bluuebunny/crossref_metadata_2025 huggingface dataset:
Glucose-fed microbiota alters C. elegans intestinal epithelium and increases susceptibility to multiple bacterial pathogens
Authors: Kingsley Samuel F. , Seo Yonghak , Wood Alicia , Wani Khursheed A. , Gonzalez Xavier , Irazoqui Javier , Finkel Steven E. , Tissenbaum Heidi A.
Published: June 2024

Overconsumption of dietary sugar can lead to many negative health effects including the development of Type 2 diabetes, metabolic syndrome, cardiovascular disease, and neurodegenerative disorders. Recently, the human intestinal microbiota, strongly associated with our overall health, has also been known to be affected by diet. However, mechanistic insight into the importance of the human intestinal microbiota and the effects of chronic sugar ingestion has not been possible largely due to the complexity of the human microbiome which contains hundreds of types of organisms. Here, we use an interspecies C. elegans/E. coli system, where E. coli are subjected to high sugar, then consumed by the bacterivore host C. elegans to become the microbiota. This glucose-fed microbiota results in a significant lifespan reduction accompanied by reduced healthspan (locomotion), reduced stress resistance, and changes in behavior and feeding. Lifespan reduction is also accompanied by two potential major contributors: increased intestinal bacterial density and increased concentration of reactive oxygen species. The glucose-fed microbiota accelerated the age-related development of intestinal cell permeability, intestinal distention, and dysregulation of immune effectors. Ultimately, the changes in the intestinal epithelium due to aging with the glucose-fed microbiota results in increased susceptibility to multiple bacterial pathogens. Taken together, our data reveal that chronic ingestion of sugar, such as a Western diet, has profound health effects on the host due to changes in the microbiota and may contribute to the current increased incidence of ailments including inflammatory bowel diseases as well as multiple age-related diseases.
Increased alcohol intake is associated with radiographic severity of knee and hand osteoarthritis in men
Authors: Xu Haimuzi , Kang Ji-Hyoun , Choi Sung-Eun , Park Dong-Jin , Kweon Sun-Seog , Lee Young-Hoon , Kim Hye-Yeon , Lee Jung-Kil , Shin Min-Ho , Lee Shin-Seok
Published: June 2024

Observational studies have shown controversial associations between alcohol intake and radiographic osteoarthritis (OA). This study investigated whether this association was causal using a Mendelian randomization (MR) study in a population-based cohort in Korean. The study enrolled 2429 subjects (1058 men, 1371 women) from the Dong-gu Study. X-rays of the hand and knee joints were scored using a semi-quantitative grading system to calculate the total score of the hand and knee joints. ALDH2 rs671 genotyping was performed by high-resolution melting analysis. MR instrumental variable analysis and observational multivariable regression analysis were used to estimate the association between genetically predicted alcohol intake and the radiographic severity of OA. Subjects with the G/G genotype had a higher current alcohol intake than those with the G/A and A/A genotypes in both men and women (all P < 0.001). Men with the G/G genotype had higher total knee (P < 0.001) and hand scores (P = 0.042) compared to those with the G/A and A/A genotypes after adjusting for age and body mass index, but not in women. In the observational multivariable regression analysis, each alcohol drink per day in men was associated with increased knee (P = 0.001) and hand joint scores (P = 0.013) after adjustment, but not in women. In our MR analysis, utilizing ALDH2 rs671 genotypes as instrumental variables for alcohol consumption, has shown a significant link between each additional daily alcohol drink and increased radiographic joint severity in men.
A robust self-supervised approach for fine-grained crack detection in concrete structures
Authors: Sohaib Muhammad , Hasan Md Junayed , Shah Mohd Asif , Zheng Zhonglong
Published: June 2024

