bluuebunny/crossref_metadata_2025 huggingface dataset:
Imaging flow cytometry data analysis using convolutional neural network for quantitative investigation of phagocytosis
Authors: Mochalova Elizaveta N. , Kotov Ivan A. , Lifanov Dmitry A. , Chakraborti Soumyananda , Nikitin Maxim P.
Published: November 2021

Macrophages play an important role in the adaptive immune system. Their ability to neutralize cellular targets through Fc receptor‐mediated phagocytosis has relied upon immunotherapy that has become of particular interest for the treatment of cancer and autoimmune diseases. A detailed investigation of phagocytosis is the key to the improvement of the therapeutic efficiency of existing medications and the creation of new ones. A promising method for studying the process is imaging flow cytometry (IFC) that acquires thousands of cell images per second in up to 12 optical channels and allows multiparametric fluorescent and morphological analysis of samples in the flow. However, conventional IFC data analysis approaches are based on a highly subjective manual choice of masks and other processing parameters that can lead to the loss of valuable information embedded in the original image. Here, we show the application of a Faster region‐based convolutional neural network (CNN) for accurate quantitative analysis of phagocytosis using imaging flow cytometry data. Phagocytosis of erythrocytes by peritoneal macrophages was chosen as a model system. CNN performed automatic high‐throughput processing of datasets and demonstrated impressive results in the identification and classification of macrophages and erythrocytes, despite the variety of shapes, sizes, intensities, and textures of cells in images. The developed procedure allows determining the number of phagocytosed cells, disregarding cases with a low probability of correct classification. We believe that CNN‐based approaches will enable powerful in‐depth investigation of a wide range of biological processes and will reveal the intricate nature of heterogeneous objects in images, leading to completely new capabilities in diagnostics and therapy.
Recent advances in ensemble density functional theory and linear response theory for strong correlation
Authors: Lee Seunghoon , Park Woojin , Nakata Hiroya , Filatov Michael , Choi Cheol Ho
Published: November 2021

The formulations and performances of spin‐restricted ensemble‐referenced KS and mixed‐reference spin‐flip time‐dependent density functional theory incorporating strong correlations into density functional theories are documented. As a result of balanced dynamic and nondynamic correlation, they are capable of describing strongly correlated challenging systems including diradicals, bond dissociation, conical intersections, doubly excited states, and so on, overcoming the limitations of current density functional theories.
Tailoring the Electrocatalytic Properties of sp2‐Hybridized Carbon Nanomaterials with Molecule Doping
Authors: Li Wenhao , He Wenya , Chen Xijie , Chen Tianxiao , Wu Yun , Li Chuan , Zhang Xin , Yu Le , Yang Fengchun
Published: November 2021

For electrocatalytic processes, the electronic structure especially the density of states (DOS) of electrode materials plays a dominant role in process of electron transfer kinetics for redox reactions. The unusual electronic properties of sp2‐hybridized carbon nanomaterials with adjustable DOS offer great promise in constructing high performance electrodes for electrochemical applications. However, researchers are still confronted with challenges such as how the electronic properties influence the kinetics of electron transfer and how to modulate the electronic structure appropriate strategy for achieving efficient electrochemical reactions of different sp2 carbon nanomaterials. With the aim of understanding the impacts of electronic structures on electrocatalytic properties, we selected several typical 0D to 3D carbon nanomaterials, and tailored the electrocatalytic performance of carbon nanomaterials by doping electron donor and electron acceptor. The results demonstrate that different molecular doping give rise to entirely different modifications in electronic structure of the sp2‐hybridized carbon nanomaterials, endowing modulation of the electrocatalytic properties for the appropriate redox reaction. When doped with electron acceptor, it is more conducive to the oxidation reaction. Conversely, doping with electron donors is more conducive to the occurrence of reduction reactions. This strategy reveals electronic structure effects on the electron transfer of electrocatalytic redox reaction and provides an efficient approach on tailoring the electrocatalytic performance of sp2‐hybridized carbon nanomaterials. For further electrochemical applications, that can ultimately provide rational guidance toward the development of improved catalysts.
How 5 f Electron Polarisability Drives Covalency and Selectivity in Actinide N‐Donor Complexes
Authors: Köhler Luisa , Patzschke Michael , Schmidt Moritz , Stumpf Thorsten , März Juliane
Published: November 2021

We report a series of isostructural tetravalent actinide (Th, U−Pu) complexes with the N‐donor ligand N,N’‐ethylene‐bis((pyrrole‐2‐yl)methanimine) (H2L, H2pyren). Structural data from SC‐XRD analysis reveal [An(pyren)2] complexes with different An−Nimine versus An−Npyrrolide bond lengths. Quantum chemical calculations elucidated the bonding situation, including differences in the covalent character of the coordinative bonds. A comparison to the intensely studied analogous N,N′‐ethylene‐bis(salicylideneimine) (H2salen)‐based complexes [An(salen)2] displays, on average, almost equal electron sharing of pyren or salen with the AnIV, pointing to a potential ligand‐cage‐driven complex stabilisation. This is shown in the fixed ligand arrangement of pyren and salen in the respective AnIV complexes. The overall bond strength of the pure N‐donor ligand pyren to AnIV (An=Th, U, Np, Pu) is slightly weaker than to salen, with the exception of the PaIV complex, which exhibits extraordinarily high electron sharing of pyren with PaIV. Such an altered ligand preference within the early AnIV series points to a specificity of the 5f1 configuration, which can be explained by polarisation effects of the 5 f electrons, allowing the strongest f electron backbonding from PaIV (5f1) to the N donors of pyren.
Insights into Proton Dynamics in a Photofunctional Salt‐Cocrystal Continuum: Single‐Crystal X‐ray, Neutron Diffraction, and Hirshfeld Atom Refinement
Authors: Yano Yoshio , Ono Toshikazu , Ohhara Takashi , Hisaeda Yoshio
Published: November 2021

