrid for the aldol reaction of cyclohexanone with 4‐nitrobenzaldehyde can be selectively and reversibly switched on and off by adjusting the homogeneity of its solutions through pH variations. The catalysis of the aldol reaction by the secondary amine moiety would otherwise take place regardless of the pH of the medium. We have demonstrated that the aggregation behaviour of these amine–porphyrin hybrids can be also used for the recovery and reutilization of the catalysts.
A novel approach for voltage sag representation in a chemical industry: A case study
Authors: Behera Chinmaya , Banik Abhishek , Goswami Arup Kumar
Published: June 2020

Voltage sag is a major Power Quality issue which may occur at every possible load point. In the industrial sector, its impact is particularly prominent at it is directly related to financial losses. To eliminate or, at least, mitigate voltage sag, the first, and the most crucial, step is to identify the portions of the network which are vulnerable to voltage sag. Therefore, a novel approach is presented in this article to identify the areas within the network, which are more prone to voltage sag. An impedance matrix‐based model followed by Monte Carlo Simulation (MCS) technique is used for the assessment of the voltage sag. This MCS technique is implemented to simulate the number, type, and locations of faults randomly within the system. Then, voltage sag data are collected, and using Bivariate Frequency Distribution, a graphical representation of voltage sag prone buses is developed, which named Voltage Sag Map. The effectiveness of the proposed approach is validated by adopting an industrial distribution system as a case study in this article.
A Novel In Situ Toxicity Identification Evaluation (iTIE) System for Determining which Chemicals Drive Impairments at Contaminated Sites
Authors: Burton G. Allen , Cervi Eduardo Cimino , Meyer Kathryn , Steigmeyer August , Verhamme Edward , Daley Jennifer , Hudson Michelle , Colvin Marienne , Rosen Gunther
Published: June 2020

Human-dominated waterways contain thousands of chemicals. Determining which chemical is the most important stressor is important, yet very challenging. The Toxicity Identification Evaluation (TIE) procedure from the US Environmental Protection Agency uses a series of chemical and physical manipulations to fractionate compounds within a matrix and systematically identify potential toxicants through laboratory bioassay testing. Although this may provide useful information, it lacks ecological realism because it is subject to laboratory-related artifacts and is resource intensive. The in situ Toxicity Identification Evaluation (iTIE) technology was developed to improve this approach and has undergone a number of modifications over the past several years. The novel prototype 3 consists of an array of iTIE ambient water fractionation units. Each unit is connected to a peristaltic pumping system with an organism exposure chamber that receives water from a resin chamber to chemically fractionate test site water. Test organisms included freshwater and marine standard toxicity test species. Postfractionation waters are collected for subsequent chemical analyses. Currently, the resins allow for separation of ammonia, metals, and nonpolar organics; the subsequent toxicity responses are compared between treatments and unfractionated, ambient exposures. The iTIE system was deployed to a depth of 3 m and evaluated in streams and marine harbors. Chemical analyses of water and iTIE chemical sorptive resins confirmed chemical groups causing lethal to sublethal responses. The system proved to be as sensitive or more so than the traditional phase 1 TIE test and required almost half of the resources to complete. This iTIE prototype provides a robust technology that improves stressor–causality linkages and thereby supports strong evidence for ecological risk weight-of-evidence assessments. Environ Toxicol Chem 2020;39:1746–1754. © 2020 SETAC
Moving Beyond p < 0.05 in Ecotoxicology: A Guide for Practitioners
Authors: Erickson Richard A. , Rattner Barnett A.
Published: June 2020

Statistical inferences play a critical role in ecotoxicology. Historically, null hypothesis significance testing (NHST) has been the dominant method for inference in ecotoxicology. As a brief and informal definition of NHST, researchers compare (or “test”) an experimental treatment or observation against a hypothesis of no relationship (the “null hypothesis”) using the collected data to see if the observed values are statistically “significant” given predefined error rates. The resulting probability of observing a value equal to or greater than the observed value assuming the null hypothesis is true is the p value. Criticisms of NHST have existed for almost a century and have recently grown to the point where statisticians, including the American Statistical Association (ASA), have felt the need to clarify the role of NHST and p values beyond their current common use. These limitations also exist in ecotoxicology. For example, a review of the 2010 Environmental Toxicology & Chemistry (ET&C) volume that found many authors did not correctly report p values. We repeated this review looking at the 2019 volume of ET&C. Incorrect reporting of p values still occurred almost a decade later. Problems with NHST and p values highlight the need for statistical inferences besides NHST, something long known in ecotoxicology and the broader scientific and statistical communities. Furthermore, concerns such as these led the executive director of the ASA to recommend against use of “statistical significance” in 2019. In light of these criticisms, ecotoxicologists require alternative methods. We describe some alternative methods including confidence intervals, regression analysis, dose–response curves, Bayes factors, survival analysis, and model selection. Lastly, we provide insights for what ecotoxicology might look like in a post–p value world. Environ Toxicol Chem 2020;39:1657–1669. Published 2020. This article is a U.S. Government work and is in the public domain in the USA.

