bluuebunny/crossref_metadata_2025 huggingface dataset:
Multifunctional E‐Textiles Based on Biological Phytic Acid‐Doped Polyaniline/Protein Fabric Nanocomposites
Authors: Wang Yuting , Zhang Xu , Cao Jie , Huang Xin , Zhang Xinxing
Published: April 2021

Flexible sensors are the footstone of the internet‐of‐things as they combine one with the real world. However, to date, it's still a challenge to fabricate multifunctional and reliable sensors with ease of approach and eco‐friendly materials. Herein, a multifunctional electronic textile based on biological phytic acid‐doped hierarchically structured polyaniline/protein fabric nanocomposites, is presented. Benefiting from its property of transition in doping and de‐doping state, the E‐textile exhibits practicability in human‐machine interactions, environment monitoring, and flame retardance. Owing to the construction of microfibers conductive network, the E‐textile presents high strain sensitivity and ultralow detection limit (0.1% of strain) for monitoring tiny‐human motions accurately. Meanwhile, it exhibits speedy response to ammonia (1.3 s) and excellent flame retardance which can work steadily after the fire treatment. This novel and sustainable strategy of preparing high‐performance devices with bio‐materials broaden the opportunities for the development of eco‐friendly functional materials and devices.
Compositional Engineering of Hf‐Doped InZnSnO Films for High‐Performance and Stability Amorphous Oxide Semiconductor Thin Film Transistors
Authors: Park Jin‐Hyeok , Seok Hae‐Jun , Kim Chan‐Hwi , Jung Sung Hyeon , Cho Hyung Koun , Kim Han‐Ki
Published: April 2021

The Hf‐doped indium zinc tin oxide (Hf:InZnSnO) channel for high performance and stable transparent thin film transistors (TFTs) is developed by using a simultaneous cosputtering of InZnSnO and HfO2 targets. The effects of In and Hf composition in Hf:InZnSnO channel on the performance and stability under bias stress for the Hf:InZnSnO channel‐based TFTs are investigated. Herein, the In cations enhance the electrical properties, while the Hf cations reduce the oxygen vacancies in the Hf:InZnSnO channel layer. Adjusting the atomic ratio of In of the InZnSnO target improves the performance of the Hf:InZnSnO‐based TFTs, while introducing an adequate amount of HfO2 improves the bias stabilities and hysteresis characteristics of the Hf:InZnSnO‐based TFTs. The transparent TFT with optimized Hf:InZnSnO channel, with a stoichiometry of Hf0.27In25.96Zn6.99Sn6.16O60.62, that is cosputtered at RF power of 100 W applied to InZnSnO target (In:Zn:Sn = 4:1:1 at%), and RF power of 50 W applied to HfO2 target exhibits a field effect mobility of 11.84 cm2 V−1 s−1 and low shift of threshold voltage of less than 2.5 V under bias stress for 3000 s. The high performance and stability of the Hf:InZnSnO channel‐based TFTs demonstrate the feasibility of transparent TFTs‐related next‐generation display applications.
Host tree traits in pasture areas affect forest and pasture specialist epiphyte species differently
Authors: Elias João P. C. , Mortara Sara R. , Nunes‐Freitas André F. , van den Berg Eduardo , Ramos Flavio N.
Published: April 2021

Premise

Epiphytes have commensal relationships with their host trees. Besides the influence of tree traits, little has been discussed concerning the ecology of epiphytes in disturbed habitats (e.g., pasture). We herein tested whether the occurrences of pasture and forest specialist epiphytes in pastures are affected differently by tree traits. We hypothesized that (H1) the richness and abundance of generalist epiphytes would be positively associated with area availability; (H2) the richness and abundance of forest epiphyte species would be associated both with (H2.a) area availability and (H2.b) tree traits related to higher seed adherence, and/or (H2.c) less severe habitat (e.g., high humidity and more shade).

Methods

We sampled 9567 epiphyte individuals from 16 species on 759 scattered remnant trees. The epiphyte species were divided into two ecological groups: forest specialists and pasture specialists. We evaluated four host tree traits: two related to tree size (crown area and trunk diameter) and two related to habitat type (crown leaf density and bark rugosity).

Results

The richness and abundance of both pasture and forest specialists were positively related with tree size. However, the abundance of pasture specialists was negatively related with crown leaf density, whereas richness of forest epiphytes was positively related with bark rugosity.

Conclusions

Large scattered trees tend to present higher richness and abundance of both pasture and forest specialist epiphytes compared to the smaller trees. However, high crown leaf density limits abundance of pasture specialist epiphytes, whereas rugose bark increases the richness of forest epiphytes.
Ultrawide Photonic Bandgap and Ultrastrong Photonic Localization Produced by Series of Periodic Networks
Authors: Xu Xiaohui , Yang Xiangbo , Deng Dongmei , Liu Hongzhan , Wei Zhongchao
Published: April 2021

A series of periodic networks is designed, in which all of the unit cells construct a series of fractal triangles, and their extraordinary optical characteristics for producing ultrawide photonic bandgap (PBG) and ultrastrong photonic localization are investigated. The results indicate that with increasing fractal generation, the number of equivalent triangular loops increases exponentially, and consequently the gap–midgap ratio of the PBG produced by the networks with the integer waveguide length ratio of 1:2 enlarges rapidly and tends to the limit at 200%. For the networks with the noninteger waveguide length ratio of (where ), an extremely narrow passband occurs in the middle of the wide PBG. Furthermore, the ultrastrong photonic localization is generated when the electromagnetic wave with the frequency of the all‐transmission peak in the ultranarrow passband propagates in the networks. This type of fractal triangular networks may have applications to design all‐optical devices, such as highly sensitive optical filters, highly sensitive all‐optical switches, and high‐performance photonic energy‐storage devices.
Stimuli‐Responsive Topological Transformation of a Molecular Borromean Ring via Controlled Oxidation of Thioether Moieties
Authors: Zhang Hai‐Ning , Yu Wei‐Bin , Lin Yue‐Jian , Jin Guo‐Xin
Published: April 2021