This work addresses a critical issue: the deterioration of concrete structures due to fine-grained cracks, which compromises their strength and longevity. To tackle this problem, experts have turned to computer vision (CV) based automated strategies, incorporating object detection and image segmentation techniques. Recent efforts have integrated complex techniques such as deep convolutional neural networks (DCNNs) and transformers for this task. However, these techniques encounter challenges in localizing fine-grained cracks. This paper presents a self-supervised 'you only look once' (SS-YOLO) approach that utilizes a YOLOv8 model. The novel methodology amalgamates different attention approaches and pseudo-labeling techniques, effectively addressing challenges in fine-grained crack detection and segmentation in concrete structures. It utilizes convolution block attention (CBAM) and Gaussian adaptive weight distribution multi-head self-attention (GAWD-MHSA) modules to accurately identify and segment fine-grained cracks in concrete buildings. Additionally, the assimilation of curriculum learning-based self-supervised pseudo-labeling (CL-SSPL) enhances the model's ability when applied to limited-size data. The efficacy and viability of the proposed approach are demonstrated through experimentation, results, and ablation analysis. Experimental results indicate a mean average precision (mAP) of at least 90.01%, an F1 score of 87%, and an intersection over union threshold greater than 85%. It is evident from the results that the proposed method yielded at least 2.62% and 4.40% improvement in mAP and F1 values, respectively, when tested on three diverse datasets. Moreover, the inference time taken per image is 2 ms less than that of the compared methods.
Gastroesophageal reflux disease and non-alcoholic fatty liver disease: a two-sample Mendelian randomization combined with meta-analysis
Authors: Leng Xuan , Liao Wan-Zhe , Zheng Fen-Ping
Published: June 2024

Accumulating evidence from observational studies have suggested an association between gastroesophageal reflux disease (GERD) and non-alcoholic fatty liver disease (NAFLD). However, due to that such studies are prone to biases, we imported Mendelian randomization (MR) to explore whether the causal association between two diseases exsit. Hence, we aimed to analysis the potential association with MR. The single nucleotide polymorphisms (SNPs) of GERD were retrieved from the genome-wide association study dataset as the exposure. The SNPs of NAFLD were taken from the FinnGen dataset as the outcome. The relationship was analyzed with the assistance of inverse variance weighted, MR-Egger, and weighted median. We also uitilized the MR-Egger intercept, Cochran’s Q test, leave-one-out analysis, MR-PRESSO, and Steiger directionality test to evaluate the robustness of the causal association. The meta-analysis were also implemented to give an overall evaluation. Finally, our analysis showed a causal relationship between GERD and NAFLD with aid of MR and meta-analysis (OR 1.71 95% CI 1.40–2.09; P < 0.0001).
xECGArch: a trustworthy deep learning architecture for interpretable ECG analysis considering short-term and long-term features
Authors: Goettling Marc , Hammer Alexander , Malberg Hagen , Schmidt Martin
Published: June 2024

Deep learning-based methods have demonstrated high classification performance in the detection of cardiovascular diseases from electrocardiograms (ECGs). However, their blackbox character and the associated lack of interpretability limit their clinical applicability. To overcome existing limitations, we present a novel deep learning architecture for interpretable ECG analysis (xECGArch). For the first time, short- and long-term features are analyzed by two independent convolutional neural networks (CNNs) and combined into an ensemble, which is extended by methods of explainable artificial intelligence (xAI) to whiten the blackbox. To demonstrate the trustworthiness of xECGArch, perturbation analysis was used to compare 13 different xAI methods. We parameterized xECGArch for atrial fibrillation (AF) detection using four public ECG databases ($$n = 9854$$

n
=
9854

ECGs) and achieved an F1 score of 95.43% in AF versus non-AF classification on an unseen ECG test dataset. A systematic comparison of xAI methods showed that deep Taylor decomposition provided the most trustworthy explanations ($$+24\%$$

+
24
%

compared to the second-best approach). xECGArch can account for short- and long-term features corresponding to clinical features of morphology and rhythm, respectively. Further research will focus on the relationship between xECGArch features and clinical features, which may help in medical applications for diagnosis and therapy.
Nitrogen and potassium limit fine root growth in a humid Afrotropical forest
Authors: Manu Raphael , Veldkamp Edzo , Eryenyu David , Corre Marife D. , van Straaten Oliver
Published: June 2024

