bluuebunny/crossref_metadata_2025_split huggingface dataset:
Pyramidal Stereogenic Nitrogen Centers (SNCs)
Authors: Köhler Valentin , Zaitseva Snizhana 
Published: December 2024

AbstractThe configuration at a stereogenic nitrogen center (SNC) determines the spatial organization of a molecule as do stereogenic carbon centers or other stereochemical moieties. The contributions of SNCs to molecular function and their consideration in molecular design are rarely prominently presented. Underlying is the configurational lability of SNCs with a free electron pair and the scarcity of methods for the stereoselective synthesis of compounds with SNCs in general. In this review, we discuss methods to access compounds with configurationally stable SNCs and highlight some of the synthetically most relevant applications. We hope to draw attention to the potential of this stereochemical feature that can be present in diverse compounds such as N-oxides, oxaziridines, haloamines, ammonium ions, metal-bound amines, and constrained amines and amides.1	Introduction2	Some Historical Notes3	Factors That Influence The Nitrogen Inversion Barrier4	Preparation and Isolation of Compounds with Configurationally Stable Stereogenic Nitrogen Centers5	Selected Applications of Compounds with Stereogenic Nitrogen Centers6	Final Remarks
The effects of different pellet shapes on streamer dynamics in patterned dielectric barrier discharges
Authors: Berger B , Mujahid Z , Neuroth C , Azhar M , Wang L , Zhang Q-Z , Mussenbrock T , Korolov I , Schulze J 
Published: December 2024

Abstract
Dielectric barrier discharges (DBDs) are frequently used for gas conversion for environmental protection by removing harmful components from gas streams and converting them into value added products. DBD operation is typically combined with catalysts placed on spherical dielectric beads in the plasma volume to enhance conversion rates and energy efficiency. However, the presence of such pellets blocks the gas flow and their random arrangement leads to unstable discharges. In this work, we use an advanced plasma source, the patterned DBD, where dielectric pellets are immersed into an electrode at fixed and controllable positions to enhance plasma stability and control. Based on experiments and simulations we study the effects of the pellet shape and the driving voltage on the spatio-temporally resolved dynamics of volume and surface streamers, that ultimately determine the generation of reactive species, plasma-catalyst coupling, and conversion rates/efficiencies via electron heating. The pellet shape is found to influence the streamer speed and the generation of energetic electrons. Via their effects on the effective capacitance of the pellet, shapes with a flatter plasma facing apex are polarized more strongly by approaching volume streamers. This results in a stronger local enhancement of the electric field at the apex, higher volume streamer speed, and more electron heating at this position. Depending on the surface topology maximum electron impact excitation of the background gas is observed at different locations along the pellet’s surface. Changing the polarity of the rectangular driving voltage waveform provides control of the direction of positive/negative streamer propagation and selectivity towards anode or cathode directed streamer movement.
Thermoelectric properties of type-I and type-II nodal line semimetals: a comparative study
Authors: Laksono Mohammad Norman Gaza , Majidi M Aziz , Nugraha Ahmad R T 
Published: December 2024

Abstract
We investigate the thermoelectric (TE) properties of nodal line semimetals (NLSs) using a combination of semi-analytical calculations within Boltzmann's linear transport theory and the relaxation time approximation along with first-principles calculations for the so-called type-I and type-II NLSs. We consider the conduction and valence bands that cross near the Fermi level of these materials through first-principles calculations of typical type-I (TiS) and type-II (Mg3Bi2) NLSs and use the two-band model fit to find the Fermi velocity v

F
and effective mass m that will be employed as the initial energy dispersion parameters. The optimum curvature value for each energy band is searched by tuning both v

F
and m to improve the TE properties of the NLSs. By systematically analyzing the calculation results, we observe that tuning v

F
significantly improves TE properties in both types of NLS compared to tuning m. We also find that in all TE metrics, the type-I NLS surprisingly can surpass the type-II NLS, which seems counter-intuitive to the fact that within the two-band model, the type-I NLS contains a parabolic band while the type-II NLS possesses a higher-order, Mexican-hat band. Our study demonstrates that optimizing the curvature of energy bands by tuning v