A Cp*‐Rh based D‐shaped binuclear metallacycle and a template‐free molecular Borromean ring (BR) were obtained in high yield using the semi‐rigid thioether dipyridyl ligand 1,4‐bis[(pyridin‐4‐ylthio)methyl]benzene (Bptmb). The topological transformation from a binuclear metallacycle and a BR to tetranuclear metallacycles was realized via the controlled oxidation of thioethers. The strategy used in this work can be regarded as a new form of stimuli‐responsive post‐synthesis modification (PSM).
Discovery of First Magnesium Fluorooxoborate with Stable Fluorine Terminated Framework for Deep‐UV Nonlinear Optical Application
Authors: Xia Ming , Li Fuming , Mutailipu Miriding , Han Shujuan , Yang Zhihua , Pan Shilie
Published: April 2021

The generated light can be tuned to cover almost the entire spectral range from deep‐ultraviolet to terahertz wavelengths by utilizing the nonlinear optical crystals with a simple frequency doubling process. Among them, the discovery of novel candidates for the production of deep‐ultraviolet light is by extension a great challenge toward realizing the vast potential. Actually, the availability for this process mainly depends on whether the critical performance can be well coexisted in one practical crystal. Herein, the first magnesium fluorooxoborate MgB5O7F3 was synthesized as a new competitive candidate for deep‐ultraviolet nonlinear optical application. It has a sufficiently large nonlinearity and a deep‐ultraviolet phase matching wavelength, indicating that it holds great potential for the production of coherent light below 200 nm. The critical performance enhancement of MgB5O7F3 when compared with its isomorphic phases was demonstrated and discussed. More importantly, we proposed that fluorooxoborate system with the general formula of MB5O7F3 (M=divalent metal) possesses stable fluorine terminated framework, which makes them tend to retain their crystallized space groups unchanged.
Titanocene‐Catalyzed [2+2] Cycloaddition of Bisenones and Comparison with Photoredox Catalysis and Established Methods
Authors: Zhang Zhenhua , Stückrath Julius B. , Grimme Stefan , Gansäuer Andreas
Published: April 2021

Cp2Ti(TFA) is a broadly applicable catalyst for the [2+2] cycloaddition of bisenones by inner‐sphere electron transfer. The attractiveness of this mechanism is shown by comparison with outer‐sphere ET methods. DFT calculations show that the reaction proceeds through a unique unfavorable 5‐exo (the rate‐determining step) and a favorable 4‐exo cyclization.
Optimizing Charge Transfer and Out‐Coupling of A Quasi‐Planar Deep‐Red TADF Emitter: towards Rec.2020 Gamut and External Quantum Efficiency beyond 30 %
Authors: Li Zhe , Yang Dezhi , Han Chunmiao , Zhao Bingjie , Wang Huiqin , Man Yi , Ma Peng , Chang Peng , Ma Dongge , Xu Hui
Published: April 2021

Herein, we report a deep‐red TADF emitter pCNQ–TPA, composed of quinoxaline‐5,8‐dicarbonitrile (pCNQ) acceptor and triphenylamine (TPA) donor. pCNQ–TPA supported its OLED with desired CIE coordinates of (0.69, 0.31) and the record maximum external quantum efficiency of 30.3 %, which is the best red TADF diode with Rec.2020 gamut for UHDTV. It is showed that through tuning pCNQ–TPA doping concentration, intra‐ and inter‐molecular charge transfer are balanced to synchronously improve emission color saturation and TADF radiation, and remedy aggregation‐induced quenching, rendering photoluminescence quantum yield (PLQY) reaching 90 % for deep‐red emission peaked at ≈690 nm. Quasi‐planar structure further endows pCNQ–TPA with an improved horizontal ratio of emitting dipole orientation, which increases light out‐coupling ratio to 0.34 for achieving the state‐of‐the‐art device efficiencies.
Green and sustainable palladium nanomagnetic catalyst stabilized by glucosamine‐functionalized Fe3O4@SiO2 nanoparticles for Suzuki and Heck reactions
Authors: Eslahi Hassan , Sardarian Ali Reza , Esmaeilpour Mohsen
Published: April 2021

A novel magnetic and heterogeneous palladium‐based catalyst stabilized by glucosamine‐functionalized magnetic Fe3O4@SiO2 nanoparticle was synthesized. The strategy relies on the covalently bonding of glucosamine to cyanuric chloride‐functionalized magnetic nanoparticles followed by complexation with palladium. The structure of magnetic nanocatalyst was fully determined by FT‐IR, XRD, DLS, FE‐SEM, TEM, ICP, UV‐Vis, TGA, VSM, and EDX. The obtained results confirmed that the palladium nanoparticles stabilized by glucosamine immobilized onto the magnetic support exhibited high activity in cross‐coupling reactions of Suzuki‐Miyaura and Mizoroki‐Heck. Various aryl halides were coupled with arylboronic acid (Suzuki cross‐coupling reaction) and olefins (Heck reactions) under the green conditions to provide corresponding products in high to excellent yields. Interestingly, the catalyst can be easily isolated from the reaction media by magnetic decantation and can subsequently be applied for consecutive reaction cycles (at least seven times) with no notable reduction in the catalytic activity.
A novel copper framework with amino tridentate N‐donor ligand as heterogeneous catalyst for ring opening of epoxides
Authors: Huang Zi‐Qing , Xu Zou‐Hong , Liu Xiao‐Hui , Zhao Yue , Wang Peng , Liu Zhi‐Qiang , Sun Wei‐Yin
Published: April 2021

