bluuebunny/crossref_metadata_2025 huggingface dataset:
Modification of Landau Levels in a 2D Ring Due to Rotation Effects and Edge States
Authors: Pereira Luís Fernando C. , Silva Edilberto O.
Published: April 2023

The properties of a 2D quantum ring under rotating and external magnetic field effects are investigated. The Landau levels and their inertial effects on them are initially analyzed. Among the results obtained, it is emphasized that the rotation lifted the degeneracy of Landau levels. The second part deals with the electronic confinement in a 2D ring modeled by a hard wall potential. The eigenstates are described by Landau states as long as they are not too close to the ring edges. On the other hand, near the ring edges, the energies increase monotonically. These states are known as edge states. Edge states have a significant role in the physical properties of the ring. Thus, the Fermi energy and magnetization are analyzed. In the specific case of magnetization, two approaches are considered. In the first approach, an analytical result for magnetization is obtained but without considering rotation. Numerical results show the de Haas‐Van Alphen (dHvA) oscillations. In the second approach, rotating effects are considered. In addition to the dHvA oscillations, the Aharonov–Bohm‐type (AB) oscillations are verified, which are associated with the presence of edge states. The effects of rotation on the results are discussed and it is found that rotation is responsible for inducing AB oscillations.
Enhancement of the Quantum Coherence in a Hierarchical Environment System by Weak Measurement and Weak Measurement Reversal
Authors: Bai Xue‐Min , Chen Xin‐Yu , Shi Jun‐Jie , Bai Xue‐Yun , Li Jun‐Qi , Liang Jiu‐Qing
Published: April 2023

The quantum coherence of a two‐qubit system in which each qubit is coupled to its own hierarchical environment is studied. The effect of the hierarchical environment is explored in order to improve the coherence effectively. It is discovered that the dynamics of coherence can be manipulated by the number N of the second‐layer cavities (), the coupling strengths Ω0, Ω, κ, respectively for the qubit‐cavity (m0), nearest‐neighbor, and m0‐ cavities. It depends also on the decay rate Γ of second‐layer cavities. Furthermore, an effective scheme for enhancing coherence is proposed by using weak measurement and weak measurement reversal. The explicit conditions of the optimal measurement strengths to improve the coherence comparatively are derived. It is seen that the final stable value of the coherence is independent of the number N of second‐layer cavities but is related to the weak measurement strength m when the coupling strength between two nearest‐neighbor cavities is taken into account.
Anomalous Spin Textures in a 2D Topological Superconductor Induced by Point Impurities
Authors: Martínez Dunkan , Díaz‐Fernández Álvaro , Orellana Pedro A. , Domínguez‐Adame Francisco
Published: April 2023

Topological superconductors are foreseen as good candidates for the search of Majorana zero modes, where they appear as edge states and can be used for quantum computation. In this context, it becomes necessary to study the robustness and behavior of electron states in topological superconductors when a magnetic or non‐magnetic impurity is present. The focus is on scattering resonances in the bands and on spin texture to know what the spin behavior of the electrons in the system will be. It is found that the scattering resonances appear outside the superconducting gap, thus providing evidence of topological robustness. Non‐trivial and anisotropic spin textures related to the Dzyaloshinskii–Moriya interaction are also found. The spin textures show a Ruderman–Kittel–Kasuya–Yosida interaction governed by Friedel oscillations. It is believed that the results are useful for further studies which consider many‐point‐impurity scattering or a more structured impurity potential with a finite range.
Copper(I)‐Catalyzed Conjugate Addition/Enantioselective Protonation with Selenols and α‐Substituted α,β‐Unsaturated Thioamides
Authors: Tian Hu , Zhang Hong‐Ming , Yin Liang
Published: April 2023

Herein, a copper(I)‐catalyzed asymmetric conjugate addition/protonation with selenols and α‐substituted α,β‐unsaturated thioamides is disclosed, which affords a series of chiral selenides in high to excellent enantioselectivity. As for both selenols and α‐substituted α,β‐unsaturated thioamides, the reaction enjoys broad substrate scopes. The present catalytic system is also successfully applied to asymmetric selenation of β‐substituted α,β‐unsaturated thioamides. A [Cu‐(R,RP)‐TANIAPHOS]‐SePh species is characterized by its 77Se NMR spectra, which gives a chemical shift at δ 462 ppm. Moreover, a {[Cu‐(R)‐TOL‐BINAP]‐SePh}2 species is characterized by X‐ray analysis, which confirms the formation of Cu−Se bond in the reaction. Finally, the transformations of the thioamide group to amine and thioester are demonstrated to be straightforward.
Elucidation of a Dearomatization Route in the Biosynthesis of Oxysporidinone Involving a TenA‐like Cytochrome P450 Enzyme
Authors: Li Dan , Wang Wenxuan , Xu Kangping , Li Jing , Long Bi , Li Zhansheng , Tan Guishan , Yu Xia
Published: April 2023

Oxidative dearomatization of phenols is an important transformation for synthesis of complex molecules. Oxysporidinone and related 2‐pyridones feature a hydroxy‐substituted cyclohexanone ring, which has been proposed to form by phenol dearomatization, although the details of the biochemical process are still unknown. In this study, we identified the oxysporidinone biosynthetic gene cluster in Fusarium oxysporum by regulator activation and gene knockout studies. Through in vivo and in vitro studies, we confirmed that the phenol dearomatization process involves two enzymes. OsdM, a TenA‐like cytochrome P450 with expected ring‐expansion activity, converts the phenol ring and the 4‐hydroxy‐2‐pyridone core into an unexpected fused [6‐5‐6] ring system. OsdN, on the other hand, catalyzes two successive ene reduction reactions, followed by hydroxylation by OsdM. This new route enriches current knowledge on enzymatic phenol dearomatization and the mechanism of TenA‐like P450s.
Design of a Bilateral Disulfurating Reagent for Unsymmetrical Polysulfidation
Authors: Tian Qingqiang , Li Yahui
Published: April 2023