X‐ray diffraction, neutron diffraction, and theoretical calculations were used to investigate the relationship between the optical properties and degree of protonation in acid‐base complexes. We prepared five acid‐base complexes by using a pyridine‐modified pyrrolopyrrole derivative and salicylic acid. Two of the prepared acid‐base complexes were polymorphs of guest‐free crystals with green emission; the other three were guest‐inclusion crystals with yellow emission containing CH2Cl2, CH2Br2, or C2H4Cl2. The presence or absence of guests caused the emission to change color, altering the hydrogen bond strength between the acid‐base complexes. Accurate N⋅⋅⋅H distances between the pyridyl moiety and the carboxy group over the temperature range 123 to 273 K were 1.40 Å for the guest‐free crystals and 1.25 Å for the guest‐inclusion crystals. Our findings contribute to a better understanding of the complex relationship between photofunction and proton dynamics in acid‐base complexes.
PTFE/EP Reinforced MOF/SiO2 Composite as a Superior Mechanically Robust Superhydrophobic Agent towards Corrosion Protection, Self‐Cleaning and Anti‐Icing
Authors: Hussain Muhammad Muzammal , Majeed Muhammad K. , Ma Haitao , Wang Yunpeng , Saleem Adil , Lotfi Mina
Published: November 2021

Organic resin cross‐linking ZIF‐67/SiO2 superhydrophobic (SHPB) multilayer coating was successfully fabricated on metal substrate. The perfluoro‐octyl‐triethoxy silane (POTS) modified ZIF‐67 and SiO2 coating was applied on primary coated polytetrafluoroethylene (PTFE) and epoxy resin (EP) via spray coating method. Here, we present that the robust superhydrophobicity can be realized by structuring surfaces at two different length scales, with a nanostructure design to provide water repellence and a microstructure design to provide durability. The as‐fabricated multilayer coating displayed superior water‐repellence (CA=167.4°), chemical robustness (pH=1–14) and mechanical durability undergoing 120th linear abrasion or 35th rotatory abrasion cycle. By applying different acidic and basic corrosive media and various weathering conditions, it can still maintain superior‐hydrophobicity. To get a better insight of interaction between inhibitor molecules and metal surface, density functional theory (DFT) calculations were performed, showing lower energy gap and increased binding energy of ZPS/SiO2/PTFE/EP (ZPS=ZIF‐67+POTS) multilayer coating compared to the ZIF‐67/SiO2/PTFE/EP, thereby supporting the experimental findings. Additionally, such coatings may be useful for applications such as anti‐corrosion, self‐cleaning, and anti‐icing multi‐functionalities.
Catechol Moiety Integrated Tri‐Aryl Type AIEgen for Visual and Quantitative Boronic Acid Detection
Authors: Hu Renjian , Lin Shiyun , Wang Mengshi , Li Ruoxin , Shuai Zhigang , Wei Yen
Published: November 2021

Novel functional AIEgen based on three compact bound aryl skeletons is designed and synthesized. This tri‐aryl type luminogen (TA‐Catechol) embedded with catechol moiety responds rapidly to series of boronic acids. Real‐time visual and quantitative dual‐mode detection method is established for the first time with modest precision and low detection limit (8.0 μM). Detailed mechanistic discussion identifies tetra‐coordinated boronic species as the key intermediate within sensing procedure. Wide range of organic boronic acids compatible with this strategy is displayed which is promising in high throughput screening technology. Furthermore, solid‐state sensing capability of TA‐Catechol is also demonstrated.
Dysfunctional BTN3A together with deregulated immune checkpoints and type I/II IFN dictate defective interplay between pDCs and γδ T cells in melanoma patients, which impacts clinical outcomes
Authors: Girard Pauline , Sosa Cuevas Eleonora , Ponsard Benedicte , Mouret Stephane , Gil Hugo , Col Edwige , De Fraipont Florence , Sturm Nathalie , Charles Julie , Manches Olivier , Chaperot Laurence , Aspord Caroline
Published: November 2021

Objectives

pDCs and γδ T cells emerge as potent immune players participating in the pathophysiology of cancers, yet still remaining enigmatic while harbouring a promising potential for clinical translations. Despite strategic and closed missions, crosstalk between pDCs and γδ T cells has not been deciphered yet in cancers, especially in melanoma where the long‐term control of the tumor still remains a challenge.

Methods

This prompted us to explore the interplay between pDCs and γδ T cells in the context of melanoma, investigating the reciprocal features of pDCs or γδ T cells, the underlying molecular mechanisms and its impact on clinical outcomes.

Results

TLRL‐activated pDCs from the blood and tumor infiltrate of melanoma patients displayed an impaired ability to activate, to modulate immune checkpoints and trigger the functionality of γδ T cells. Conversely, γδ T cells from the blood or tumor infiltrate of melanoma patients activated by PAg were defective in triggering pDCs’ activation and modulation of immune checkpoints, and failed to elicit the functionality of pDCs. Reversion of the dysfunctional cross‐talks could be achieved by specific cytokine administration and immune checkpoint targeting. Strikingly, we revealed an increased expression of BTN3A on circulating and tumor‐infiltrating pDCs and γδ T cells from melanoma patients, but stressed out the potential impairment of this molecule.