A novel metal–organic framework (MOF) [Cu3L(2,6‐NDC)2]·0.5DMF (MOF‐Cu‐1) was synthesized by solvothermal reaction of copper nitrate trihydrate with 2,6‐naphthalenedicarboxylic acid (2,6‐H2NDC) and amino tridentate N‐donor containing ligand of N1‐(4‐(1H‐imidazol‐1‐yl)benzyl)‐N1‐(2‐aminoethyl)ethane‐1,2‐diamine (L). MOF‐Cu‐1 is a three‐dimensional (3D) framework with one‐dimensional (1D) channels. Because of the high stability of the framework and the existence of amino functional groups, MOF‐Cu‐1 presents excellent heterogeneous catalytic activity for ring‐opening reaction of epoxides by amines and reusability for four cycles with negligible loss of efficiency.
Thermally stable collagen from Piranha and Rohu with improved physical, biochemical, and morphological properties
Authors: Paul Esther Jemima , Padmapriya B.
Published: April 2021

Collagen is the most common structural protein pertinent to the skin and other tissues in humans. The market for collagen extends from food, cosmetics to therapeutics and is estimated to be $6.63 billion by 2025. Piranha and Rohu are some of the primarily consumed fish varieties in South India and the extraction of collagen from the scales of Piranha is reported for the first time through this study. Physical, biochemical, and morphological properties of the collagen extracted were compared with a freshwater variant, Rohu. The UV, IR spectra, amino acid, SDS PAGE analysis confirmed the presence of triple helical native conformation. Further, higher degree of solubility was observed at low pH and salt concentrations. The Td was 38.27 and 37.4°C and Tm was 92.37 and 94.04°C for the scale collagen of Piranha and Rohu respectively and was comparable to bovine sources. Electron micrograph presented loose, parallel oriented long fibers with interconnected fibrils. Hence the collagen extracted, having retained the helical conformation and higher thermal stability, can be a safe alternative for various biomedical applications.
Biological and ecological traits of Bathynomus giganteus and Bathynomus miyarei (Crustacea: Isopoda): Contribution to the conservation of deep‐sea in southern Brazil
Authors: Boos Harry , Scalco Allan Cesar Silva , Araujo Paula Beatriz
Published: April 2021

This study aimed to determine biological and distributional aspects of deep‐sea giant isopods Bathynomus giganteus and Bathynomus miyarei to assess their extinction risk.

Bathynomus giganteus (663 specimens) and B. miyarei (649 specimens) were collected during five research cruises involving 265 h of sampling effort during 32 fishing operations of circular pots, baited traps, ranging from 400 and 1,000 m deep, between 26 and 29°S adjacent to the Brazilian coast.

A trend towards larger, sexually mature animals in shallower regions was observed for both species, and depth was the most important environmental variable influencing the animals’ distribution.

Bathynomus giganteus were collected between 600 m and 1,000 m depth, while the highest densities of B. miyarei were at shallower depths, between 400 and 600 m.

The sex ratio was equal for both B. giganteus and B. miyarei for different seasons, latitudes and bathymetries.

The sexual maturity of B. giganteus was estimated at 340–345 mm total length for males and between 280–290 mm for females. Bathynomus miyarei males’ sexual maturity was estimated in the 225–230 mm size class.

Bathynomus giganteus showed reproductive activity throughout the year.

The longevity of B. giganteus was estimated at 6 years for males and 7.7 years for females. The longevity of B. miyarei was estimated at 9 years for males and 6 years for females.

Extinction risk assessment for B. giganteus, which has a greater latitudinal and bathymetric distribution, was evaluated as Least Concern. However, B. miyarei was evaluated in the Data Deficient category.
Deconstructing the Gestalt: New concepts and tests of homology, as exemplified by a re‐conceptualization of “microstomy” in squamates
Authors: Strong Catherine R. C. , Scherz Mark D. , Caldwell Michael W.
Published: April 2021

Snakes—a subset of lizards—have traditionally been divided into two major groups based on feeding mechanics: “macrostomy,” involving the ingestion of proportionally large prey items; and “microstomy,” the lack of this ability. “Microstomy”—considered present in scolecophidian and early‐diverging alethinophidian snakes—is generally viewed as a symplesiomorphy shared with non‐snake lizards. However, this perspective of “microstomy” as plesiomorphic and morphologically homogenous fails to recognize the complexity of this condition and its evolution across “microstomatan” squamates. To challenge this problematic paradigm, we formalize a new framework for conceptualizing and testing the homology of overall character complexes, or “morphotypes,” which underlies our re‐assessment of “microstomy.” Using micro‐computed tomography (micro‐CT) scans, we analyze the morphology of the jaws and suspensorium across purported “microstomatan” squamates (scolecophidians, early‐diverging alethinophidians, and non‐snake lizards) and demonstrate that key components of the jaw complex are not homologous at the level of primary character state identity across these taxa. Therefore, rather than treating “microstomy” as a uniform condition, we instead propose that non‐snake lizards, early‐diverging alethinophidians, anomalepidids, leptotyphlopids, and typhlopoids each exhibit a unique and nonhomologous jaw morphotype: “minimal‐kinesis microstomy,” “snout‐shifting,” “axle‐brace maxillary raking,” “mandibular raking,” and “single‐axle maxillary raking,” respectively. The lack of synapomorphy among scolecophidians is inconsistent with the notion of scolecophidians representing an ancestral snake condition, and instead reflects a hypothesis of the independent evolution of fossoriality, miniaturization, and “microstomy” in each scolecophidian lineage. We ultimately emphasize that a rigorous approach to comparative anatomy is necessary in constructing evolutionary hypotheses that accurately reflect biological reality.
Bio‐based Poly(hydroxy urethane)s: Synthesis and Pre/Post‐Functionalization
Authors: Mhd. Haniffa Mhd. Abd. Cader , Munawar Khadija , Ching Yern Chee , Illias Hazlee Azil , Chuah Cheng Hock
Published: April 2021