F
can significantly improve the TE performance of NLSs. This approach could guide future efforts in exploring other semimetals as potential TE materials by manipulating their band structures.
Reconstruction of the fast-ion deuterium distribution in a tritium-rich plasma in the JET DTE2 campaign
Authors: Järleblad H. , Reman B.C.G. , Dong Y. , Nocente M. , Eriksson J. , Valentini A. , Rud M. , Dal Molin A. , Garcia J. , Kazakov Ye.O. , Keeling D. , King D. , Lerche E.A. , Lorenzini R. , Maggi C. , Maslov M. , Moseev D. , Rigamonti D. , Schmidt Bo S. , Štancar Ž. , Tardocchi M. , Salewski M. , Contributors JET ,   the EUROfusion Tokamak Exploitation Team
Published: December 2024

Abstract
An important step on the way to future fusion power plants was the 2021 deuterium–tritium experimental campaign (DTE2) at the Joint European Torus (JET), in which crucial DT physics was investigated. In this study, we have reconstructed the fast-ion deuterium distribution function in JET discharge 99971 which broke the former fusion energy record. It is the first time that the fast-ion distribution has been reconstructed from experimental data in a DT discharge. The reconstruction shows that the fast-ion deuterium distribution is anisotropic, with a bias towards co-going ions (p > 0). The fast-ion deuterium distribution likely peaks in energy (E) at around

E
∼
60

–70 keV and has a marginal high-energy tail (

E
≳
180

keV). Furthermore, an orbit analysis shows that the fast-ion distribution is composed of mostly co-passing orbits (

50
%

), trapped orbits (

21
%

) and counter-passing orbits (

27
%

), as well as a small population of potato orbits (

1.7
%

) and counter-stagnation orbits (

0.3
%

). The orbit-type constituents of the neutron measurements are distributed in similar fractions.
Defect detection and size classification in CdTe samples in 3D
Authors: Väänänen M. , Kalliokoski M. , Turpeinen R. , Bezak M. , Luukka P. , Karjalainen A. , Karadzhinova-Ferrer A. 
Published: December 2024

Abstract
Defects in semiconductor crystals can have significant detrimental effects on their performance as radiation detectors. Defects cause charge trapping and recombination, leading to lower signal amplitudes and poor energy resolution. We have designed and built a modular 3D scanner for analyzing these defects in semiconductor samples using commercial off-the-shelf components. Previous solutions offer great spatial resolution, but have limited sample holding capacity and use continuum light sources which can cause difficulty differentiating between different materials within samples. Our design also includes a modular sample holder allowing for easy changing of samples. In this paper, we showcase first results achieved with this custom built scanner as well as planned developments.
A comprehensive guide to volatolomics data analysis
Authors: Skawinski M , Schooten F J van , Smolinska A 
Published: December 2024

Abstract
Volatolomics (or volatilomics), the study of volatile organic compounds, has emerged as a significant branch of metabolomics due to its potential for non-invasive diagnostics and disease monitoring. However, the analysis of high-resolution data from mass spectrometry and gas sensor array-based instruments remains challenging. The careful consideration of experimental design, data collection, and processing strategies is essential to enhance the quality of results obtained from subsequent analyses. This comprehensive guide provides an in-depth exploration of volatolomics data analysis, highlighting the essential steps, such as data cleaning, pretreatment, and the application of statistical and machine learning techniques, including dimensionality reduction, clustering, classification, and variable selection. The choice of these methodologies, along with data handling practices, such as missing data imputation, outlier detection, model validation, and data integration, is crucial for identifying meaningful metabolites and drawing accurate diagnostic conclusions. By offering researchers the tools and knowledge to navigate the complexities of volatolomics data analysis, this guide emphasizes the importance of understanding the strengths and limitations of each method. Such informed decision-making enhances the reliability of findings, ultimately advancing the field and improving the understanding of metabolic processes in health and disease
Thin film sputter-deposition of AlN crystals in oxygenated chamber: a pilot study
Authors: Abd Samad Muhammad Izzuddin , Badrudin Syazwani Izrah , Mansor Marwan , Nayan Nafarizal , Abu Bakar Ahmad Shuhaimi , Yusop Mohd Zamri , Latif Rhonira 
Published: December 2024