Abstract

Many alternative methods to null hypothesis significance testing (NHST) and p values exist, and no single method will replace the outsized role of NHST in science and statistical inference. LL2, LL3, LL4 = log logistic 2-, 3-, and 4-parameter models. Image created by Robert Kratt.
Screening-Level Estimates of Environmental Release Rates, Predicted Exposures, and Toxic Pressures of Currently Used Chemicals
Authors: van de Meent Dik , de Zwart Dick , Posthuma Leo
Published: June 2020

We describe a procedure to quantify emissions of chemicals for environmental protection, assessment, and management purposes. The procedure uses production and use volumes from registration dossiers and combines these with Specific Environmental Release Category data. The procedure was applied in a case study. Emission estimations were made for chemicals registered under the European Union chemicals regulations for industrial chemicals (Registration, Evaluation, Authorisation and Restriction of Chemicals [REACH]) and for the active ingredients of medicines and crop protection products. Emissions themselves cannot be validated. Instead, emission estimates were followed by multimedia fate modeling and mixture toxic pressure modeling to arrive at predicted environmental concentrations (PECs) and toxic pressures for a typical European water body at steady state, which were compared with other such data. The results show that screening-level assessments could be performed, and yielded estimates of emissions, PECs, and mixture toxic pressures of chemicals used in Europe. Steady-state PECs agreed fairly well with measured concentrations. The mixture toxic pressure at steady state suggests the presence of effects in aquatic species assemblages, whereby few compounds dominate the predicted impact. The study shows that our screening-level emission estimation procedure is sufficiently accurate and precise to serve as a basis for assessment of chemical pollution in aquatic ecosystems at the scale of river catchments. Given a recognized societal need to develop methods for realistic, cumulative exposures, the emission assessment procedure can assist in the prioritization of chemicals in safety policies (such as the European Union REACH regulation), where “possibility to be used safely” needs to be demonstrated, and environmental quality policies (such as the European Union Water Framework Directive), where “good environmental quality” needs to be reached. Environ Toxicol Chem 2020;39:1839–1851. © 2020 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.

Abstract

Environmental decision support requires attention for more than 350 000 chemicals and their mixtures. Any assessment would ask for assessment of Drivers and Pressures (emissions) and then Status and Impacts, to steer the societal Responses (according to the Drivers, Pressures, State, Impact, and Response [DPSIR] model, causal analysis).
Infochemicals Influence Neonicotinoid Toxicity—Impact in Leaf Consumption, Growth, and Predation of the Amphipod Gammarus fossarum
Authors: Bundschuh Mirco , Zubrod Jochen P. , Klöttschen Simon , Englert Dominic , Schulz Ralf
Published: June 2020

Infochemicals act as inter- or intraspecific messengers. The literature suggests complex interactions between infochemicals (mainly predator cues) and chemical (e.g., pesticide) effects, with their direction and magnitude depending on the cue origin, pesticide identity, and test species. With the present study we assessed the impact of alarm cues alone and in combination with the neonicotinoid insecticide thiacloprid on leaf consumption, predation on Baetis nymphs, and dry weight of the amphipod Gammarus fossarum. Alarm cues (ground gammarids) and thiacloprid alone decreased gammarid leaf consumption with increasing intensities. At a defined alarm cue intensity, which alone did not cause a significant reduction in gammarid feeding, thiacloprid-induced feeding effects were additive. During an experiment targeting gammarid predation on Baetis nymphs (120 h), thiacloprid and alarm cues alone did increase and reduce predation significantly, respectively. Moreover, alarm cues led to a lower final gammarid dry weight. However, alarm cues did not affect response variables during a second predation experiment performed at a higher thiacloprid concentration (2 vs 0.75 µg/L). This discrepancy in alarm cue effects highlights either a varying susceptibility of the test species to these cues among experiments or that cue quality is fluctuating. Thus, the present study highlights a considerable variability in the individual and interactive effects of infochemicals and chemical stressors on aquatic biota, an insight relevant in the assessment of multiple stressors. Environ Toxicol Chem 2020;39:1755–1764. © 2020 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.
Mathematical modeling for the prediction of some quality parameters of white rice based on the strength properties of samples using response surface methodology (RSM)
Authors: Fazeli Burestan Nasrollah , Afkari Sayyah Amir Hossein , Taghinezhad Ebrahim
Published: June 2020