Conclusion

Our study uncovered that melanoma hijacked the bidirectional interplay between pDCs and γδ T cells to escape from immune control, and revealed BTN3A dysfunction. Such understanding will help harness and synergise the power of these potent immune cells to design new therapeutic approaches exploiting their antitumor potential while counteracting their skewing by tumors to improve patient outcomes.
Nonideal nest box selection by tree swallows breeding in farmlands: Evidence for an ecological trap?
Authors: Courtois Ève , Garant Dany , Pelletier Fanie , Bélisle Marc
Published: November 2021

Animals are expected to select a breeding habitat using cues that should reflect, directly or not, the fitness outcome of the different habitat options. However, human‐induced environmental changes can alter the relationships between habitat characteristics and their fitness consequences, leading to maladaptive habitat choices. The most severe case of such nonideal habitat selection is the ecological trap, which occurs when individuals prefer to settle in poor‐quality habitats while better ones are available. Here, we studied the adaptiveness of nest box selection in a tree swallow (Tachycineta bicolor) population breeding over a 10‐year period in a network of 400 nest boxes distributed along a gradient of agricultural intensification in southern Québec, Canada. We first examined the effects of multiple environmental and social habitat characteristics on nest box preference to identify potential settlement cues. We then assessed the links between those cues and habitat quality as defined by the reproductive performance of individuals that settled early or late in nest boxes. We found that tree swallows preferred nesting in open habitats with high cover of perennial forage crops, high spring insect biomass, and high density of house sparrows (Passer domesticus), their main competitors for nest sites. They also preferred nesting where the density of breeders and their mean number of fledglings during the previous year were high. However, we detected mismatches between preference and habitat quality for several environmental variables. The density of competitors and conspecific social information showed severe mismatches, as their relationships to preference and breeding success went in opposite direction under certain circumstances. Spring food availability and agricultural landscape context, while related to preferences, were not related to breeding success. Overall, our study emphasizes the complexity of habitat selection behavior and provides evidence that multiple mechanisms may potentially lead to an ecological trap in farmlands.
Interface Engineering and Anion Engineering of Mo‐Based Heterogeneous Electrocatalysts for Hydrogen Evolution Reaction
Authors: Yin Zehao , Liu Xuan , Chen Siru , Ma Tingli , Li Yanqiang
Published: November 2021

Development and utilization of hydrogen energy is an effective way to achieve carbon neutrality, only hydrogen production through electrolytic water splitting meets the goal of zero carbon emission. To facilitate the large‐scale commercialization of water splitting devices, the development of highly efficient and low‐cost catalysts to reduce the energy consumption is essential. MoS2 has been regarded as a promising electrocatalyst to replace platinum in hydrogen evolution reaction due to its low price and unique 2D layered structure. However, the poor conductivity and inert basal planes of MoS2 limited its wide‐spread application. Recently, researches have demonstrated that the conductivity and active sites of MoS2 can be improved by heteroatoms doping or constructing of heterogeneous structures. In this review, the recent progress of Mo‐based catalysts are summarized centered on MoS2 based on interface engineering and anion engineering, including MoS2–MoO2, MoS2–Mo2C, MoS2–MoNx, MoS2–MoP, and MoS2–MoSe2. The preparation method, structure, and performance of the catalysts are introduced and the possible mechanism behind the improved catalytic activity are revealed to give readers an overall comprehension on the progress of the Mo‐based electrocatalysts for hydrogen evolution reaction. In addition, an outlook on future opportunities and development directions of Mo‐based catalysts are proposed to facilitate the development of Mo‐based catalysts for hydrogen production.
The impact of a community‐based heart failure multidisciplinary team clinic on healthcare utilization and costs
Authors: Weinstein Jean Marc , Greenberg Dan , Sharf Amir , Simon‐Tuval Tzahit
Published: November 2021

Aims

Multidisciplinary team (MDT) management in heart failure (HF) is recommended to reduce mortality and HF hospitalization. We investigated whether an MDT in a community‐based HF unit (HFU) impacted patients' healthcare utilization (HCU) and costs.

Methods and results

A retrospective cohort study was conducted among HF patients who visited at least once in a regional community‐based HFU, established for ambulatory specialist care for New York Heart Association Functional Classes III and IV, between January 2012 and August 2019. HCU data were obtained from the health maintenance organization's claims data for 12 months before and after first HFU visit. Multivariable generalized estimating equation models were specified for the annual average change in total healthcare utilization and hospitalization costs. Our cohort consisted of 962 patients, of whom 843 (87.6%) completed at least 12 months of follow‐up (Group A) and 119 (12.4%) died within 12 months following their first visit (Group B). Both groups were comparable regarding sex, socio‐economic status, Charlson Comorbidity Index, ischaemic heart disease, and/or carotid artery disease. Those who died within 12 months were older and had more hypertension, diabetes, chronic renal disease, and malignancy. There was a significant reduction in the total average annual HCU costs of the entire study population 12 months after the first HFU visit [$12 675 (±17 210) after vs. $13 188 (±15 011) before, P = 0.014]. This was driven by a reduction in costs among patients who completed 12 months of follow‐up [$11 955 (±17 352) after vs. $13 112 (±15 268) before, P < 0.001], whereas an increase in these costs was observed among patients who died during follow‐up [$17 774 (±15 292) after vs. $13 728 (±13 093) before, P = 0.015]. These opposite trends stem mainly from a decrease [$3540 (±8991) after vs. $4941 (±6806) before, P < 0.001] vs. increase [$10 932 (±11 660) after vs. $6733 (±7215) before, P = 0.002] in hospitalization costs of these groups, respectively. The multivariable models revealed that patients who died within 12 months following the first visit to the HFU demonstrated a significant increase of 57% in hospitalization costs following their first visit [relative risk (RR) = 1.57, 95% confidence interval (CI): 1.20–2.05, P = 0.001], whereas there was a decrease of 34% in the hospitalization costs of patients who completed 12 months of follow‐up after their first visit (RR = 0.66, 95% CI: 0.54–0.81, P < 0.001). The entire cohort demonstrated 27% decrease in hospitalization costs following their first HFU visit (RR = 0.73, 95% CI: 0.62–0.87, P < 0.001).