Nutrient limitations play a key regulatory role in plant growth, thereby affecting ecosystem productivity and carbon uptake. Experimental observations identifying the most limiting nutrients are lacking, particularly in Afrotropical forests. We conducted an ecosystem-scale, full factorial nitrogen (N)-phosphorus (P)-potassium (K) addition experiment consisting 32 40 × 40 m plots (eight treatments × four replicates) in Uganda to investigate which (if any) nutrient limits fine root growth. After two years of observations, added N rapidly decreased fine root biomass by up to 36% in the first and second years of the experiment. Added K decreased fine root biomass by 27% and fine root production by 30% in the second year. These rapid reductions in fine root growth highlight a scaled-back carbon investment in the costly maintenance of large fine root network as N and K limitations become alleviated. No fine root growth response to P addition was observed. Fine root turnover rate was not significantly affected by nutrient additions but tended to be higher in N added than non-N added treatments. These results suggest that N and K availability may restrict the ecosystem’s capacity for CO2 assimilation, with implications for ecosystem productivity and resilience to climate change.
Longitudinal study on the change trend of serum alkaline phosphatase and its possible influencing factors in peritoneal dialysis patients
Authors: Zhao Wei , Zhang Sen , Zhao Hai-dan
Published: June 2024

The aim of the study was to analyze the change trend of serum ALP over time and identify factors influencing its levels in peritoneal dialysis patients. Then to investigate the impact of serum ALP changes on calcium and phosphorus metabolism in single peritoneal dialysis center utilizing repeated measurement data. A retrospective cohort study was conducted with a total follow-up duration of 30 months. Serum ALP and other biomarkers, including calcium (Ca), phosphorus (P), 25(OH)D, intact parathyroid hormone (iPTH), albumin(ALB), and hemoglobin(Hb) were measured every 3 months. The generalized estimation equation (GEE) was utilized to analyze the change trend of serum ALP over time, and to assess whether there were differences in changes over time between different genders and different primary disease groups. Additionally, factors influencing serum ALP levels were analyzed, and the impact of serum ALP changes on calcium and phosphorus metabolism was also explored. A total of 34 patients were included in the study. Serum ALP and other indicators were measured repeatedly, with a maximum of 8 times and a minimum of 4 times. The median of serum ALP values at all measurement times for all selected patients was 89 U/L. The GEE analysis revealed that serum ALP gradually increased with time, and patients in diabetes group increased faster than those in non-diabetes group. A positive correlation was observed between serum ALP and dialysis duration, also between serum ALP and hemoglobin. However, variations in serum ALP did not significantly affect serum corrected calcium, phosphorus, or iPTH concentrations. The serum ALP levels of peritoneal dialysis patients increase gradually over time, and the concentrations are influenced by dialysis duration. The changes in serum ALP values do not have a significant impact on serum calcium, phosphorus, and iPTH levels.
Possibility of persistent current in S-states
Authors: Yadav Chanchal , Dahiya Brijender , Prasad Vinod
Published: June 2024

In this study, we investigate the profound impact of the Pöschl–Teller double-ring-shaped Coulomb (PTDRSC) potential to induce persistent currents within the S-states of the hydrogenic atom. The confinement of the system is achieved through an impenetrable spherical boundary. Leveraging first-order perturbation theory, we quantify the charge current across various states induced by the PTDRSC potential with its inherent angular and azimuthal dependence, leading to angular and azimuthal distortion, respectively. Notably, persistent currents are observed within S-states without external excitation mechanisms. The magnitude of the induced current is intricately linked to the strength of the PTDRSC potential parameters. These results underscore the prospect of manipulating persistent currents and their associated induced magnetic fields within S-states by tailoring the potential strength and confining boundary size. This discovery presents a compelling avenue for the controlled generation and experimental verification of induced S-state magnetism, opening new possibilities for innovative applications.
Subclinical vascular, hemodynamic and arterial stiffness changes in adults with cystic fibrosis: cross-sectional observational study
Authors: Pessoa Bruno Porto , Velloso Marcelo , Inácio Érika Pereira , Otoni Claudineia de Oliveira , de Fuccio Marcelo Bicallho , Rezende Bruno Almeida , Rodrigues-Machado Maria Glória
Published: June 2024