One of the major problems in predicting the quality properties of rice is that conducting experiments in the food industry can be highly expensive. The objective of this study was to predict some quality properties in varieties (Domsiah, Hashemi, Dorfak, and Kadus) via compression test at moisture levels 9 and 14% w.b. Based on historical data design, RSM was used to model and estimate of dependent variables (amylose (AC) and protein content (PC), gelatinization temperature, gel consistency GC), minimum (Min.V), final (FV), breakdown (BDV) and setback viscosity (SBV), peak time (PT) and pasting temperature (Pa.T)) through independent variables (the rate of force, deformation, rupture energy, tangent, and secant modulus). An ANOVA test showed that models were significant (p < 0.05). The most appropriate model for response variables prediction of AC and GC (Kadus 14%), PC (Domsiah 9%), Min.V, FV, and SBV (Dorfak 9%), BDV (Dorfak 14%), PT (Hashemi 14%), and Pa.T (Kadus 9%) was

as 0.86, 0.85, 0.93, 0.955, 0.953, 0.94, 0.94, 0.86, and 0.91, respectively, with the most appropriate optimal values as 23.52%, 48, 10%, 164.95 RVU, 304.12 RVU, 162.66 RVU, 64.52 RVU, 6.09 min, and 92.45°C and desirability as 0.91, 0.95, 0.95, 0.80, 0.89, 0.83, 0.84, 0.89, and 0.96, respectively. The optimal values of the independent variables have a decreasing trend, and the optimal values of the response variables are proportional to the optimal conditions. The results indicated that the RSM could be quite useful in the optimization of the models developed for predicting the rice quality properties.
Novel morphological and genetic features of fumarate hydratase deficient renal cell carcinoma in HLRCC syndrome patients with a tailored therapeutic approach
Authors: Wyvekens Nicolas , Valtcheva Nadejda , Mischo Axel , Helmchen Birgit , Hermanns Thomas , Choschzick Matthias , Hötker Andreas M. , Rauch Anita , Mühleisen Beda , Akhoundova Dilara , Weber Achim , Moch Holger , Rupp Niels J.
Published: June 2020

The hereditary leiomyomatosis and renal cell carcinoma syndrome (HLRCC) is defined by germline mutations in the fumarate hydratase (FH) gene and associated with leiomyomas and aggressive renal cell carcinomas with FH deficiency. Here, we comprehensively characterize two new patients with HLRCC syndrome on a morphological, immunohistochemical and genetic level. The patients developed aggressive HLRCC syndrome‐associated RCCs, uterine leiomyomas and dermal leiomyomas. One HLRCC syndrome‐associated RCC exhibited an unusual morphology with accumulation of “colloid‐like” cytoplasmic inclusions, which might serve as a novel sentinel feature to trigger further testing. This case showed partially retained FH expression, initially hampering correct diagnosis. Comprehensive next‐generation sequencing analyses of HLRCC syndrome‐associated RCC and leiomyomas in our patients revealed divergent genetic changes in the FH gene in different tumors from the same patient. While all leiomyomas (uterine and cutaneous) showed a FH loss of heterozygosity (LOH) as a wildtype allele inactivating event, one HLRCC‐RCC showed a second, undescribed NM_000143.3; c.947C>T; p.Ala316Val FH mutation accompanying the preexisting splice site mutation c.378+2T>C. In the other HLRCC syndrome‐associated RCC, the FH mutation (NM_000143.3; c.462T>G; p.Asn154Lys with a somatic LOH) represents another variant of unknown significance that we link to HLRCC ‐ and thus classify as likely pathogenic. Due to the specific diagnosis of metastatic HLRCC syndrome‐associated RCC, both cases were treated in first line with bevacizumab/erlotinib and showed remarkable and long lasting responses. These findings allow new morphological and molecular insights into the biology of the HLRCC syndrome, corroborate the “second hit” hypothesis of tumor formation in HLRCC patients and may promote a distinct therapeutic approach.
Favorable pregnancy outcome for a patient with Robert's uterus, bicornuate uterus, and ipsilateral renal agenesis
Authors: Liu Yuli , Yang Ying , Duan Jie , Liu Lu , Zhang Wan , Wang Yan
Published: June 2020