New and emerging demand for polyurethane (PU) continues to rise over the years. The harmful isocyanate binding agents and their integrated PU products are at the height of environmental concerns, in particular PU (macro and micro) pollution and their degradation problems. Non‐isocyanate poly(hydroxy urethane)s (NIPUs) are sustainable and green alternatives to conventional PUs. Since the introduction of NIPU in 1957, the market value of NIPU and its hybridized materials has increased exponentially in 2019 and is expected to continue to rise in the coming years. The secondary hydroxyl groups of these NIPU′s urethane moiety have revolutionized them by allowing for adequate pre/post functionalization. This minireview highlights different strategies and advances in pre/post‐functionalization used in biobased NIPU. We have performed a comprehensive evaluation of the development of new ideas in this field to achieve more efficient synthetic biobased hybridized NIPU processes through selective and kinetic understanding.
Avoiding pitfalls when modeling removal of per‐ and polyfluoroalkyl substances by anion exchange
Authors: Haupert Levi M. , Pressman Jonathan G. , Speth Thomas F. , Wahman David G.
Published: April 2021

Per‐ and polyfluoroalkyl substances (PFAS) are receiving a great deal of attention from regulators, water utilities, and the general public. Anion‐exchange resins have shown high capacities for removal of these substances from water, but there is currently a paucity of ion‐exchange treatment models available to evaluate performance. In this work, important theoretical and practical considerations are discussed for modeling PFAS removal from drinking water using gel‐type, strong‐base anion‐exchange resin in batch and column processes. Several important limitations found in the literature preclude movement toward model development, including the use of inappropriate isotherms, inappropriate kinetic assumptions, and experimental conditions that are not relevant to drinking water conditions. Theoretical considerations based on ion‐exchange fundamentals are presented that will be of assistance to future researchers in developing models, designing batch and column experiments, and interpreting results of batch and column experiments.
Lactic acid production: Utilization of yam peel hydrolysate as a substrate using Rhizopus orysae in kinetic studies
Authors: Ajala E. Olawale , Ajala Mary A. , Onoriemu Oluwatobi O. , Akinpelu Sunday G. , Bamidele Saka H.
Published: April 2021

The prospect of utilizing yam peel hydrolysate (YPH) as a carbon source for lactic acid (LA) production using Rhizopus orysae was investigated in batch surface and submerged fermentation processes. The kinetics of biomass growth, substrate utilization and LA production were studied using models of modified Luedeking–Piret, logistic and simple Luedeking–Piret equations, respectively, for the surface and submerged processes. The YPH containing 80 g L−1 of reducing sugars (glucose, xylose, ribose and others) was obtained by acid hydrolysis (H2SO4) of 100 g L−1 of yam peel and used for fermentation. The LA yield from the YPH was 80.03% and 75.63% for the surface and submerged fermentation, respectively. These values were higher than those of synthetic glucose syrup (SGS), which were 77.36% and 38.96% for surface and submerged fermentation, respectively. The models were satisfactory for the fermentation processes with high accuracy of R2 ((0.89 to 0.96), (0.95 to 0.99) and (0.86 to 0.99)) for biomass growth, substrate (SGS/YPH) utilization and LA production, respectively. The models also elucidated that the fermentation process was growth associated (α) instead of non‐growth associated (β) because the value of α/β was greater than 1. This justified the other kinetic parameters obtained for the growth phase. Therefore, Rhizopus oryzae effectively converted YPH to LA with a high yield and purity. © 2021 Society of Industrial Chemistry and John Wiley & Sons Ltd
Gastroschisis in Ontario, Canada: 2012–2018
Authors: Bourque Danielle K. , Meng Lynn , Dougan Shelley , Momoli Franco , Riddell Catherine , Walker Mark , Armour Christine M.
Published: April 2021

Background

Gastroschisis is a congenital anomaly of the abdomen in which the intestines are found outside of the body at birth. While no clear causative factors have been identified, it is strongly associated with young maternal age. Other reported associations include low maternal socioeconomic status, low maternal body mass index (BMI), and smoking.

Methods

This is a retrospective review of epidemiologic data relating to cases of gastroschisis in Ontario from 2012‐2018 in the Better Outcomes Registry & Network (BORN) Ontario database, which is the province's prescribed maternal‐newborn registry. We describe the epidemiology of gastroschisis in Ontario with respect to birth prevalence, maternal age, health, exposures, and geography.

Results

The birth prevalence of gastroschisis is 2.31 cases/10,000 births. There was no apparent change in birth prevalence over the study period and there was no difference between male and female infants. Gastroschisis was associated with younger maternal ages and was inversely correlated with maternal BMI. Gastroschisis was associated with first completed pregnancy. Maternal diabetes was associated with a lower birth prevalence of gastroschisis than average. Mothers of babies with gastroschsis were more likely to report use of tobacco, alcohol, and drugs during pregnancy than those without gastroschisis, with marijuana use showing the largest increase in birth prevalence of gastroschisis. Mothers living in rural areas were more likely to have a baby with gastroschisis than those in urban centers, even after controlling for maternal age.