Cardiovascular diseases can be an emerging complication in cystic fibrosis (CF), as the median life expectancy has improved considerably. The objective of this study was to compare vascular, hemodynamic parameters and arterial stiffness in adult CF patients with healthy participants pared by sex and age, and to assess the factors associated with arterial stiffness in the CF group. This is a cross-sectional observational study. The evaluation of cardiovascular parameters was performed non-invasively using Mobil-O-Graph. 36 individuals with CF and 35 controls were evaluated. The mean arterial pressure (96.71 ± 10.98 versus 88.61 ± 7.40 mmHg, p = 0.0005), cardiac output (4.86 ± 0.57 versus 4.48 ± 0.44 L/min, p = 0.002) and systolic volume (64.30 ± 11.91 versus 49.02 ± 9.31 ml, p < 0.0001) were significantly lower in the CF group. The heart rate was higher in the CF when compared to the control (77.18 ± 10.47 versus 93.56 ± 14.57 bpm, p < 0.0001). The augmentation index (AIx@75) was higher in the CF than control (29.94 ± 9.37 versus 16.52 ± 7.179%, p < 0.0001). In the multivariate model controlled by body mass index and Forced Expiratory Volume in the first second, central systolic blood pressure and reflection coefficient directly related to AIx@75. Negatively related to AIx@75 were age and systolic volume. The adjusted determination coefficient was 87.40%. Individuals with CF presented lower arterial blood pressures and changes in cardiac function with lower stroke volume and cardiac output. The AIx@75, an indirect index of arterial stiffness and direct index of left ventricular overload, is increased in this population. The subclinical findings suggest the need for earlier cardiovascular assessment in this population due to increased risks of cardiovascular disease.
Coupled InVEST–MGWR modeling to analyze the impacts of changing landscape patterns on habitat quality in the Fen River basin
Authors: Wu Juemei , Hou Yanjun , Cui Zheng
Published: June 2024

The present study employed remote sensing images of the Fen River Basin from 2005, 2010, 2015, and 2020 as the primary data source. The software ENVI, ArcGIS, and Fragstats 4.2 were utilized to measure the landscape pattern index of the Fen River Basin. A collinearity test was conducted to remove any redundant landscape pattern indices. Based on the selected landscape indices, the landscape pattern index values were ascertained as follows. Using the shifting window method, the landscape pattern index of the Fen River Basin was obtained. Second, the habitat quality in the Fen River Basin was assessed using the InVEST model, and the spatial autocorrelation approach was employed to confirm that the habitat quality was spatially autocorrelated. Finally, the spatial impacts of landscape pattern indices on habitat quality were examined using the MGWR model. The results show that (1) the Fen River Basin's overall habitat quality declined between 2005 and 2020; however, the deterioration slowed with time and had a typical "poor in the middle and high around the margins" spatial distribution. The habitat quality of the low-value area continued to increase, the habitat quality of the lower-value area decreased annually, the habitat quality of the middle-value area decreased and then increased, the habitat quality of the higher-quality area tended to increase, decrease, and then increase again, and the habitat quality of the high-quality area decreased annually. (2) The fit of the MGWR model was greater than those of the OLS and traditional GWR models, and it was able to more clearly illustrate the various roles that landscape pattern indices and habitat quality play in one another. (3) Changes in landscape patterns had a major impact on habitat quality; habitat quality was positively impacted by PD and AI, negatively impacted by MESH, and had positive and negative bidirectional effects from CONTAG and AI.
Transient spray combustion characteristics in a gas–liquid pintle rocket engine under acoustic excitation
Authors: Jin Xuan , Zhu Chao , Chen Dejiang , Zhang Zhongpei
Published: June 2024

In order to investigate the acoustic oscillation characteristics of gas–liquid pintle rocket engines and elucidate the path by which spray combustion process provides energy to the combustor pressure oscillation, a LOX/GCH4 pintle engine with rectangular combustor was designed. By adding transverse velocity disturbance for the first time, the acoustic response of spray combustion process was simulated, and the effect of excitation amplitude on acoustic response was researched. Numerical results show that the adopted transverse velocity disturbance can excite the first-order transverse acoustic oscillation with same excitation frequency in the engine combustor. The acoustic response maintenance mechanism under extrinsic excitation is summarized for pintle engines. Besides, the temperature distribution inside the engine combustor tends to be uniform, and the low-frequency oscillation caused by the flame transverse swing gradually disappears. The amplitude of combustor pressure oscillation is dominated by excitement amplitude and phase difference between the pressure and heat release in combustion reaction region. In addition, the time-averaged combustor pressure can be amplified mainly by transverse velocity disturbance. The research work can provide a reference for related fire tests on the acoustic response of a subscale gas–liquid pintle engine.
Rethinking digitalization and climate: don’t predict, mitigate
Authors: Gritsenko Daria , Aaen Jon , Flyvbjerg Bent
Published: June 2024