Abstract
Aluminium nitride (AIN) is a promising thin film electrical insulation material layer in electronic devices. The magnetron sputtering method is usually employed to sputter-deposit AlN thin film on silicon (Si) substrate using a pure aluminium (Al) metallic target in a low base pressure vacuum condition. In many cases, the thin film deposition of high quality AlN crystals requires the application of heat and bias to the substrate, highly pure nitrogen reactant gas, argon sputtering gas and Al target, low sputtering pressure, high sputtering power, post-deposition AlN annealing, ultra-low base pressure of the sputtering chamber and a distinctive crystal orientation of the nucleation layer or substrate underneath. In our work, the utilisation of AlN ceramic target instead of pure Al metallic target has allegedly facilitated the growth of AlN crystals without the need to conform to these requirements. Non-amorphous AlN〈100〉 and AlN〈002〉 thin film crystals have been successfully sputtered from AlN ceramic target on Si〈100〉 substrate in a relatively high sputtering chamberbase pressure and at a moderate 200 W - 250 W of sputtering power. Additionally, 250 W of sputtering power has been observed to assist in the growth of AlN〈002〉 crystals. The presence of AlN〈002〉 may have reduced the leakage/tunnel current density in AlN thin film layer to 46.33 pA cm−2 and modified the small-scale surface height characteristics. A high degree of AlN〈002〉 crystallisation may suggest good electrical insulating properties in AlN thin film layer, which can be applied in electronic devices that critically require a low leakage current specification.
Comprehensive technical evaluation and optimization of a carbon-neutral biomass-based power system integrating supercritical CO2 combustion and CO2 liquefaction with hydrogen production
Authors: Zou Qunyan , Jaffar Hussein A , El-Shafay A S , Agarwal Diwakar , Munshid Luma Sabah , Ahmed Mohsen , Rajab Husam , Mir Ahmed , Kolsi Lioua , Almeshaal Mohammed A 
Published: December 2024

Abstract
The increasing reliance on fossil fuels poses critical challenges for energy systems. A novel power generation system integrating electricity/hydrogen production, oxy-fuel combustion, and CO2 liquefaction is evaluated through technical analysis and multi-objective optimization. Further, biomass-derived syngas powers the system, while a solid oxide electrolyzer (SOE) converts surplus energy into hydrogen, enhancing flexibility and efficiency. CO2 liquefaction reduces the levelized cost of electricity, contributing to economic feasibility. In addition, the system achieves optimized results with a cost of $0.37/kWh and $4.9 million in cash flow, demonstrating its potential as an efficient, sustainable energy solution with a 5.4% reduction in power.
The Brussels effect in Africa: is it beneficial for intra-regional trade in digital services?
Authors: Ferracane Martina F , González Ugarte Simón , van der Marel Erik 
Published: December 2024

Abstract
With cross-border data flows being central to the African Union’s digital transformation, African countries have adopted varied approaches to governing data transfers. We categorize these approaches into three regulatory models—open, conditional, and control—reflecting frameworks promoted by the USA, the European Union, and China, respectively. Using a gravity model, we assess how these models, along with comprehensive data protection laws, influence intra-regional trade in digital services. Our findings show that countries following the US-inspired open model experience higher trade volumes with other African trade partners, while the widespread adoption of the EU-inspired conditional model negatively impacts intra-regional digital trade. We do not find significant effects for the China-inspired control model. Additionally, we find that the adoption of a comprehensive data protection law, which in the region is often modelled after the EU’s General Data Protection Regulation, correlates negatively with trade, particularly for lower-income countries, potentially due to the cost burden of compliance. In the context of the recent commitment to open data flows undertaken by African Union members in the African Continental Free Trade Area’s Digital Trade Protocol, we estimate that open data flows could boost intra-regional digital services trade by 10.3%, or around 125 million USD. When developing regional data rules, we recommend that policymakers consider the unique needs of lower-income countries and provide technical assistance to face compliance costs.
Temporal Incision Super-high Superficial Musculoaponeurotic System Face Lift for Chinese Patients
Authors: Wang Jingang , Xie Lining , Zhang Ning , Hu Lijuan , Zhang Siqing , Liu Jingchun , Wang Xihua , Yan Xiaofeng 
Published: December 2024

Background:
This investigation assessed patient satisfaction with a temporal incision technique using a super-high superficial musculoaponeurotic system (SMAS) flap for midface lifting in a Chinese patient cohort.