Conclusions

This Ontario registry study reveals that mothers with babies with gastroschisis are more likely to be young and thin, live in rural areas, and report prenatal smoking, alcohol use, and drug use than women whose pregnancies do not have gastroschsis.
Combining biomarkers by maximizing the true positive rate for a fixed false positive rate
Authors: Meisner Allison , Carone Marco , Pepe Margaret S. , Kerr Kathleen F.
Published: April 2021

Biomarkers abound in many areas of clinical research, and often investigators are interested in combining them for diagnosis, prognosis, or screening. In many applications, the true positive rate (TPR) for a biomarker combination at a prespecified, clinically acceptable false positive rate (FPR) is the most relevant measure of predictive capacity. We propose a distribution‐free method for constructing biomarker combinations by maximizing the TPR while constraining the FPR. Theoretical results demonstrate desirable properties of biomarker combinations produced by the new method. In simulations, the biomarker combination provided by our method demonstrated improved operating characteristics in a variety of scenarios when compared with alternative methods for constructing biomarker combinations. Thus, use of our method could lead to the development of better biomarker combinations, increasing the likelihood of clinical adoption.
svReg: Structural varying‐coefficient regression to differentiate how regional brain atrophy affects motor impairment for Huntington disease severity groups
Authors: Kim Rakheon , Müller Samuel , Garcia Tanya P.
Published: April 2021

For Huntington disease, identification of brain regions related to motor impairment can be useful for developing interventions to alleviate the motor symptom, the major symptom of the disease. However, the effects from the brain regions to motor impairment may vary for different groups of patients. Hence, our interest is not only to identify the brain regions but also to understand how their effects on motor impairment differ by patient groups. This can be cast as a model selection problem for a varying‐coefficient regression. However, this is challenging when there is a pre‐specified group structure among variables. We propose a novel variable selection method for a varying‐coefficient regression with such structured variables and provide a publicly available R package svreg for implementation of our method. Our method is empirically shown to select relevant variables consistently. Also, our method screens irrelevant variables better than existing methods. Hence, our method leads to a model with higher sensitivity, lower false discovery rate and higher prediction accuracy than the existing methods. Finally, we found that the effects from the brain regions to motor impairment differ by disease severity of the patients. To the best of our knowledge, our study is the first to identify such interaction effects between the disease severity and brain regions, which indicates the need for customized intervention by disease severity.
Robotic integration enables autonomous operation of laboratory scale stirred tank bioreactors with model‐driven process analysis
Authors: Morschett Holger , Tenhaef Niklas , Hemmerich Johannes , Herbst Laura , Spiertz Markus , Dogan Deniz , Wiechert Wolfgang , Noack Stephan , Oldiges Marco
Published: April 2021

Given its geometric similarity to large‐scale production plants and the excellent possibilities for precise process control and monitoring, the classic stirred tank bioreactor (STR) still represents the gold standard for bioprocess development at a laboratory scale. However, compared to microbioreactor technologies, bioreactors often suffer from a low degree of process automation and deriving key performance indicators (KPIs) such as specific rates or yields often requires manual sampling and sample processing. A widely used parallelized STR setup was automated by connecting it to a liquid handling system and controlling it with a custom‐made process control system. This allowed for the setup of a flexible modular platform enabling autonomous operation of the bioreactors without any operator present. Multiple unit operations like automated inoculation, sampling, sample processing and analysis, and decision making, for example for automated induction of protein production were implemented to achieve such functionality. The data gained during application studies was used for fitting of bioprocess models to derive relevant KPIs being in good agreement with literature. By combining the capabilities of STRs with the flexibility of liquid handling systems, this platform technology can be applied to a multitude of different bioprocess development pipelines at laboratory scale.
Modeling the impact of amino acid substitution in a monoclonal antibody on cation exchange chromatography
Authors: Saleh David , Hess Rudger , Ahlers‐Hesse Michelle , Beckert Nicole , Schönberger Markus , Rischawy Federico , Wang Gang , Bauer Joschka , Blech Michaela , Kluters Simon , Studts Joey , Hubbuch Jürgen
Published: April 2021

A vital part of biopharmaceutical research is decision making around which lead candidate should be progressed in early‐phase development. When multiple antibody candidates show similar biological activity, developability aspects are taken into account to ease the challenges of manufacturing the potential drug candidate. While current strategies for developability assessment mainly focus on drug product stability, only limited information is available on how antibody candidates with minimal differences in their primary structure behave during downstream processing. With increasing time‐to‐market pressure and an abundance of monoclonal antibodies (mAbs) in development pipelines, developability assessments should also consider the ability of mAbs to integrate into the downstream platform. This study investigates the influence of amino acid substitutions in the complementarity‐determining region (CDR) of a full‐length IgG1 mAb on the elution behavior in preparative cation exchange chromatography. Single amino acid substitutions within the investigated mAb resulted in an additional positive charge in the light chain (L) and heavy chain (H) CDR, respectively. The mAb variants showed an increased retention volume in linear gradient elution compared with the wild‐type antibody. Furthermore, the substitution of tryptophan with lysine in the H‐CDR3 increased charge heterogeneity of the product. A multiscale in silico analysis, consisting of homology modeling, protein surface analysis, and mechanistic chromatography modeling increased understanding of the adsorption mechanism. The results reveal the potential effects of lead optimization during antibody drug discovery on downstream processing.
Fluorescence Properties of a Novel Isoquinoline Derivative Tested in an Invertebrate Chordate, Ciona intestinalis
Authors: Mercurio Silvia , Moni Lisa , Scarì Giorgio , Manenti Raoul , Riva Renata , Pennati Roberta
Published: April 2021