Digitalization is a core component of the green transition. Today’s focus is on quantifying and predicting the climate effects of digitalization through various life-cycle assessments and baseline scenario methodologies. Here we argue that this is a mistake. Most attempts at prediction are based on three implicit assumptions: (a) the digital carbon footprint can be quantified, (b) business-as-usual with episodic change leading to a new era of stability, and (c) investments in digitalization will be delivered within the cost, timeframe, and benefits described in their business cases. We problematize each assumption within the context of digitalization and argue that the digital carbon footprint is inherently unpredictable. We build on uncertainty literature to show that even if you cannot predict, you can still mitigate. On that basis, we propose to rethink practice on the digital carbon footprint from prediction to mitigation.
Deep mutational scanning quantifies DNA binding and predicts clinical outcomes of PAX6 variants
Authors: McDonnell Alexander F , Plech Marcin , Livesey Benjamin J , Gerasimavicius Lukas , Owen Liusaidh J , Hall Hildegard Nikki , FitzPatrick David R , Marsh Joseph A , Kudla Grzegorz
Published: June 2024

Nonsense and missense mutations in the transcription factor PAX6 cause a wide range of eye development defects, including aniridia, microphthalmia and coloboma. To understand how changes of PAX6:DNA binding cause these phenotypes, we combined saturation mutagenesis of the paired domain of PAX6 with a yeast one-hybrid (Y1H) assay in which expression of a PAX6-GAL4 fusion gene drives antibiotic resistance. We quantified binding of more than 2700 single amino-acid variants to two DNA sequence elements. Mutations in DNA-facing residues of the N-terminal subdomain and linker region were most detrimental, as were mutations to prolines and to negatively charged residues. Many variants caused sequence-specific molecular gain-of-function effects, including variants in position 71 that increased binding to the LE9 enhancer but decreased binding to a SELEX-derived binding site. In the absence of antibiotic selection, variants that retained DNA binding slowed yeast growth, likely because such variants perturbed the yeast transcriptome. Benchmarking against known patient variants and applying ACMG/AMP guidelines to variant classification, we obtained supporting-to-moderate evidence that 977 variants are likely pathogenic and 1306 are likely benign. Our analysis shows that most pathogenic mutations in the paired domain of PAX6 can be explained simply by the effects of these mutations on PAX6:DNA association, and establishes Y1H as a generalisable assay for the interpretation of variant effects in transcription factors.
Determination of ethylene-bis-dithiocarbamates and their degradation product ethylenethiourea in dry herbs by UHPLC-MS/MS
Authors: Mello Denise Carvalho , Caldas Eloisa Dutra
Published: June 2024

Dithiocarbamates are a class of fungicides widely used in many countries.
The preparation and dual-mode detection of ascorbic acid based on poly(N-isopropylacrylamide) nanogel with oxidase-like activity
Authors: Zhang Yuhan , Liu Qinze , Lu Qian , Yang Zhi-zhou , Gao Sheng , Zhang Xian
Published: June 2024

A polymer nanogel with oxidase-like activity was firstly synthesized. Furthermore, a colorimetric-fluorescence dual-mode detection platform was constructed to detect ascorbic acid. The platform can be used in real samples with satisfactory results.
Exploration of isoelectronic substitution in graphene dioxide for photocatalytic and photovoltaic applications – an ab-initio study
Authors: Thomas Santy M , Ravindran P.
Published: June 2024

Herein, we propose graphene dioxide (GDO) derivatives as promising materials for green hydrogen production by photocatalytic water splitting.
Two-dimensional multiferroic RuClF/AgBiP2S6 van der Waals heterostructures with valley splitting properties and controllable magnetic anisotropy
Authors: Liu Ziyu , Zhou Baozeng , Wang Xiaocha
Published: June 2024