Conclusions

Intensification of therapy by a dedicated MDT significantly reduced healthcare utilization and costs, predominantly due to a decrease in hospitalizations.
Stereoisomerism in Tetrametallic Propeller‐Like Complexes: A Solid‐State and Solution NMR Study on a Tetragallium(III) Derivative
Authors: Cornia Andrea , Mucci Adele , Briganti Matteo , Bridonneau Nathalie , Nava Andrea , Nicolini Alessio
Published: November 2021

Tetragallium(III) complex in [Ga4(L4‐Py)2(dpm)6] ⋅ EtOH, with H3L4‐Py=2‐(hydroxymethyl)‐2‐(pyridin‐4‐yl)propane‐1,3‐diol and Hdpm=dipivaloylmethane, was investigated as a diamagnetic analogue of tetrametallic, propeller‐like single‐molecule magnets (SMMs). The chiral molecular structure partitions the six CH2 protons of each tripodal (L4‐Py)3− ligand into two diastereotopic sets. The two signals were clearly detected by 1H NMR spectroscopy in C6D6, proving that Λ and Δ enantiomers interconvert slowly over NMR timescale. Density functional theory calculations provided quantitative agreement with the observed values of chemical shifts and scalar coupling constants across both geminal and long‐range interaction pathways. The solid‐state structure suggests the occurrence of a lower symmetry stereoisomer (27 mol%), which was clearly identified in the NMR spectra. Since high spin Fe3+ forms distinctly more inert complexes than Ga3+, comparable or greater configurational stability is expected for the isostructural FeIII4, FeIII3CrIII, and FeIII3VIII SMMs, which are difficult to investigate by solution NMR because of the strong paramagnetism.
Mixed‐Ligand Oxidovanadium(IV/V) Complexes Chelated by α‐Hydroxycarboxylate and 2‐(1H‐Imidazol‐2‐yl)pyridine: Localized Structures and Gas Adsorption
Authors: Xie Zhen‐Lang , Yuan Chang , Jin Wan‐Tin , Zhou Zhao‐Hui
Published: November 2021

Monomeric oxidovanadium(IV) citrate and malate, [VO(H2cit)(Him‐py)] ⋅ H2O (1) and [VO(R,S‐Hmal)(Him‐py)] (2), and an additive of mixed‐valence oxidovanadium(IV/V) (1H‐imidazol‐2‐yl)pyridine [V2O2(μ2‐O)(glyc)(Him‐py)2(im‐py)] ⋅ [VO2(Him‐py)(im‐py)] ⋅ 9.5H2O (3) [Him‐py=2‐(1H‐imidazol‐2‐yl)pyridine, H4cit=citric acid, R,S‐H3mal=R,S‐malic acid, H2glyc=glycolic acid] have been isolated from the reactions of vanadyl sulfate with α‐hydroxycarboxylate (citrate, malate, and glycolate) and 2‐(1H‐imidazol‐2‐yl)pyridine in acidic solutions, respectively. The citrate or malate chelates to vanadium atom tridentately through α‐hydroxy, α‐carboxy and β‐carboxy groups that different with bidentate glycolate, while the other β‐carboxy acidic group of citrate in 1 remains uncoordinated and participates in strong hydrogen bonds with water molecules. Further substitution of 2‐(1H‐imidazol‐2‐yl)pyridine for citrate in 1 results in the formation of [VO2(Him‐py)(im‐py)]3 ⋅ 4.5H2O (4) in basic solution. With comparable chelation, 1 shares a similar V−Oα‐hydroxy distance [2.214(2) Å] with that observed in FeV‐cofactor [2.156av Å],[1] where a protonated model is suggested for the local chelated environment of FeV‐cofactor in citrate‐substituted V‐nitrogenase variant. Interestingly, 2D porous structure of additive 3 features two types of irregular microchannels with diameters of 16.6 and 6.4 Å, respectively, which can adsorb CO2 and O2 for 9.28 and 29.68 mg/g at 29.89 bar, respectively, while little or no adsorption for H2, N2, and CH4.
Noncovalent Intra‐ and Intermolecular Interactions in Peri‐Substituted Pnicta Naphthalene and Acenaphthalene Complexes
Authors: Gehlhaar Alexander , Wölper Christoph , van der Vight Felix , Jansen Georg , Schulz Stephan
Published: November 2021

Five peri‐substituted naphthalene and acenaphthalene complexes (Ph2Pn)2Naph (E=Sb 1, Bi 3), (Ph2Sb)2Acenaph (2), (Ph2Bi)(Me3Sn)Naph (4) and (PhBiNaph)2 (5) were synthesized and characterized in solution (1H, 13C NMR, IR) and in the solid‐state (sc‐XRD). 1–5 show different types of noncovalent intermolecular interactions in the solid‐state including Naph−H⋅⋅⋅π, π⋅⋅⋅π and Bi⋅⋅⋅π (5) contacts, which were exemplarily (5) quantified by use of density functional theory and local coupled cluster electronic structure theory calculations, demonstrating that the Bi⋅⋅⋅π contact provides the main stabilizing contribution. Symmetry‐adapted intermolecular perturbation theory calculations showed that this and other contacts are dominated by London dispersion interactions.
Synthesis of Azido‐Dienediols by Enzymatic Dioxygenation of Benzylazides: An Experimental and Theoretical Study
Authors: de la Sovera Victoria , Martínez Sebastián , Umpiérrez Diego , Vila María Agustina , Gonzalez David , Seoane Gustavo , Veiga Nicolás , Carrera Ignacio
Published: November 2021