Methods:
From July 2019 to July 2023, 95 patients underwent midface lifts via a temporal incision approach at our institution. The extent of SMAS flap dissection spanned 2 cm above the outer canthus, to the lower margin of the zygomatic arch inferiorly, and medially to the zygomaticus major muscle. The technique involved anchoring the elevated SMAS flap to the deep temporal fascia to elevate the malar fat pads, correct sagging tissues, and ameliorate the appearance of nasolabial folds.

Results:
Among the 95 patients, 61 completed a follow-up ranging from 6 months to 2 years postsurgery, with a majority reporting satisfaction with the aesthetic results of their midface lift. No significant complications, including permanent facial nerve injury, were reported.

Conclusions:
The temporal incision super-high SMAS face lift technique demonstrated high patient satisfaction and clinical effectiveness in improving the appearance of nasolabial fold and midface aesthetics. However, the success of this technique hinges on a comprehensive understanding of facial anatomy due to the confined operative field, highlighting its technical demands and the need for surgical expertise.
The Effect of Foot Reflexology and Knee Massage With Black Cumin Seed Oil on Knee Osteoarthritis Symptoms
Authors: Bakir Ercan , Baglama Sevgin S. 
Published: December 2024

This study aimed to examine the effect of foot reflexology and knee massage with black cumin seed oil on pain and fatigue symptoms in elderly individuals with knee osteoarthritis and assess which of these 2 applications is more effective. Our randomized controlled trial was conducted with 150 participants. Study data were collected from participants over 65 years who received outpatient treatment in a university hospital’s physical therapy and rehabilitation unit and were determined to have no perception problems based on the Mini-Mental Test. After randomization, the study sample was classified into 5 groups, each including 30 participants: (1) foot reflexology with black cumin seed oil, (2) foot reflexology with a placebo, (3) knee massage with black cumin oil, (4) knee massage with a placebo, and (5) control. Participants were administered a Patient Descriptive Information Form, the Lequesne Knee Osteoarthritis Index, the Pain-Visual Analog Scale, the Fatigue Severity Scale, and the Western Ontario and McMaster Universities Osteoarthritis Index. Control group participants received standard of care, while participants in treatment groups received the studied interventions for 6 weeks. Data were collected by administering questionnaires to the participants in the first and sixth weeks and analyzed using IBM Statistical Package for Social Sciences 22.0 software. The study showed that foot reflexology and knee massage administered using black cumin oil effectively reduced pain and fatigue severity in Osteoarthritis (OA) patients, and overall, foot reflexology administered using black cumin oil was the most effective treatment to reduce pain and fatigue.
Diet and special educational needs (SENs) among children and adolescents: a systematic review
Authors: Nova Lúcia , Poínhos Rui , Teixeira Beatriz 
Published: December 2024

Abstract
Special educational needs (SENs) refer to children and adolescents needing additional educational support. Diet during pregnancy and pediatric age can influence the prevalence/severity of symptoms in SEN-related conditions/disabilities. This review aims to summarize associations between (i) pregnant women's diet and the prevalence of SEN-related conditions/disabilities among children/adolescents and (ii) the diet of children/adolescents with SEN-related conditions/disabilities and their symptomatology/well-being. A literature search was performed on Medline and Scopus, according to the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) guidelines. The following inclusion criteria were considered, for each aim: (i) children/adolescents aged 19 years and younger, pregnant women's diet/nutrition, and diagnosis of SEN-related conditions/disabilities in children/adolescents; (ii) children/adolescents aged 19 years and younger, children/adolescents' diet/nutrition, and symptomatology/well-being of children/adolescents with SEN-related conditions/disabilities. 87 articles were included, referring to 10 different SEN-related conditions/disabilities, from which attention-deficit/hyperactivity disorder (ADHD) (41 articles) and autism spectrum disorder (ASD) (34 articles) stand out. Noteworthy results were seen regarding maternal caffeine consumption; pregnant woman multivitamin supplementation, high-sugar foods, and beverage intake during childhood/adolescence; maternal breastfeeding; and vitamin D supplementation. Despite the notable associations, further research using more standardized and homogeneous methodologies is needed to strengthen these findings. PROSPERO registration number: CRD42022313235.
A Phylogeny-Based Approach to Discover Mutational Processes in Primates
Authors: Kitch James C. , Seplyarskiy Vladimir 
Published: December 2024