In this study, we designed a bilateral disulfurating reagent via S−S motif “snip and stitch” processes, allowing diverse functional groups to be bridged via S−S bonds. The reagent is readily synthesized in high yield using a one‐step reaction from easily available starting materials and is air‐stable. With this reagent, diverse electrophiles including inactivated alkyl Cl/Br/I/OMs and benzyl chloride were sequentially installed on either side of the S−S motif. Natural products, agrochemicals, and pharmaceuticals can be successively cross‐linked with S−S bonds. Notably, the disulfurating reagent can be used in cyclic disulfide synthesis. At last, some desired products of this work showed good antibacterial activities, which could be employed as novel candidates to control plant pathogenic bacteria.
Photo‐Driven Iron‐Induced Non‐Oxidative Coupling of Methane to Ethane
Authors: Zhang Huizhen , Zhong Wanfu , Gong Qiaobin , Sun Pengfei , Fei Xiaozhen , Wu Xuejiao , Xu Sha , Zhang Qinghong , Fu Gang , Xie Shunji , Wang Ye
Published: April 2023

Photo‐driven CH4 conversion to multi‐carbon products and H2 is attractive but challenging, and the development of efficient catalytic systems is critical. Herein, we construct a solar‐energy‐driven redox cycle for combining CH4 conversion and H2 production using iron ions. A photo‐driven iron‐induced reaction system was developed, which is efficient at selective coupling of CH4 as well as conversion of benzene and cyclohexane under mild conditions. For CH4 conversion, 94 % C2 selectivity and a C2H6 formation rate of 8.4 μmol h−1 is achieved. Mechanistic studies reveal that CH4 coupling is induced by hydroxyl radical, which is generated by photo‐driven intermolecular charge migration of an Fe3+ complex. The delicate coordination structure of the [Fe(H2O)5OH]2+ complex ensures selective C−H bond activation and C−C coupling of CH4. The produced Fe2+ can be used to reduce the potential for electrolytic H2 production, and then turns back into Fe3+, forming an energy‐saving and sustainable recyclable system.
Exploring Synthetic Strategies for 1H‐Indazoles and Their N‐Oxides: Electrochemical Synthesis of 1H‐Indazole N‐Oxides and Their Divergent C−H Functionalizations
Authors: Arepally Sagar , Kim Taehoon , Kim Gyeongho , Yang Haesik , Park Jin Kyoon
Published: April 2023

The selective electrochemical synthesis of 1H‐indazoles and their N‐oxides and the subsequent C−H functionalization of the 1H‐indazole N‐oxides are described. The electrochemical outcomes were determined by the nature of the cathode material. When a reticulated vitreous carbon cathode was used, a wide range of 1H‐indazole N‐oxides were selectively synthesized, and the electrosynthesis products were deoxygenated to N‐heteroaromatics, owing to cathodic cleavage of the N−O bond via paired electrolysis, when a Zn cathode was used. The scope of this electrochemical protocol is broad, as both electron‐rich and electron‐poor substrates were tolerated. The potency of this electrochemical strategy was demonstrated through the late‐stage functionalization of various bioactive molecules, making this reaction attractive for the synthesis of 1H‐indazole derivatives for pharmaceutical research and development. Detailed mechanistic investigations involving electron paramagnetic resonance spectroscopy and cyclic voltammetry suggested a radical pathway featuring iminoxyl radicals. Owing to the rich reactivity of 1H‐indazole N‐oxides, diverse C−H functionalization reactions were performed. We demonstrated the synthetic utility of 1H‐indazole N‐oxides by synthesizing the pharmaceutical molecules lificiguat and YD (3); key intermediates for bendazac, benzydamine, norepinephrine/serotonin reuptake inhibitors, SAM‐531, and gamendazole analogues; and a precursor for organic light‐emitting diodes.
Linker Vacancy Engineering of a Robust ftw‐type Zr‐MOF for Hexane Isomers Separation
Authors: Guo Fu‐An , Wang Jing , Chen Cailing , Dong Xinglong , Li Xingyu , Wang Hao , Guo Peng , Han Yu , Li Jing
Published: April 2023

Discrimination of physically similar molecules by porous solids represents an important yet challenging task in industrially relevant chemical separations. Precisely controlled pore dimension and/or tailored pore surface functionality are crucial to achieve high‐efficiency separation. Metal‐organic frameworks (MOFs) are promising candidates for these challenging separations in light of their structural diversity as well as highly adjustable pore dimension/functionality. We report here a microporous, ftw‐type Zr‐based MOF structure, HIAM‐410 (HIAM=Hoffmann Institute of Advanced Materials), built on hexanuclear Zr6 cluster and pyrene‐1,3,6,8‐tetracarboxylate (ptc4−). Its crystallographic structure has been determined using continuous rotation electron diffraction (cRED) technique combined with Rietveld refinement against powder X‐ray diffraction data, aided by low‐dose high‐resolution transmission electron microscopy (HRTEM) imaging. The compound features exceptional framework stability that is comparable to the prototype MOF UiO‐66. Interestingly, the linker vacancies in the pristine MOF structure could be partially restored by post‐synthetic linker insertion. Its separation capability of hexane isomers is enhanced substantially upon the linker vacancy engineering. The restored structure exhibits efficient splitting of monobranched and dibranched hexane isomers at both room temperature and industrially relevant temperature.
Concise Synthesis of Chiral Tricyclic Lactams by Tandem Dynamic Kinetic Asymmetric Reductive Amination/Lactamization Using Ammonium Salts
Authors: Wang Jingxin , Shi Yongjie , Wang Fangyuan , Huang Fanping , Bai Shao‐Tao , Zhao Yu , Zhang Xumu
Published: April 2023