Allylic azides are versatile structural motifs in organic synthesis because the proximal double bond enables a [3,3]‐sigmatropic rearrangement, named as the Winstein rearrangement. In this work, an experimental and theoretical study on the double Winstein rearrangement occurring in azidodienediols derived from the biocatalytic dihydroxylation of substituted benzylazides is presented. Substrates bearing a methyl group at the ortho or meta position produced exclusively rearranged exo‐diendiols with the azide group anti to the diol moiety as the major constituent. In the case of para methyl substrates, an equilibrium mixture of rearranged and non‐rearranged products was observed, indicating that a full conversion to the exo‐dienediols is not possible within this substitution pattern. On the other hand, the presence of a chloro substituent in the diene moiety completely precluded the Winstein rearrangement to take place, giving rise exclusively to the traditional cis‐cyclohexadienediols. The observed results were analyzed to determine the mechanistic and kinetic aspects and scope limitations of the reaction as a synthetic tool.
Relative contributions of the nervous system, spinal tissue and psychosocial health to non‐specific low back pain: Multivariate meta‐analysis
Authors: Tagliaferri Scott D. , Ng Sin‐Ki , Fitzgibbon Bernadette M. , Owen Patrick J. , Miller Clint T. , Bowe Steven J. , Belavy Daniel L.
Published: November 2021

Background and Objectives

Nervous system, psychosocial and spinal tissue biomarkers are associated with non‐specific low back pain (nsLBP), though relative contributions are unclear.

Databases and Data Treatment

MEDLINE, EMBASE, CINAHL, PsycINFO and SPORTDiscus were searched up to 25 March 2020. Related reviews and reference lists were also screened. Observational studies examining structural and functional nervous system biomarkers (e.g. quantitative sensory tests, structural and functional brain measures), psychosocial factors (e.g. mental health, catastrophizing) and structural spinal imaging biomarkers (e.g. intervertebral disc degeneration, paraspinal muscle size) between nsLBP and pain‐free controls were included. For multivariate meta‐analysis, two of three domains were required in each study. Random‐effects pairwise and multivariate meta‐analyses were performed. GRADE approach assessed evidence certainty. Newcastle‐Ottawa scale assessed risk of bias. Main outcomes were the effect size difference of domains between nsLBP and pain‐free controls.

Results

Of 4519 unique records identified, 33 studies (LBP = 1552, referents = 1322) were meta‐analysed. Psychosocial state (Hedges’ g [95%CI]: 0.90 [0.69–1.10], p < 0.001) in nsLBP showed larger effect sizes than nervous system (0.31 [0.13–0.49], p < 0.001; difference: 0.61 [0.36–0.86], p < 0.001) and spine imaging biomarkers (0.55 [0.37–0.73], p < 0.001; difference: 0.36 [0.04–0.67], p = 0.027). The relationship between domains changes depending on if pain duration is acute or chronic.

Conclusions

Psychosocial effect sizes in nsLBP are greater than those for spinal imaging and nervous system biomarkers. Limitations include cross‐sectional design of studies included and inference of causality. Future research should investigate the clinical relevance of these effect size differences in relation to pain intensity and disability.

Study Registration

PROSPERO‐CRD42020159188.

Significance

Spinal structural lesions (e.g. intervertebral disc degeneration), psychosocial (e.g. depression) and nervous system factors (detected by e.g. quantitative sensory tests, structural and functional measures) contribute to non‐specific low back pain. However, psychosocial factors may be more compromised than nervous system and spinal imaging biomarkers. This relationship depends on if the pain is acute or chronic. These findings underscore that the ‘non‐specific’ label in back pain should be reconsidered, and more specific multidimensional categories evaluated to guide patient management.
Zn‐doped NiCo2O4 as Modified Electrode Nanomaterials for Enhanced Electrochemical Detection Performance of Cu(II)
Authors: Jiang Rong , Chen Long , Bai Xuemei , Ye Jiahui , Luo Yun , Wang Liping , Fan Changchun , Li Haoquan , Shi Yulin , Xu Yisheng
Published: November 2021

A novel nano‐ternary spinel oxides of Zn−Ni‐Co−O are synthesized via the coprecipitation method and used for detection towards Cu(II). The Zn doping effect on morphologies and microstructures of ZnxNi1‐xCo2O4 (x=0, 0.2, 0.4, 0.6, 0.8, 1.0) is systematically characterized and investigated. At the x of 0.4, the prepared Zn0.4Ni0.6Co2O4 modified electrode nanomaterials can realize electrochemical ultratrace detection of Cu(II), which shows the lowest detection limit of 1.96 nM with a linear range of 0.1 μM∼1.0 μM and the highest sensitivity of 15.2 μA/μM. Meanwhile, Zn0.4Ni0.6Co2O4 modified electrodes exhibit excellent repeatability (relative standard deviation (RSD) of 0.34 %), reproducibility (RSD of 0.3 %), stability (RSD of 3.0 %) as well as anti‐interference analysis, which has been successfully applied in the actual water environment. These results indicate that ZnxNi1‐xCo2O4 nanoparticles as a promising modified electrode materials for the electrochemical detection Cu(II).
Effect of skimming layer in an electroosmotically driven viscoelastic fluid flow over charge modulated walls
Authors: Mahapatra Bimalendu , Bandopadhyay Aditya
Published: November 2021