AbstractThe accumulation of germline mutations underpins population diversity and drives genetic evolution. Despite the availability of extensive phylogenetic data, the lack of suitable methodologies has hindered the comprehensive characterization of germline mutational processes across evolutionary trees. To address this, we develop a robust three-step methodology that extracts germline mutational processes from alignments of closely related species. First, we estimate regional, branch-specific trinucleotide mutational spectra from a multispecies alignment. Second, we extract mutational processes jointly across an evolutionary clade by analyzing mutation rate variation along the genome using Reciprocal Principal Components Analysis (RPCA). Finally we filter artifactual mutational signatures using DNA symmetry. Applying this method to five primate clades and a rodent outgroup clade revealed nine distinct mutational processes. Notably, five of these processes were consistently observed across all six groups. We identified underling biological mechanism for at least seven of the processes, highlighting phenomena such as biased gene conversion, bulky lesion resolution, and maternal mutagenesis. We validated identified processes using human and non-human polymorphism data. This study offers new insights into the biology and evolution of mutagenesis in primates and introduces a methodological toolkit to investigate mutational processes across phylogenies.
DORIAT:A Bayesian framework for interpreting and annotating docking runs
Authors: Maniatis Christos , Ouaray Zahra , Xiao Kai , Dixon Thomas P.E. , Snowden James , Teng Michelle , Hurst Jacob 
Published: December 2024

AbstractThe advent of sequence-to-structure deep-learning models have transformed protein engineering landscape by providing an accurate and cost effective way to determine crystal structures. Despite their accuracy, deep-learning predictions tend to give limited insights around protein dynamics. To improve conformation exploration we have developed a machine learning pipeline that combines deep-learning predictions with molecular docking. In this report, we proposeDockingRunIntepretation andAnnotationTool (DoRIAT). In contrast to frameworks that score models based on interface interactions, DoRIAT uses a set of parameters that summarize binding conformation. We use DoRIAT to score output from docking runs, identify complexes close to the native structure and create ensembles of models with similar binding conformations. Our results demonstrate that the single structural model DoRIAT selects to be the closest representation of the crystal structure lies within the top 10 of docked models, ranked by RMSD, in around 80% of cases.
A TROP2/Claudin Program Mediates Immune Exclusion to Impede Checkpoint Blockade in Breast Cancer
Authors: Wu Bogang , Thant Win , Bitman Elena , Liu Ting , Liu Jie , Paschalis Eleftherios I. , Xu Katherine H. , Nieman Linda T. , Ting David T. , Thimmiah Nayana , Sun Sheng , Abelman Rachel O. , Isakoff Steven J. , Spring Laura M. , Bardia Aditya , Ellisen Leif W. 
Published: December 2024

ABSTRACTImmune exclusion inhibits anti-tumor immunity and response to immunotherapy, but its mechanisms remain poorly defined. Here, we demonstrate that Trophoblast Cell-Surface Antigen 2 (TROP2), a key target of emerging anti-cancer Antibody Drug Conjugates (ADCs), controls barrier-mediated immune exclusion in Triple-Negative Breast Cancer (TNBC) through Claudin 7 association and tight junction regulation. TROP2 expression is inversely correlated with T cell infiltration and strongly associated with outcomes in TNBC. Loss-of-function and reconstitution experiments demonstrate TROP2 is sufficient to drive tumor progression in vivo in a CD8 T cell-dependent manner, while its loss deregulates expression and localization of multiple tight junction proteins, enabling T cell infiltration. Employing a humanized TROP2 syngeneic TNBC model, we show that TROP2 targeting via hRS7, the antibody component of Sacituzumab govitecan (SG), enhances the anti-PD1 response associated with improved T cell accessibility and effector function. Correspondingly, TROP2 expression is highly associated with lack of response to anti-PD1 therapy in human breast cancer. Thus, TROP2 controls an immune exclusion program that can be targeted to enhance immunotherapy response.SynopsisThis study defines a new mechanism of barrier-mediated immune exclusion in cancer controlled by TROP2-dependent tight junctions. This mechanism drives tumor progression but can be targeted via TROP2-directed antibody drug conjugates to activate anti-tumor immunity and enhance immunotherapy response.