3‐Hydroxyisoquinolines (ISOs) and their tautomeric isoquinolin‐3‐ones are heterocycles with attractive biological properties. Here we reported the revisited synthesis of a highly functionalized ISO that showed blue fluorescence and the characterization of its biological properties in an invertebrate animal model, the ascidian Ciona intestinalis. Larvae exposed to ISO at concentrations higher than 1 μM showed an intense fluorescence localized in the cell nuclei of all tissues. Moreover, exposure to ISO interfered with larval ability to swim; this neuromuscular effect was reversible. Overall, these results suggested that ISOs can have promising applications as novel fluorescent dyes of the cell nuclei.
Variability in reporting of key outcome predictors in acute myocardial infarction cardiogenic shock trials
Authors: Tyler Jeffrey M. , Brown Christopher , Jentzer Jacob Colin , Baran David A. , van Diepen Sean , Kapur Navin K. , Garberich Ross F. , Garcia Santiago , Sharkey Scott W. , Henry Timothy D.
Published: April 2021

Background

Among acute myocardial infarction patients with cardiogenic shock (AMICS), a number of key variables predict mortality, including cardiac arrest (CA) and shock classification as proposed by Society for Cardiovascular Angiography and Intervention (SCAI). Given this prognostic importance, we examined the frequency of reporting of high risk variables in published randomized controlled trials (RCTs) of AMICS patients.

Methods

We identified 15 RCTs enrolling 2,500 AMICS patients and then reviewed rates of CA, baseline neurologic status, right heart catheterization data, lactate levels, inotrope and vasopressor requirement, hypothermia, mechanical ventilation, left ventricular ejection fraction (LVEF), mechanical circulatory support, and specific cause of death based on the primary manuscript and Data in S1.

Results

A total of 2,500 AMICS patients have been enrolled in 15 clinical trials over 21 years with only four trials enrolling >80 patients. The reporting frequency and range for key prognostic factors was: neurologic status (0% reported), hypothermia (28% reported, prevalence 33–75%), specific cause of death (33% reported), cardiac index and wedge pressure (47% reported, range 1.6–2.3 L min−1 m−2 and 15–24 mmHg), lactate (60% reported, range 4–7.7 mmol/L), LVEF (73% reported, range 25–45%), CA (80% reported, prevalence 0–92%), MCS (80% reported, prevalence 13–100%), and mechanical ventilation (93% reported, prevalence 35–100%). This variability was reflected in the 30‐day mortality which ranged from 20–73%.

Conclusions

In a comprehensive review of seminal RCTs in AMICS, important predictors of outcome were frequently not reported. Future efforts to standardize CS trial data collection and reporting may allow for better assessment of novel therapies for AMICS.
Silica‐Confined Activation for Biomass‐Derived Porous Carbon Materials for High‐Performance Supercapacitors
Authors: Du Juan , Lv Haijun , Zhang Yue , Chen Aibing
Published: April 2021

Biomass‐derived porous carbons have become the most competitive electrode materials for energy storage devices due to their renewable and sustainability properties. However, the obtained porous carbon by direct pyrolysis of biomass generally has a low surface area and poor porosity, limiting its electrochemical performance. Herein, a silica‐confined activation strategy was used to prepare porous carbon with typical biomass microcrystalline cellulose (MCC) as carbon precursor (noted as MCPC). In this approach, the MCC was coated by silica to create a confined condition, in which the in‐situ generated gases of e. g., CO2, H2O, etc. can diffuse into the porous space to active the carbon framework, resulting in large specific surface area and rich mesoporous structure. Moreover, the influences of silica amount and pyrolysis temperature on MCPC was also investigated. As electrode materials, the MCPC showed excellent electrochemical performance with outstanding stability and high specific capacitance, endowing it with high promising for energy storage.
Fischer Carbene Complexes: A Glance at Two Decades of Research on Higher‐Order Cycloaddition Reactions
Authors: Feliciano Alberto , Vázquez Juan L. , Benítez‐Puebla Luis J. , Velazco‐Cabral Iván , Cruz Cruz David , Delgado Francisco , Vázquez Miguel A.
Published: April 2021

The structure of Fischer carbene complexes (FCCs) is electron deficient. If bearing an α,β‐unsaturated system, it can generate a wide variety of compounds by undergoing many different transformations, including higher‐order cycloadditions. The latter are described as pericyclic reactions in which more than six electrons participate. These reactions have been employed in various areas of organic synthesis, resulting in highly selective compounds with a broad range of scaffolds. The first studies on higher‐order cycloadditions involving FCCs frequently yielded competing byproducts. Many groups have attempted to increase selectivity by exploring distinct reaction conditions, reagents and co‐catalysts (e. g., metal‐mediated cycloadditions). The present review is the first to focus exclusively on using higher‐order cycloadditions involving FCCs to synthesize carbocycles and heterocycles. Based on two decades of reports, an analysis is made of the main aspects of the mechanisms proposed for higher‐order cycloadditions and the structural diversity obtained by the substituent effect.
Nematic Triphenyltriazine Triesters and the Induction of the Columnar Mesophase by Fluorine Substitution
Authors: Vieira André A. , Farias Giliandro , Costa Wallison C. , Eccher Juliana , Bechtold Ivan H. , Durola Fabien , Bock Harald
Published: April 2021