The atom‐ and step‐efficient synthesis of chiral fused tricyclic lactams from readily available ketoesters using cheap ammonium salts as the nitrogen source is reported. This ruthenium‐catalyzed system operates through an efficient tandem dynamic kinetic asymmetric reductive amination (ARA)/lactamization and produces chiral fused tricyclic lactams in high yields with excellent diastereo‐ and enantioselectivity (up to >99 % ee, >20 : 1 dr and 98 % yield). The robust method was also applied to the concise synthesis of key intermediates in the synthesis of rivastigmine analogues and chiral N‐heterocyclic carbene catalysts.
A Stress Self‐Adaptive Structure to Suppress the Chemo‐mechanical Degradation for High Rate and Ultralong Cycle Life Sodium Ion Batteries
Authors: Liu Yiming , Wang Jing , Shi Qinhao , Yan Mouhui , Zhao Shengyu , Feng Wuliang , Qi Ruijuan , Xu Jiaqiang , Luo Jiayan , Zhang Jiujun , Zhao Yufeng
Published: April 2023

Transition‐metal phosphides (TMPs) as typical conversion‐type anode materials demonstrate extraordinary theoretical charge storage capacity for sodium ion batteries, but the unavoidable volume expansion and irreversible capacity loss upon cycling represent their long‐standing limitations. Herein we report a stress self‐adaptive structure with ultrafine FeP nanodots embedded in dense carbon microplates skeleton (FeP@CMS) via the spatial confinement of carbon quantum dots (CQDs). Such an architecture delivers a record high specific capacity (778 mAh g−1 at 0.05 A g−1) and ultra‐long cycle stability (87.6 % capacity retention after 10 000 cycles at 20 A g−1), which outperform the state‐of‐the‐art literature. We decode the fundamental reasons for this unprecedented performance, that such an architecture allows the spontaneous stress transfer from FeP nanodots to the surrounding carbon matrix, thus overcomes the intrinsic chemo‐mechanical degradation of metal phosphides.
Nickel‐Catalyzed Tunable Enantioconvergence and Kinetic Resolution in the Coupling of Tertiary Cyclobutenols with Arylboroxines
Authors: Yan Xufei , Zhu Yulei , Xia Ying
Published: April 2023

We report that a nickel catalyst system with a modified 1,1′‐spirobiindane‐7,7′‐diol‐phosphoramidite (SPINOL) as the chiral ligand can enable the coupling of tertiary cyclobutenols and arylboroxines in an enantioconvergent manner, providing cyclobutenes with an all‐carbon quaternary stereocenter in good yields (up to 84 % yield) with excellent enantioselectivities (up to >99 % ee). Moreover, the catalytic system can be applied in the kinetic resolution of cyclobutenols under slightly modified conditions, giving enantioenriched tertiary cyclobutenols with ansfactor of up to >200. The reaction uses free hydroxyl groups as the leaving group without additional activation while the strained ring remains untouched. Preliminary mechanistic studies reveal that the inherent discrepant reactivity of the two enantiomers is the key to the controllable enantioconvergent and kinetic resolution process.
An effective additive for copper‐catalyzed hydroxylation of aryl iodides
Authors: Sakaguchi Tomoya , Shibata Tomohiro , Fukuda Yusuke , Tazawa Aya , Uozumi Yasuhiro , Matsumura Yoshimasa , Shimomura Osamu , Ohtaka Atsushi
Published: April 2023

Additive screening was conducted for copper‐catalyzed hydroxylation of aryl iodides. Polyethylene glycol (PEG)‐200 proved to be the most effective additive; whereas, longer chain PEGs (PEG‐300, PEG‐600, PEG‐4000, and PEG‐6000), other alcohols, and compounds including oxygen reduced the reaction efficiency. The reaction occurred smoothly under milder conditions than those reported previously. Using polystyrene‐stabilized Cu nanoparticles as the catalyst, a reusable system could be established.
Functionalized polyacrylonitrile particles as a promising support for the immobilization of laccase fromTrametes versicolor
Authors: Vieira Yago Araujo , Henriques Rosana Oliveira , Gurgel Danyelle , Hartmann Diana , Machado Ricardo Antonio Francisco , de Oliveira Débora , Oechsler Bruno Francisco , Furigo Agenor
Published: April 2023