We report a numerical study on the effect of the skimming layer in an EOF of Oldroyd‐B fluid over charge modulated walls. Three types of flow conditions were identified on the basis of the relative thickness of the skimming layer and the electrical double layer. We observe maximum slip velocity magnitude when the skimming layer thickness is very less than the thickness of the electrical double layer. For higher skimming layer thickness compared to the thickness of electrical double layer, slip velocity magnitude attenuates, and the polymeric stress inside the skimming layer becomes zero. Enhanced fluid elasticity generates asymmetric flow structures inside the microchannel, which can also be achieved by imposing an asymmetric surface charge along the channel walls. Our present analysis highlights the complex flow dynamics of the EOF of biofluids/polymeric fluids with a near‐wall region depleted of macro‐molecules.
In Vivo Transformation of a Novel Polyfluoroether Surfactant
Authors: Folkerson Andrew P. , Joudan Shira , Mabury Scott A. , D'eon Jessica C.
Published: November 2021

Per- and polyfluoroalkyl substances are a class of fluorochemicals that can degrade into perfluoroalkyl acids, which are well known to be persistent in the environment. It is thus important that novel fluorinated surfactants be designed to degrade into small, nonbioaccumulative products. We report the biotransformation and elimination kinetics of one such novel polyfluorinated surfactant, di(polyfluoroether thioether(S)-oate) sulfonate (diFESOS), and its metabolites. Biotransformation was investigated in vitro using S9 liver fractions and in vivo in Sprague–Dawley rats. Rats dosed by oral gavage with diFESOS were found to have relatively fast elimination kinetics, with half-lives on the order of hours, compared with legacy fluorinated surfactants such as the disubstituted polyfluoroalkyl phosphates that have half-lives on the order of days. To interrogate degradation of the polyfluorinated chain, rats were then dosed with a polyfluoroether thioether alcohol (a suspected product of carboxylate cleavage of diFESOS) either orally or intravenously, and the novel metabolite 2H-3:2 polyfluoroether sulfonic acid (2H-3:2 PFESA) was identified. Perfluoropropionic acid was detected in rat urine and is likely a terminal product. The blood of orally dosed rats contained higher levels of metabolites than the blood of intravenously dosed rats, suggesting the importance of metabolism in the gut and liver. Elimination kinetics of all the novel metabolites were faster than their fully fluorinated counterparts. Environ Toxicol Chem 2021;40:3328–3336. © 2021 SETAC

Abstract

In vivo biotransformation and kinetics of a novel highly functionalized fluorinated surfactant. FESCA = polyfluoroether carboxylic acid; 2H-3:2 PFESA = 2H-3:2 polyfluoroether sulfonic acid.
Effect of boiling and oven roasting on some physicochemical properties of sunflower seeds produced in Far North, Cameroon
Authors: Tenyang Noel , Ponka Roger , Tiencheu Bernard , Tonfack Djikeng Fabrice , Womeni Hilaire Macaire
Published: November 2021

The effects of different processing methods on proximate composition, total phenolic content, antioxidant activity, lipid oxidation, and mineral contents of sunflower seeds produced in Far North Region of Cameroon were evaluated. Mean moisture, ash, lipid, protein, fiber, and carbohydrate contents of raw sunflower seeds were 6.60%, 2.55%, 44.65%, 20.17%, 4.08%, and 21.25%, respectively. The changes in moisture, ash (excepted in boiled samples), lipid, protein, fiber, and carbohydrate (excepted in roasted samples) were found to be significant for all cooking methods. Ash and lipid contents of samples roasted at 120°C were found to be significant when compared with other cooking methods. Antioxidant activity increased with treatment. After processing, the acid, peroxide, and thiobarbituric acid values increased significantly, whereas iodine value decreased. The roasting process improved the induction time, and samples roasted at 120°C were found to have the highest induction time (2.29 ± 0.09 hr). Raw sunflower seeds were good sources of potassium (K), magnesium (Mg), calcium (Ca), iron (Fe), zinc (Zn), and manganese (Mn). Increase in contents of Ca, Mg, Zn, Cu, and Fe was observed during processing. Roasting compared with boiling appeared to be the best cooking method of sunflower seeds concerning nutrient content, antioxidant stability, and lipid stability.
Assessment of thermodynamic performance of a 20 kW high‐temperature electrolysis system using advanced exergy analysis
Authors: Li Guoliang , Xiao Guoping , Guan Chengzhi , Hong Chunfeng , Yuan Benfeng , Li Tao , Wang Jian‐Qiang
Published: November 2021

The thermal efficiency of the high‐temperature solid oxide electrolysis cell system for steam electrolysis has drawn extensive concern in the energy conversion field. This work presents a thermodynamic investigation of a high‐temperature steam electrolysis system by conventional and advanced exergy analyses. A steady‐state simulation of a 20 kW high‐temperature steam electrolysis system is performed for system performance analysis. The thermal inefficiency of each component in the system is revealed by conventional exergy analysis. The predictions show the system exergy efficiency is 49.98%, H2‐compressor has the largest exergy destruction (6773.6 W, 39.16% of the total exergy destruction). Through advanced exergy analysis, the impacts of the interactions among components and the technical limitation with each component are considered. The results indicate the H2‐compressor has the highest exergy saving potential owing to the largest avoidable exergy destruction (1935 W), followed by the stack and vapor generator. Thus, the solid oxide electrolysis cell stack, H2‐compressor, and vapor generator have tremendous potential in energy conservation. Advanced exergy analysis also indicates the interactions among components have less influence on the exergy destruction which means most measures toward improving high‐temperature steam electrolysis systems should be taken to improving each component itself rather than interconnections among components.
MHD free convective dissipative flow past a porous plate in a porous medium in the presence of radiation and thermal diffusion effects
Authors: Chamuah Kalyan , Ahmed Nazibuddin
Published: November 2021