Whereas their para homologs are not mesogenic, the disk‐shaped triphenyltriazine meta‐trialkylesters obtained via trimerization of 3‐cyanobenzoic alkylester, which are configurationally more flexible, exhibit a monotropic nematic mesophase. Introduction of fluorine atoms into the alkyl chains or into the phenyl moieties leads to the appearance of an enantiotropic columnar mesophase. If fluorine is introduced both in the chains and in the phenyl moieties, only a monotropic mesophase remains. Fluorination of either the alkyl chains or the aromatic core, but not both, appears thus as a simple means of inducing or stabilizing columnar self‐assembly in disk‐shaped systems. As the homeotropically alignable columnar mesophase can thus be made to persist at room temperature, as energies higher than 3 eV of the first excited triplet state are computed in agreement with the value reported for the parent arene, and as they are not fluorescent themselves, these compounds are of promise as aligning host matrices for blue‐emitting TADF devices with improved light outcoupling. Dilution of a columnar with a nonmesogenic homolog induces the nematic state, indicating that the nanoscopic make‐up of both mesophases is closely related.
Self‐Assembled Multivalent Ag‐SR Coordination Polymers with Phosphatase‐Like Activity
Authors: Cao Ying‐Juan , Yao Mei‐Xia , Prins Leonard J. , Ji Rui‐Xue , Liu Ning , Sun Xiang‐Ying , Jiang Yun‐Bao , Shen Jiang‐Shan
Published: April 2021

We show herein the phosphatase‐like catalytic activity of coordination polymers obtained after adding Ag+‐ions to thiols bearing hydrophobic alkyl chains terminated with a 1,4,7‐triazacyclononane (TACN) group. The subsequent addition of Zn2+ ‐ions to the self‐assembled polymers resulted in the formation of multivalent metal coordination polymers capable of catalysing the transphosphorylation of an RNA‐model compound (2‐hydroxypropyl‐4‐nitrophenyl phosphate, HPNPP) with high reactivity. Analysis of a series of metal ions showed that the highest catalytic activity was obtained when Ag+‐ions were used as the first metal ions to construct the backbone of the coordination polymer through interaction with the ‐SH group followed by Zn2+‐ions as the second metal ions complexed by the TACN‐macrocycle. Furthermore, it was demonstrated that the catalytic activity could be modulated by changing the length of the hydrophobic alkyl chain.
Integrated Photoresponsive Alkaline Earth Metal Coordination Networks: Synthesis, Topology, Photochromism and Photoluminescence Investigation
Authors: You Zi‐Xin , Wang Chen , Xiao Yao , Guan Qing‐Lin , Li Jin‐Xiao , Xing Yong‐Heng , Gao Hong‐Wei , Sun Li–Xian , Bai Feng‐Ying
Published: April 2021

Photoresponsive materials are a key part of the age of smart technology that have potential in a broad range of applications. Coordination networks (CNs) are widely used due to their designability and stability. In this work, three novel alkaline earth metal coordination networks (AEM‐CNs): [Mg(CMNDI)(H2O)2], [Ca(CMNDI)(H2O)2]⋅H2O, and [Sr(CMNDI)(H2O)(DMF)] with fsl, cds, and scn topology nets were synthetized via N,N’‐bis(carboxymethyl)‐1,4,5,8‐naphthalenediimide (H2CMNDI); the scn net is not found in the Reticular Chemistry Structure Resource or ToposPro. The reusable and sensitive photochromic properties of the three CNs enable them to be used as secret inks or ultraviolet detectors. In addition, the CNs also exhibited reusable photoluminescent turn‐off toward the drug molecules, balsalazide disodium (Bal.) and colchicine (Col.), with good limits of detection of 0.16 and 0.70 μM. To the best of our knowledge, this is the first study of a fluorescence sensor for Bal. Thus, the AEM‐CNs provide a design idea for integrated photoresponsive materials that could be further improved in the near future by further study.
Unraveling the Guest‐Induced Switchability in the Metal‐Organic Framework DUT‐13(Zn)**
Authors: Felsner Bodo , Bon Volodymyr , Evans Jack D. , Schwotzer Friedrich , Grünker Ronny , Senkovska Irena , Kaskel Stefan
Published: April 2021

The switching mechanism of the flexible framework Zn4O(benztb)1.5 (benztb=N,N,N’,N’‐benzidine tetrabenzoate), also known as DUT‐13, was studied by advanced powder X‐ray diffraction (PXRD) and gas physisorption techniques. In situ synchrotron PXRD experiments upon physisorption of nitrogen (77 K) and n‐butane (273 K) shed light on the hitherto unnoticed guest‐induced breathing in the MOF. The mechanism of contraction is based on the conformationally labile benztb ligand and accompanied by a reduction in specific pore volume from 2.03 cm3 g−1 in the open‐pore phase to 0.91 cm3 g−1 in the contracted‐pore phase. The high temperature limit for adsorption‐induced contraction of 170 K, determined by systematic temperature variation of methane adsorption isotherms, indicates that the DUT‐13 framework is softer than other mesoporous MOFs like DUT‐49 and does not support the formation of overloaded metastable states required for negative gas‐adsorption transitions.
Energetics of Competing Chiral Supramolecular Polymers
Authors: Ayzac Virgile , Dirany Mohammed , Raynal Matthieu , Isare Benjamin , Bouteiller Laurent
Published: April 2021