This work evaluates the potential of polyacrylonitrile particles (PAN) as support for laccase fromTrametes versicolorimmobilization. The slurry polymerization method forms mesoporous particles with low surface area and low maximum pore volume in desorption. The particles were chemically modified by consecutive alkaline and acid hydrolysis, followed by amination and activation with glutaraldehyde to enzyme immobilization. The laccase immobilization yield was 99.48% and 14.29% using the functionalized and non‐functionalized particles, respectively. The enzyme activity was measured by the oxidation of 2,2′‐azino‐bis(3‐ethylbenzthiazoline‐6‐sulfonic acid) at different pHs and temperatures. The PAN/laccase derivative was hyperactivated at pH 3, up to 3 times higher than the free enzyme, and performed better at 50°C after 6 h of incubation, with relative activity up to 33% higher than the free enzyme. However, both enzymes denatured when the conditions reached pH 8 and 70°C. The PAN/laccase retained 89% of the initial activity after 30 days of storage at 5°C. It was possible to reuse the enzymatic derivative for 5 cycles, with up to 50% residual activity, under 50°C and pH 3. These results show the potential of this new support for laccase immobilization and further applications of industrial interest.
Investigating the Molecular Orientation and Thermal Stability of Spiro‐OMeTAD and its Dopants by Near Edge X‐Ray Absorption Fine Structure
Authors: Brady‐Boyd Anita , Hazeldine Kerry , Cross Rachel E. , Ren Gongxizi , Connell Arthur , Kershaw Christopher P. , Holliman Peter J. , Evans D. Andrew
Published: April 2023

This study describes the utilization of near edge X‐ray absorption fine structure (NEXAFS) to investigate the hole transporting material (HTM) 2,2ʹ,7,7ʹ‐tetrakis(N,N‐di‐p‐methoxyphenylamine)‐ 9,9ʹ‐spirobifluorene (Spiro‐OMeTAD) and its most common dopants, lithium bis‐(trifluoromethylsulfonyl) imide (LiTFSI), 4‐tert‐butylpiridine (tBP), and 2,3,5,6‐tetrafluoro‐7,7,8,8‐tetracyanoquinodimethane (F4‐TCNQ). By changing the angle of the sample with respect to the beam, the orientation of the molecules on the surface can be observed. The data suggest that it is difficult to determine any orientational preference for Spiro‐OMeTAD deposited on a surface due to the 3D propeller‐like geometry of this molecule. Both doped and undoped samples show thermal stability beyond the glass transition temperature of the molecules. Significant changes to the Spiro‐OMeTAD spectra are observed with the addition of the dopants, in particular the C K‐edge. Differences are also observed in the valence band spectra when dopants are added. It is also demonstrated how the doping combination of LiFTSI with tBP and, F4‐TCNQ act as p‐type dopants by altering the position of the HOMO levels. The F4‐TCNQ induces a larger change in the HOMO levels when compared to the LiTFSI and tBP. These results are important to increase the understanding of Spiro‐OMeTAD and the effect dopants have on this material for next generation solar cells.
Engineering Natural Layered Framework for Low and Anisotropic Thermal Conductivity
Authors: Li Yuanlong , Kong Mengruizhe , Bai Wei , Sun Liang , Li Huiyi , Xiao Chong , Xie Yi
Published: April 2023

The development of nano–manufacture technology in the twenty‐first century has paved the way for artificial nanostructure constructions like man–made superlattices, providing historical breakthroughs in thermal physics and thermoelectrics by the modulation of phonons. Still, high–performance thermal insulators haven't come into operation due to the arduousness, costing and unscalability of artificiality. Herein, intentional engineering on a so–called ‘natural superlattice’ with alternating PbSe– and Bi2Se3–layer crystal structure is brought forth to recreate the mechanism of artificial superlattices and boost phonon localization. The thermal conductivity notably shows a direction–specific reduction, leading to minimum approaching and enhanced anisotropy. The modification of the natural framework and its effects have been supported by various transport and structure studies. This work sets a generalizable example for natural layered material engineering that bridges between the inflexible, changeless but self–assembled natural layered compounds, and the highly efficient, delicately tailored but unscalable artificial superlattice complexes. The methodology promises new horizons for practicable thermal management.
Transition Characteristics of Non‐Hermitian Skin Effects in a Zigzag Lattice Without Chiral Symmetry
Authors: Wu Xiaoxiong , Wang Luojia , Chen Shihua , Chen Xianfeng , Yuan Luqi
Published: April 2023

Non‐Hermitian systems recently have attracted tremendous attention due to their plentiful unique and fascinating properties, among which is the localization of an otherwise extensive bulk eigen‐state at the boundary when the open boundary condition (OBC) is imposed, an interesting phenomenon now referred to as non‐Hermitian skin effect (NHSE). Here, a non‐Hermitian Zigzag lattice model with/without chiral symmetry is investigated with respect to different nearest‐neighbor and long‐range hopping amplitudes and study the transition signature of NHSE by extracting information from the complex eigen‐energy spectra of the system under the periodic boundary condition (PBC), which is verified by the directional inverse participation ratio under OBC. Such an approach provides great simplicity in judging transitions of NHSE especially in lattices without chiral symmetry, where the obtained transition signatures are further confirmed by calculating the topological winding number of the energy under PBC. This work reveals a fundamental way to explore transitions of NHSE, and has a potential in helping understand more other complicated topological physics unique to non‐Hermitian systems.
Synergistically Improving the Stability and Operating Potential of Organic Cathodes for Sodium‐Ion Battery
Authors: Suriyakumar Shruti , Mazumder Aniruddha , Dilip Patoju Sai , Hariharan Mahesh , Shaijumon Manikoth M.
Published: April 2023