A case of a patient diagnosed with hybrid Robert's uterus and bicornuate uterus, and unique ipsilateral renal agenesis, who successfully delivered a baby after surgery.
Port site hernia at the robotic arm port after robotic‐assisted laparoscopic radical prostatectomy
Authors: Ogasa Taiki , Nagata Masayoshi , Koyasu Hiroki , China Toshiyuki , Kitamura Kosuke , Wakumoto Yoshiaki , Muto Satoru , Horie Shigeo
Published: June 2020

Introduction

Complications unique to laparoscopic surgery have been reported, including port site hernia. We experienced a case of port site hernia in the robotic right‐hand port site measuring 8 mm in diameter after robotic‐assisted laparoscopic radical prostatectomy.

Case presentation

A 56‐year‐old man was indicated a high prostate–specific antigen level of 37.8 ng/ml. Subsequent prostate biopsy revealed adenocarcinoma with a Gleason score of 4 + 4. The patient underwent robotic‐assisted laparoscopic radical prostatectomy in Juntendo Hospital. Although his postoperative recovery was generally good, the patient complained of sudden nausea and acute abdominal pain. A contrast computed tomography scan showed an ileus due to a hernia occurring at the robotic right‐hand port, the da Vinci Arm I port. We released incarceration under laparoscopic procedure.

Conclusion

Since the port diameter is relatively small in robot‐assisted surgery, port site hernias are expected to be rare. However, careful attention should be paid to the positional deviation of the remote center.
Proteome profiling of gestational diabetes mellitus at 16‐18 weeks revealed by LC‐MS/MS
Authors: Liu Xiaoting , Sun Jingru , Wen Xinyu , Duan Jinyan , Xue Dandan , Pan Yuling , Sun Jinghua , Zhang Wei , Cheng Xiaoliang , Wang Chengbin
Published: June 2020

Background

The practices used to diagnose gestational diabetes mellitus (GDM) could only be carried out around the time of detectable symptoms, and predictive capacity is little.

Methods

LC‐MS/MS was conducted to explore overview proteomics for GDM complicated pregnant woman at 16‐18 gestation weeks, while normal pregnant for control. Enzyme‐linked immunosorbent assay was further applied in an independent cohort of 15 GDM cases and 15 controls for verification.

Results

The results indicated that 24 protein expression levels were significantly changed in GDM group samples, and inflammation, oxidative stress, insulin resistance, blood coagulation, and lipid homeostasis were associated with GDM. The abnormal expression of CRP and IGFBP2 was verified in the first‐trimester maternal plasma in women who subsequently developed GDM.

Conclusions

This study not only identified 24 potential predictive biomarkers for GDM also provided a global overview of protein rearrangements induced by GDM.
Cu‐Al mixed oxide derived from layered double hydroxide as an efficient catalyst for continuous‐flow reductive amination of aromatic aldehydes
Authors: Nuzhdin Alexey L , Bukhtiyarova Marina V , Bukhtiyarova Galina A
Published: June 2020

BACKGROUND

Secondary amines are important intermediates in the manufacture of pharmaceuticals and other valuable chemicals. Hence, there is a continuing interest in cost‐effective and environmentally friendly methods for producing these compounds. Reductive amination of aldehydes or ketones with primary amines over heterogeneous metal catalysts is an attractive approach due to the use of inexpensive and environmentally benign molecular hydrogen as a reducing agent.

RESULTS

Various secondary amines were obtained by two‐step reductive amination of benzaldehyde derivatives and furfural with primary amines. The condensation of aromatic aldehydes with amines at room temperature in low water methanol gives imines, which are then hydrogenated in a flow reactor over CuAlOx catalyst derived from layered double hydroxide. This process does not require isolation and purification of intermediate imines and can be utilized to obtain several secondary amines in good to excellent yield. The time‐dependent study showed that CuAlOx catalyst demonstrates excellent stability in imine hydrogenation.

CONCLUSION

An environmentally friendly procedure has been developed for the synthesis of secondary amines through a reductive amination of aromatic aldehydes with primary amines over Cu‐based catalyst. This procedure presents a novel way for the sustainable production of secondary amines. © 2020 Society of Chemical Industry