The problem of a hydromagnetic convective flow of an electrically incompressible viscous conducting fluid past a uniformly moving vertical porous plate is investigated analytically, taking into consideration radiation and thermal diffusion effects. A constant suction velocity is applied to the plate. A uniformly strong magnetic field is supposed to be applied normally to the plate and directed into the fluid region. To find a solution to the problem, an asymptotic series expansion method is used. The effects of thermal diffusion, magnetic field, porosity parameter, thermal radiation, and Grashof number are mainly focused on the discussion of the current problem. Increasing Soret number (Sr) hikes the velocity profile and skin friction but declines Sherwood number. Also, it has been found that, when the magnetic parameter (M) increased, the fluid velocity and the concentration profile decreased. The current results show a good deal of agreement with previously published work. The findings of this study could be relevant in a variety of applications, including diffusion processes involving molecular diffusion of species with molar concentration.
The modulation of SIRT1 and SIRT3 by natural compounds as a therapeutic target in doxorubicin‐induced cardiotoxicity: A review
Authors: Tabrizi Fatemeh B. , Yarmohammadi Fatemeh , Hayes A. Wallace , Karimi Gholamreza
Published: November 2021

Doxorubicin (DOX) is a potent antitumor agent with a broad spectrum of activity; however, irreversible cardiotoxicity resulting from DOX treatment is a major issue that limits its therapeutic use. Sirtuins (SIRTs) play an essential role in several physiological and pathological processes including oxidative stress, apoptosis, and inflammation. It has been reported that SIRT1 and SIRT3 can act as a protective molecular against DOX‐induced myocardial injury through targeting numerous signaling pathways. Several natural compounds (NCs), such as resveratrol, sesamin, and berberine, with antioxidative, anti‐inflammation, and antiapoptotic effects were evaluated for their potential to suppress the cardiotoxicity induced by DOX via targeting SIRT1 and SIRT3. Numerous NCs exerted their therapeutic effects on DOX‐mediated cardiac damage via targeting different signaling pathways, including SIRT1/LKB1/AMPK, SIRT1/PGC‐1α, SIRT1/NLRP3, and SIRT3/FoxO. SIRT3 also ameliorates cardiotoxicity by enhancing mitochondrial fusion.
Extracellular vesicles released by human retinal pigment epithelium mediate increased polarised secretion of drusen proteins in response to AMD stressors
Authors: Flores‐Bellver Miguel , Mighty Jason , Aparicio‐Domingo Silvia , Li Kang V. , Shi Cui , Zhou Jing , Cobb Hannah , McGrath Patrick , Michelis German , Lenhart Patricia , Bilousova Ganna , Heissel Søren , Rudy Michael J. , Coughlan Christina , Goodspeed Andrew E. , Becerra S. Patricia , Redenti Stephen , Canto‐Soler M. Valeria
Published: November 2021

Age‐related macular degeneration (AMD) is a leading cause of blindness worldwide. Drusen are key contributors to the etiology of AMD and the ability to modulate drusen biogenesis could lead to therapeutic strategies to slow or halt AMD progression. The mechanisms underlying drusen biogenesis, however, remain mostly unknown. Here we demonstrate that under homeostatic conditions extracellular vesicles (EVs) secreted by retinal pigment epithelium (RPE) cells are enriched in proteins associated with mechanisms involved in AMD pathophysiology, including oxidative stress, immune response, inflammation, complement system and drusen composition. Furthermore, we provide first evidence that drusen‐associated proteins are released as cargo of extracellular vesicles secreted by RPE cells in a polarised apical:basal mode. Notably, drusen‐associated proteins exhibited distinctive directional secretion modes in homeostatic conditions and, differential modulation of this directional secretion in response to AMD stressors. These observations underpin the existence of a finely‐tuned mechanism regulating directional apical:basal sorting and secretion of drusen‐associated proteins via EVs, and its modulation in response to mechanisms involved in AMD pathophysiology. Collectively, our results strongly support an active role of RPE‐derived EVs as a key source of drusen proteins and important contributors to drusen development and growth.
Glia: A major player in glutamate–GABA dysregulation‐mediated neurodegeneration
Authors: Sood Anika , Preeti Kumari , Fernandes Valencia , Khatri Dharmendra Kumar , Singh Shashi Bala
Published: November 2021

The imbalance between glutamate and γ‐aminobutyric acid (GABA) results in the loss of synaptic strength leading to neurodegeneration. The dogma on the field considered neurons as the main players in this excitation‐inhibition (E/I) balance. However, current strategies focusing only on neurons have failed to completely understand this condition, bringing up the importance of glia as an alternative modulator for neuroinflammation as glia alter the activity of neurons and is a source of both neurotrophic and neurotoxic factors. This review's primary goal is to illustrate the role of glia over E/I balance in the central nervous system and its interaction with neurons. Rather than focusing only on the neuronal targets, we take a deeper look at glial receptors and proteins that could also be explored as drug targets, as they are early responders to neurotoxic insults. This review summarizes the neuron–glia interaction concerning GABA and glutamate, possible targets, and its involvement in the E/I imbalance in neurodegenerative diseases like Alzheimer's disease, Parkinson's disease, Huntington's disease, and multiple sclerosis.
“Sinking dead”—How zooplankton carcasses contribute to particulate organic carbon flux in the subantarctic Southern Ocean
Authors: Halfter Svenja , Cavan Emma L. , Butterworth Philip , Swadling Kerrie M. , Boyd Philip W.
Published: November 2021