Establishing a sustainable energy solution is one of the most important issues in achieving a greener community. Given the geographically limited cobalt resources, the rising concerns about the growth of electric vehicle sectors driven by lithium‐ion batteries consisting of cobalt‐based cathodes have pushed the research community to probe alternate avenues. In this endeavor, employing organic electrodes can open the road to green and sustainable batteries. Among many new emerging candidates, polyimides are still being considered as cathode candidates owing to their tunability. This work envisaged tailoring the reduction potential and enhancing the cycling stability of a perylene polyimide‐based organic cathode through a dual modification strategy. The influence of the twist induced by chlorine functionality at the bay position of perylene diimide and the role of the linker is systematically summarized. The correlation between the reduction potentials and the electron‐withdrawing ability of the four‐chlorine bay‐substituent was supported by HOMO‐LUMO energy levels and orbital iso‐surface studies of the monomers. The accompanying thiourea linker group has significantly increased the cycling stability for 200 cycles at 1 A g−1 current density. This approach can be expanded to other organic battery chemistries for significantly enhanced electrochemical performance.
New Insights into Self‐Discharge and Heat Generation in Magnesium Batteries
Authors: Ul Mohsin Ijaz , Riedel Sibylle , Xiu Yanlei , Zhao‐Karger Zhirong , Ziebert Carlos
Published: April 2023

Mo6S8 in the Chevrel Phase (CP) and 14‐polyanthraquinone (14PAQ) cathode materials‐based coin cells were assembled against Mg‐foil as an anode by using 0.3 M magnesium tetrakis (hexafluoroisopropyloxy) borate Mg[B(hfip)4]2/dimethoxyethane (DME), 0.5 M Mg[B(hfip)4]2/DME and 0.5 M Mg[B(hfip)4]2/tetraglyme (G4) electrolytes. The heat generation of those three variants was compared using a sensitive MS80 Tian‐Calvet calorimeter. The Chevrel Phase Mo6S8 was found to generate less heat than the organic 14PAQ. However, its specific capacity was also comparatively lower than for the organic cathode material. It is equally important for battery kinetics to have a well‐designed electrolyte, therefore different solvents with the same electrolyte salt were utilized. Noticeable differences were observed and in tetraglyme solvent stable cycling and fewer self‐discharge phenomena were detected. However, the activation process needs more cycles to achieve the required capacity in the case of the Chevrel Phase. The generated heat during cycling indicated the high resistances, swelling/contraction in organic cathodes leading to higher heat generation, and poor capacity retention. To overcome self‐discharging in Mg batteries, side reactions/dissolution of cathode materials, electrolyte saturation and the formed interfaces on the anode side must be considered.
Adaptive data collection for intraindividual studies affected by adherence
Authors: Monacelli Greta , Zhang Lili , Schlee Winfried , Langguth Berthold , Ward Tomás E. , Murphy Thomas B.
Published: April 2023

Recently, the use of mobile technologies in ecological momentary assessments (EMAs) and interventions has made it easier to collect data suitable for intraindividual variability studies in the medical field. Nevertheless, especially when self‐reports are used during the data collection process, there are difficulties in balancing data quality and the burden placed on the subject. In this paper, we address this problem for a specific EMA setting that aims to submit a demanding task to subjects at high/low values of a self‐reported variable. We adopt a dynamic approach inspired by control chart methods and design optimization techniques to obtain an EMA triggering mechanism for data collection that considers both the individual variability of the self‐reported variable and of the adherence. We test the algorithm in both a simulation setting and with real, large‐scale data from a tinnitus longitudinal study. A Wilcoxon signed rank test shows that the algorithm tends to have both a higher F1 score and utility than a random schedule and a rule‐based algorithm with static thresholds, which are the current state‐of‐the‐art approaches. In conclusion, the algorithm is proven effective in balancing data quality and the burden placed on the participants, especially in studies where data collection is impacted by adherence.
Digital by design approach to develop a universal deep learning AI architecture for automatic chromatographic peak integration
Authors: Satwekar Abhijeet , Panda Anubhab , Nandula Phani , Sripada Sriharsha , Govindaraj Ramachandiran , Rossi Mara
Published: April 2023

Chromatographic data processing has garnered attention due to multiple Food and Drug Administration 483 citations and warning letters, highlighting the need for a robust technological solution. The healthcare industry has the potential to greatly benefit from the adoption of digital technologies, but the process of implementing these technologies can be slow and complex. This article presents a “Digital by Design” managerial approach, adapted from pharmaceutical quality by design principles, for designing and implementing an artificial intelligence (AI)‐based solution for chromatography peak integration process in the healthcare industry. We report the use of a convolutional neural network model to predict analytical variability for integrating chromatography peaks and propose a potential GxP framework for using AI in the healthcare industry that includes elements on data management, model management, and human‐in‐the‐loop processes. The component on analytical variability prediction has a great potential to enable Industry 4.0 objectives on real‐time release testing, automated quality control, and continuous manufacturing.
Behavior of trifloxystrobin and propineb as combination product in tomato (Solanum lycopersicum) and their risk assessment for human health
Authors: Litoriya Nitesh S. , Patel Jignesh H. , Thakor Pritesh M. , Chauhan Nirmalsinh R. , Chawla Suchi , Shah Paresh G.
Published: April 2023

Fungicides have their own unique characteristics and modes of action; a combination formulation [combination product (combi product)] of trifloxystrobin and propineb was applied to tomatoes for their dissipation kinetics and to ensure consumer safety. The combi product was applied at a 10‐day interval with standard (61.25 + 1072.75 g a.i. ha−1) and double (122.5 + 2145.50 g a.i. ha−1) doses. The efficient analytical method was established using the quick, easy, cheap, effective, rugged, and safe (QuEChERS) approach followed by LC–MS. The maximum residue levels of 0.15 and 0.35 mg kg−1 of trifloxystrobin were detected in tomato fruits immediately after application at standard and double doses, respectively. The corresponding levels of propineb as carbon disulfide were 0.47 and 0.90 mg kg−1, respectively. Considering trifloxystrobin (0.7 mg kg−1) codex maximum residue limit and propineb as dithiocarbamate (3.0 mg kg−1) European Commission maximum residue limit in tomato, a pre‐harvest interval of 1 day can be proposed. The anticipated residue contributions of both fungicides were far less than the acceptable daily intake. The targeted hazard quotient and hazard index were also less than 1 for both fungicides. Furthermore, the theoretical maximum residue contribution was less than its maximum permissible intake, which indicates that the consumption of tomatoes containing the measured value of each fungicide residue could not pose any health risks.
Sevoflurane and desflurane effects on early cognitive function after low‐risk surgery: A randomized clinical trial
Authors: Kuzminskaite Vilma , Kontrimaviciute Egle , Kauzonas Evaldas , Slauzgalvyte Ieva , Bukelyte Greta , Bruzyte‐Narkiene Greta , Jatuzis Dalius
Published: April 2023