Chirality can have unexpected consequences including on properties other than spectroscopic. We show herein that a racemic mixture of bis‐urea stereoisomers forms thermodynamically stable supramolecular polymers that result in a more viscous solution than for the pure stereoisomer. The origin of this macroscopic property was probed by characterizing the structure and stability of the assemblies. Both racemic and non‐racemic bis‐urea stereoisomers form two competing helical supramolecular polymers in solution: a double and a single helical structure at low and high temperature, respectively. The transition temperature between these assemblies, as probed by spectroscopic and calorimetric analyses, is strongly influenced by the composition (by up to 70 °C). A simple model that accounts for the thermodynamics of this system, indicates that the stereochemical defects (chiral mismatches and helix reversals) affect much more the stability of single helices. Therefore, the heterochiral double helical structure predominates over the single helical structure (whilst the opposite holds for the homochiral structures), which explains the aforementioned higher viscosity of the racemic bis‐urea solution. This rationale constitutes a new basis to tune the macroscopic properties of the increasing number of supramolecular polymers reported to exhibit competing chiral nanostructures.
Systematic Access of Ternary Organotetrel‐Copper Chalcogenide Clusters by [PhTE3]3− Anions (T=Si, Sn; E=S, Se)
Authors: Rinn Niklas , Guggolz Lukas , Hou Han Yu , Dehnen Stefanie
Published: April 2021

Fragmentation reactions of organotetrel chalcogenide heteroadamantane‐type clusters [(PhT)4E6] (T/E=Si/S (1); Si/Se; Sn/S, and Sn/Se) by addition of the corresponding sodium chalcogenide gave salts of the general formula Na3[PhTE3], with T/E=Si/S (2); Si/Se (3); Sn/S (A); Sn/Se (4). Reaction of these salts with [Cu(PPh3)3Cl] gave a series of organotetrel–copper chalcogenide clusters [(CuPPh3)6(PhTE3)2] with T/E=Si/S; (5), Si/Se (6), Sn/S (7) and Sn/Se (8). Compounds 5–8 share a common structural motif with two intact {PhTE3} units coordinating a Cu6 moiety, which was previously reported with other ligands, and for the Sn and Ge congeners only. If the Sn/Se reaction system was allowed to crystallize more slowly, single crystals of compound [(CuPPh3)6(PhSnSe3)3Cu3SnSe] (9) were obtained, which are based on a larger cluster structure. Hence, 9 might form from 8 through incorporation of additional cluster fragments. The experimentally and quantum chemically determined optical properties were compared to related clusters.
Multi‐objective Deng's grey incidence analysis, orthogonal optimization, and artificial neural network modelling in hot‐maceration‐assisted extraction of African cucumber leaves (Momordica balsamina)
Authors: Olalere Olusegun Abayomi , Gan Chee‐Yuen , Adedeji Paul Adeola , Olalere Modupeola Elizabeth , Aljbour Nawzat
Published: April 2021

Due to the inherent multiple response characteristics in many biological and separation processes, parameter optimization and modelling is usually a daunting task. The integration of Deng's grey incidence model (GRA) and Taguchi optimization (TM) therefore helps in transforming multiple quality characteristics into a single response presented as the grey relational grade (GRG). This was applied to optimize the multiple quality response characteristics in the maceration‐assisted extraction of African cucumber leaves. Two responses and five design factors were selected with L16(25) layout using signal‐to‐noise ratio as a point prediction feature. Under the optimized conditions, the optimum total phenolic content and antioxidant capacity of 0.8569 mg/ml gallic acid equivalence and 0.9259 mg/ml were achieved, respectively. The mass ratio was the highest contributor (38.2%), whereas the maceration time presented the least contribution (9.8%) to the cumulative response grade (GRG). In the neural network analysis, three models were deployed: Levenberg Marquardt backpropagation neural network (LMNN), gradient descent with adaptive learning rate neural network (GDALRNN), and the resilient back‐propagation neural network (RPNN). A better prediction of hold‐out data was achieved with the GDALRNN model, generating lesser absolute deviation error (MADGDALRNN = 0.099), root mean square error (RMSEGDALRNN = 0.1033), relative mean bias error (rMBEGDALRNN =  − 0.24), and highest computational time (CTGDALRNN = 8.8), which is expected of an effective model. Based on the GRG and the signal‐to‐noise ratio, the optimum conditions and the neural network model succinctly provided a benchmark for future assessment of complex relationship among extraction variables, which could form the basis for a potential future scale‐up applications.
Structural, Electronic, and Optical Properties of Hexagonal XC6 (X=N, P, As, and Sb) Monolayers
Authors: Zhang Wei , Chai Changchun , Fan Qingyang , Song Yanxing , Yang Yintang
Published: April 2021

Based on first‐principles calculations, a novel family of two‐dimensional (2D) IV–V compounds, XC6 (X=N, P, As and Sb), is proposed. These compounds exhibit excellent stability, as determined from the cohesive energies, phonon dispersion analysis, ab initio molecular dynamics (AIMD) simulations, and mechanical properties. In this type of structure, the carbon atom is sp2 hybridized, whereas the X (N, P, As and Sb) atom is nonplanar sp3 hybridized with one 2pz orbital filled with lone pair electrons. NC6, PC6, AsC6 and SbC6 monolayers are intrinsic indirect semiconductors with wide bandgaps of 2.02, 2.36, 2.77, and 2.85 eV (based on HSE06 calculations), respectively. After applying mechanical strain, PC6, AsC6 and SbC6 monolayers can be transformed from indirect to direct semiconductors. The appropriate bandgaps and well‐located band edge positions make XC6 monolayers potential materials for photocatalytic water splitting. XC6 family members also have high absorption coefficients (∼105 cm−1) in the ultraviolet region and higher electron mobilities (∼103 cm2 V−1 s−1) than many known 2D semiconductors.