Zooplankton carcasses are an important, yet understudied, pathway of the biological gravitational pump. To understand their contribution to the downward carbon flux in the subantarctic, carcasses of the copepod Neocalanus tonsus were analyzed for carbon content, microbial remineralization rates, and sinking velocities. In addition, the sensitivity of carcass flux to varying mortality, microbial turnover, and sinking velocity rates was analyzed and compared to carbon flux measurements from sediment traps. Microbial decomposition rates (between 0.02 and 0.16 d−1) were comparable to those of marine snow, highlighting the importance of carcasses as microbial hotspots. High sinking velocities (730 ± 182 m d−1) suggest that particulate organic carbon flux to the deep ocean is substantial. Carcass flux is sensitive to a change in sinking velocity but appears less sensitive to fluctuations in microbial decomposition rate. More research on zooplankton mortality and the factors that influence carcass sinking through the water column is needed to quantify the carcass‐mediated carbon export and enable their inclusion in marine ecosystem and biogeochemical models.
Hydrogen uptake and diffusivity in steel armor wires with different chemical composition, carbide distribution, grain size, and degree of deformation
Authors: Skilbred Ellen S. , Kappes Mariano , Iannuzzi Mariano , Johnsen Roy
Published: November 2021

In this study, six flexible pipe steel armor wires used in oil and gas transportation are characterized, and their hydrogen diffusion coefficients and hydrogen uptakes are measured using an electrochemical hydrogen permeation technique. The wires have ferritic–pearlitic microstructures with round, lamellar, or partially lamellar carbides and the shape and orientation of the grains indicate that the microstructures were plastically deformed to different degrees. It was assumed that hydrogen was transported through the ferrite, so the presence of cementite in the steel armor wires leads to longer hydrogen diffusion paths through the ferrite, which was quantified with a tortuosity factor. After compensating for tortuosity, the normalized steady‐state flux shows a tendency to increase as the grain size decreases. The effective diffusion coefficients increase with a decrease of the ferrite–cementite interface area, suggesting trapping on the ferrite–cementite interfaces. The uptake of diffusible hydrogen was lowest for the least plastically deformed materials and about twice as high for the more plastically deformed materials.
Enhancement of mechanical properties and corrosion resistance of Mg–2Zn–0.5Zr–1.5Dy (mass%) alloy by a combination of heat treatment and hot extrusion
Authors: Li Huan , Wen Jiuba , Liu Ya , He Junguang
Published: November 2021

To enhance the mechanical properties and poor corrosion resistance of magnesium alloy in vitro, the as‐cast Mg–2Zn–0.5Zr–1.5Dy (mass%) magnesium alloy was subjected to two types of extrusion treatment, one is hot extrusion (denoted as ET alloy), the other is heat treatment followed by hot extrusion (denoted as HE alloy). The microstructure, mechanical properties, and corrosion behaviors of these extruded alloys are assessed. The results show that the HE alloy has superior mechanical properties and a slower corrosion rate than the ET alloy. The yield strength and elongation of the HE alloy reach 287 ± 10 MPa and 17.6 ± 0.5%, respectively, and its corrosion rate is only 0.59 ± 0.16 mm year−1. After hot extrusion, microscale and nanoscale second‐phase exist in the extruded alloys, and the nanoscale second‐phase can improve their mechanical properties by second‐phase strengthening. However, the presence of microscale second phase can cause galvanic corrosion and result in poor corrosion resistance. The HE alloy has good properties due to it containing more nanoscale second‐phase and fewer microscale second‐phase.
Tuning Microphase Separation, Thermal Characteristics, and Physicomechanical Properties of Shape Memory Polyurethanes by Incorporation of Isocyanate‐Modified Fe3O4 Magnetic Nanoparticles
Authors: Babaie Amin , Rezaei Mostafa , Roghani‐Mamaqani Hossein
Published: November 2021

Fe3O4 magnetic nanoparticles (MNPs) are subsequently modified with (3‐aminopropyl) triethoxysilane (APTES) and octadecyl isocyanate (OD) to yield MNPs‐g‐OD. Fourier‐transform infrared (FTIR), X‐ray diffraction (XRD), thermogravimetric analysis (TGA), and vibrating sample magnetometer (VSM) verified successful modification of MNPs with three different ratios of OD. Shape memory polyurethane (SMPU) nanocomposites containing 4 wt% of the neat, APTES‐grafted, and OD‐grafted MNPs are prepared through solution casting, where a strong correlation is achieved between the microstructure, crystallinity, thermal, and mechanical properties of the nanocomposites. Phase mixing degree of the soft and hard phases is increased by hydrogen bonding between the OD and polyurethane (PU) chains, causing to decrease of crystallization ability of PU chains. Field‐emission scanning electron microscopy (FE‐SEM) images show that high dispersion of MNPs‐g‐OD reduces the number and size of their aggregation sites in the PU matrix. The nanocomposites show high Young's modulus, because of increasing hydrogen bonding index of carbonyl groups with incorporation of MNPs‐g‐OD into the PU matrix. The nanocomposites show lower Young's modulus with increasing the degree of crystallinity. Shape memory studies indicated that all the samples have considerable shape memory abilities at 50 °C and room temperature. However, shape fixity ratios show a close dependence on the degree of crystallinity at room temperature.