Background and objectives

Deleterious effects on short‐term and long‐term quality of life have been associated with the development of postoperative cognitive dysfunction (POCD) after general anesthesia. Yet, the progress in the field is still required. Most of the studies investigate POCD after major surgery, so scarce evidence exists about the incidence and effect different anesthetics have on POCD development after minor procedures. In this study, we compared early postoperative cognitive function of the sevoflurane and desflurane patients who experienced a low‐risk surgery of thyroid gland.

Materials and methods

Eighty‐two patients, 40 years and over, with no previous severe cognitive, neurological, or psychiatric disorders, appointed for thyroid surgery under general anesthesia, were included in the study. In a random manner, the patients were allocated to either sevoflurane or desflurane study arms. Cognitive tests assessing memory, attention, and logical reasoning were performed twice: the day before the surgery and 24 h after the procedure. Primary outcome, magnitude of change in cognitive testing, results from baseline. POCD was diagnosed if postoperative score decreased by at least 20%.

Results

Median change from baseline cognitive results did not differ between the sevoflurane and desflurane groups (–2.63%, IQR 19.3 vs. 1.13%, IQR 11.0; p = .222). POCD was detected in one patient (1.22%) of the sevoflurane group. Age, duration of anesthesia, postoperative pain, or patient satisfaction did not correlate with test scores. Intraoperative temperature negatively correlated with total postoperative score (r = –0.35, p = .007).

Conclusions

Both volatile agents proved to be equivalent in terms of the early cognitive functioning after low‐risk thyroid surgery. Intraoperative body temperature may influence postoperative cognitive performance.
Non‐contact immunological signaling for highly‐efficient regulation of the transcriptional map of human monocytes
Authors: Hashoul Dina , Saliba Walaa , Broza Yoav Y. , Haick Hossam
Published: April 2023

The different immune system cells communicate and coordinate a response using a complex and evolved language of cytokines and chemokines. These cellular interactions carry out multiple functions in distinct cell types with numerous developmental outcomes. Despite the plethora of different cytokines and their cognate receptors, there is a restricted number of signal transducers and activators to control immune responses. Herein, we report on a new class of immunomodulatory signaling molecules based on volatile molecules (VMs, namely, volatile organic compounds [VOCs]), by which they can affect and/or control immune cell behavior and transcriptomic profile without any physical contact with other cells. The study demonstrates the role of VMs by analyzing non‐contact cell communication between normal and cancerous lung cells and U937 monocytes, which are key players in the tumor microenvironment. Integrated transcriptome and proteome analyses showed the suggested regulatory role of VMs released from normal and cancer cells on neighboring monocytes in several molecular pathways, including PI3K/AKT, PPAR, and HIF‐1. Presented data provide an initial platform for a new class of immunomodulatory molecules that can potentially mirror the genomic and proteomic profile of cells, thereby paving the way toward non‐invasive immunomonitoring.
An intelligent women safety app for educational campus
Authors: Kohli Priyanka , Singh Kawaljeet , Sidhu Brahmaleen K.
Published: April 2023

Women's safety is an essential and decisive issue in today's world. In these modern times, where technology has advanced a lot, women safety is still a matter of concern. In academic organizations, education for girls/women has become a hurdle. Education is a powerful weapon to end poverty and traditional rituals. Campuses of educational institutions have been highly affected directly or indirectly by various types of violence. Safety is a considerable factor for parents when choosing the campus for their children. Thus, it becomes the responsibility of the campus administration to provide a safe and secure environment. The paper highlights various research papers in the context of women's safety, campus safety, and women awareness. The Intelligent Women Safety App has been proposed with features like Authenticity by user and guard, Real‐Time Location of user and guard, Geo‐fencing technique, SOS facilities for the user. With the use of this app, the campus administration will attempt to provide a safe and secure environment especially for girls in the campus. Both girls and their parents will feel safe to undergo education effectively, and will help in the growth on the nation.
Complexity science: A framework for psychotherapy integration
Authors: Schiepek Günter , Pincus David
Published: April 2023

The paradigm of complexity science provides a new way to address the problem of psychotherapy integration and allows us to bypass the various shortcomings of the linear‐interventionist perspective. Nine criteria are outlined, which should be satisfied by any integrative approach to psychotherapy: (a) the use of complexity science to provide a meta‐theoretical and generic understanding of change processes (from neuronal to social system levels); (b) a comprehensive and formalised modelling of change processes and personality development; (c) an integrative method of case formulation; (d) the ability to understand a variety of techniques in terms of basic change principles; (e) criteria to guide microdecisions; (f) the application of data‐driven feedback and real‐time monitoring of change dynamics; (g) standardised assessment of outcomes in naturalistic settings; (h) guidelines for training; and (i) strategies that are well‐suited to science–practice integration. Using these criteria as a framework for evaluation, one may grasp the potential of complexity science to drive innovation in the pursuit of psychotherapy integration.
A practice‐based exploration of therapeutic change in a charitable, community‐based person‐centred counselling service using routine outcome measures of anxiety and depression. I: Statistical and clinically significant change
Authors: Young Jennifer , Widdowson Mark , Tate David
Published: April 2023

Background

Establishing the value of differing treatments for depression and anxiety is crucial in a climate of delimited spending and increased demand. Drawing from a well‐founded, diverse evidence base is salient to constructive evaluation and any subsequent recommendations being fit for purpose.

Design

This study employed a practice‐based quantitative design to explore therapeutic gains in adult counselling clients attending person‐centred therapy (n = 301), delivered in a charitable, community‐based UK service.

Measures

Outcome measures PHQ‐9 and GAD‐7 were used from three time points: initial assessment (IA), first ongoing session and last or 6th ongoing appointment (whichever occurred first; T1, T2 and T3).

Analysis

Repeated measures ANOVA, CSI, RI and RCSI calculations were used to consider significant change in clients.

Findings

Reductions in PHQ‐9 and GAD‐7 outcome measures were observed over time (between T2 & T3 and T1 & T3) and were all statistically significant (p = <0.001). By T3: CSI was achieved by 48.1% of clients on PHQ‐9 and 50.8% of clients on GAD‐7, RI was achieved by 47.8% of clients on PHQ‐9 and 60.5% of clients on GAD‐7, and RCSI was achieved by 32.6% of clients on PHQ‐9 and 41.2% of clients on GAD‐7.

Conclusions

The treatment observed resulted in effective outcomes equivalent to other therapies reviewed in the literature for clients' symptoms of anxiety and depression as measured by GAD‐7 and PHQ‐9.
The shifting sound of silence: A constructivist grounded theory
Authors: Montgomery Michael R. , Luca Maria , Gordon‐Finlayson Alasdair
Published: April 2023

Data on the use of silence from a therapist's perspective remain limited. This study aimed to develop an understanding of psychotherapists' use of silence in clinical settings. Practising psychotherapists were interviewed about their experiences of silence, and a constructivist grounded theory approach was adopted to arrive at a substantive theoretical understanding of psychotherapists' silence. A grounded theory analysis supported the construction of a theory conceptualised into four main categories: conditions (evolving disparity, rendering relationships and minding the gap), cornerstones (sensitising silence, productive comforting, productive discomforting and temperature gauging), consequences (deepening the treatment) and considerations (timing and silently experiencing). Silence is intersubjective and effective in clinical settings, and the results of the current study indicate that silence is powerful and ambiguous and is best used later in treatment when a strong therapeutic alliance is in place. Individual comfort and the needs of the client were found to be more significant than any single modality or theory. Silence is used to create a space in which treatment can be deepened through the presence of a therapist and mutual introspection. This study recommends a greater focus on a contemporary use of silence during the training and education of psychotherapists, and the importance of free association should be addressed earlier in clinician training. This theory requires further exploration of patients' experiences to establish their correspondence.
A case of necrotizing enterocolitis in full‐term infant on his first day of life—Early presentation with multifactorial etiology
Authors: Bednarczyk Małgorzata Maria , Żelazna Olga , Głuszczak‐Idziakowska Ewa , Schreiber‐Zamora Joanna , Furmanek Mariusz , Kociszewska‐Najman Bożena
Published: April 2023

We aimed to show the complexity of NEC in the full‐term newborns. Additionally, we wanted to underline the importance of breastfeeding from the first day of life and show how deteriorating effect the antibiotics can have on gastrointestinal tract.
Sclerosing epithelioid fibrosarcoma of the foot: A case report
Authors: Mremi Alex , Sadiq Adnan , Goodluck Gregory , Lodhia Jay
Published: April 2023

Sclerosing epithelioid fibrosarcoma (SEF) is a rare and distinctive variant of fibrosarcoma. To date, about 100 cases only have been documented. Histopathologically, it resembles a variety of benign, pseudosarcomatous and other malignancies. Early diagnosis and treatment are vital for improving the treatment outcomes.
Harnessing Clickable Acylated Glycerol Probes as Chemical Tools for Tracking Glycerolipid Metabolism
Authors: Ancajas Christelle F. , Carr Adam J. , Lou Jinchao , Sagar Ruhani , Zhou Yue , Reynolds Todd B. , Best Michael D.
Published: April 2023

We report the use of clickable monoacylglycerol (MAG) analogs as probes for the labeling of glycerolipids during lipid metabolism. Incorporation of azide tags onto the glycerol region was pursued to develop probes that would label glycerolipids, in which the click tag would not be removed through processes including acyl chain and headgroup remodeling. Analysis of clickable MAG probes containing acyl chains of different length resulted in widely variable cell imaging and cytotoxicity profiles. Based on these results, we focused on a probe bearing a short acyl chain (C4‐MAG‐N3) that was found to infiltrate natural lipid biosynthetic pathways to produce click‐tagged versions of both neutral and phospholipid products. Alternatively, strategic blocking of the glycerol sn‐3 position in probe C4‐MEG‐N3 served to deactivate phospholipid tagging and focus labeling on neutral lipids. This work shows that lipid metabolic labeling profiles can be tuned based on probe structures and provides valuable tools for evaluating alterations to lipid metabolism in cells.
Tool Chain to Extract and Contextualize Process Data for AI Applications
Authors: Sherpa Lincoln , Müller-Pfefferkorn Ralph , Enste Udo , Tolksdorf Gregor , Kawohl Michael , Wiedau Michael
Published: April 2023

Summarizing a key use case of a research workstream of the German publicly funded KEEN project, methods and tool chains are demonstrated to extract and to contextualize process data in an automated way based on engineering information. The contextualized process data serves as a high‐quality data source for machine learning methods. The article covers the applied basic methodical approaches, design decisions and the results of a successful pilot installation of the developed tool chain.
Promoting Oxygen Reduction Reaction on Carbon‐based Materials by Selective Hydrogen Bonding
Authors: Yang Li , Zhang Yue , Huang Yan , Deng Linjie , Luo Qiquan , Li Xiyu , Jiang Jun
Published: April 2023

Electrochemical oxygen reduction reaction (ORR) is fundamental for many energy conversion and storage devices. Selective tuning of *OOH/*OH adsorption energy to break the intrinsic scaling limitation (ΔG*OOH=ΔG*OH+3.2 eV) is effective in optimizing the ORR limiting potential (UL), which is practically challenging to achieve by constructing a particular catalyst. Herein, using first‐principles calculations, we elucidated how to rationally plant an additional *OH that can selectively interact with the ORR intermediate of *OOH via hydrogen bonding, while not affecting the *OH intermediate. Guided by the design principle, we successfully tailored a series of novel carbon‐based catalysts, with merits of low‐cost, long‐lasting, synthesis feasibility, exhibiting a high UL (1.06 V). Our proposed strategy comes up with a new linear scaling relationship of ΔG*OOH=ΔG*OH+2.84 eV. This approach offers a great possibility for the rational design of efficient catalysts for ORR and other chemical reactions.
Frequency‐adapted hybrid modulation strategy of resonant converter with narrow frequency range
Authors: Chen Zhangyong , Zhu Xintong , Chen Gen , Chen Yong , Feng Chenchen
Published: April 2023

Resonant converters have been widely applied in many fields, such as electric vehicles, renewable energy sources, and switch‐mode power supply. Conventional resonant converters generally adopt pulse frequency modulation (PFM), which would cause an extremely wide frequency variation range under wide output applications. However, it would lead to high electromagnetic interference (EMI), low utilization of magnetic components, and loss of soft switching features. For catering to wide output range applications, this paper proposes a self‐adaptive narrow frequency range PFM and asymmetrical voltage‐cancelation hybrid modulation strategy to solve the above problem. The advantages of the proposed strategy include (1) narrow frequency variation range; (2) self‐adaptive shift frequency; and (3) full process achievement of zero voltage switch. The modulation strategy and operational principle and performance analysis of the proposed method are given. Eventually, a series resonant converters–based experimental platform was implemented to verify the proposed strategy.
Minimal seven‐element series‐parallel realizability of a certain positive‐real biquadratic impedance
Authors: Wang Kai , Chen Michael Z. Q. , Liu Fei
Published: April 2023

The minimal complexity realization of low‐order positive‐real immittances as resistor–inductor–capacitor (RLC) (or damper‐spring‐inerter) networks is an essential unsolved problem in the theory of network synthesis, and the results can be directly applied to the inerter‐based mechanical systems control. This paper solves the realizability problem of a certain class of biquadratic impedances as any seven‐element series‐parallel RLC network, where the impedance contains a repeated zero and pole of multiplicity two. In contrast to the previous results of this problem, the work in this paper considers the general case and removes the restrictions on the network structures and the number of reactive elements. The final results present a necessary and sufficient condition for the realizability of such an impedance as any seven‐element series‐parallel RLC network. A network synthesis example in suspension control design is presented to illustrate the results of this paper and the applications in inerter‐based mechanical control.
High‐grade squamous intraepithelial lesion cervicovaginal paps with negative high‐risk HPV testing, a prospective study with histological follow‐up
Authors: Agoff S. Nicholas , Brockmeyer Amy D. , Barrie Allison M. , Larson Julie
Published: April 2023

Background

High‐risk human papillomavirus (hrHPV) testing has become integral in the screening and treatment protocols for cervical neoplasia. Stand‐alone HPV testing is advocated as a screening tool for cervical neoplasia. However, negative hrHPV tests with diagnosis of high‐grade squamous intraepithelial lesion or worse (≥HSIL) have been reported. We report our experience with paps diagnosed as HSIL, negative hrHPV testing, and subsequent follow‐up.

Methods

Of 303 women with HSIL diagnosed on ThinPrep pap between 2019 and 2023, 84 (28%) were tested for hrHPV by Roche Cobas. Repeat testing was performed at a referral center. Immunohistochemistry (IHC) for p16 was performed on follow‐up biopsies and hrHPV in‐situ hybridization.

Results

Of 84 HSIL cases, 8 were hrHPV negative. Follow‐up biopsies available in 7 cases were ≥HSIL (1 with invasive squamous cell carcinoma, 1 endocervical adenocarcinoma in situ). Follow‐up HSIL was found on additional cases of HPV negative atypical glandular cells favor neoplastic and atypical squamous cells favor HSIL. IHC for p16 was positive on all biopsies. hrHPV FISH was negative.

Conclusions

Our experience with hrHPV testing by Roche Cobas demonstrates that some morphologically diagnostic HSIL paps are hrHPV negative: 8.3% of HSIL paps with subsequent histological HSIL were HPV negative. The index case caused concern among our clinical colleagues. Positive staining for p16 is highly suggestive of HPV induced disease. Possible reasons for negative hrHPV testing could include non‐hrHPV types, low HPV DNA levels, or HPV types not included in the Cobas testing panel.