Multiferroic RuClF/AgBiP2S6 van der Waals heterostructures are novel types of semiconductors with ferromagnetic, ferroelectric and ferrovalley characteristics.
Study of super-efficient defective MoVSbO catalysts used for ethane oxidative dehydrogenation by HAADF-STEM and of their thermal evolution by environmental electron microscopy and tomography
Authors: Valente J. S. , Armedáriz-Herrera H. , Quintana-Solórzano R. , Aouine M. , Malchere A. , Roiban L. , Millet J. M. M.
Published: June 2024

Scanning transmission electron microscopy and in situ electron tomography have been used to understand the role of structure, morphology and porosity of a remarkably active M1 phase based MoVSbO oxide catalyst for ethane oxidative dehydrogenation.
Mononuclear copper(ii) complexes with polypyridyl ligands: synthesis, characterization, DNA interactions/cleavages and in vitro cytotoxicity towards human cancer cells
Authors: Muley Arabinda , Kumbhakar Sadananda , Raut Rajnikant , Mathur Shobhit , Roy Indrajit , Saini Taruna , Misra Ashish , Maji Somnath
Published: June 2024

Two mononuclear pentacoordinated copper(ii) complexes have been successfully synthesized and conspicuously characterized. DNA binding/cleaving studies and antiproliferative effect (on MDA-MB-231) of these two were examined with satisfactory values.
Carbene-catalyzed synthesis of a fluorophosphate cathode
Authors: Fu Qingfeng , Zhou Wang , Gao Peng , Dong Hongliang , Chen Shi , Fan Changling , Liu Jilei
Published: June 2024

The critical role of carbene-related species (:CH2) in catalyzing C–F bond breakage in CnF2n was elucidated, which provided an effective fluorine-compensating strategy for synthesizing phase-pure fluorophosphates.
Screening metal cation additives driven by differential capacitance for Zn batteries
Authors: Hu Zhengqiang , Zhang Fengling , Wu Feng , Wang Huirong , Zhou Anbin , Chen Yi , Xue Tianyang , Chen Renjie , Li Li
Published: June 2024

The high-valence metal cation Ce4+ is used to compress the electric double layer on the Zn electrode surface, which improves Zn2+ deposition overpotential and reduces the Zn electrode corrosion rate.
Enhanced crystal network and charge transfer of non-fused ring electron acceptors via interchain interaction for efficient and stable organic solar cells
Authors: Ye Shounuan , Chen Tianyi , Yu Jinyang , Wang Shanlu , Li Shuixing , Wang Jingxi , Fu Yuang , Zhu Yuxuan , Wang Mengting , Lu Xinhui , Ma Zaifei , Li Chang-Zhi , Shi Minmin , Chen Hongzheng
Published: June 2024

This research provides valuable references for the design of electron acceptors addressing the “efficiency-cost-stability” triangle, thus advancing the commercialization of organic solar cells (OSCs).
Biomarkers of food intake and their relevance to metabolic syndrome
Authors: Cifuentes Miguel , Vahid Farhad , Devaux Yvan , Bohn Torsten
Published: June 2024

To assess diet and the risk of metabolic syndrome, this review highlights food bioactives that are correlated with dietary intake. In addition, these bioactives have shown to impact systemic inflammation and oxidative stress, among other.
Isolation and target identification of antihepatoma polyprenylphenols from the edible mushroom Suillus granulatus
Authors: Zhao Hanyu , Xiong Miaomiao , Yang Xiaomin , Yao Lan , Li Zhuang , Zhang Jinxiu , Lv Jianhua
Published: June 2024

Seven novel polyprenylphenols (suillin F–L) were isolated from Suillus granulatus, and HSP90AA1 is the anti-liver cancer target of suillin G.
Photo-mediated radical relay oximinosulfonamidation of alkenes with N-nitrosamines triggered by DABSO
Authors: Sang Ji-Wei , Chen Hong , Zhang Yu , Wang Jinxin , Zhang Wei-Dong
Published: June 2024

N-Nitrosamines represent a class of bifunctional nitrogen-radical precursors, but their application potential remains largely unexplored.
Atomistic simulations of mechanically activated reactions for oxygen release from polymers
Authors: Cobeña-Reyes José , Bhuiyan Fakhrul H. , Martini Ashlie
Published: June 2024

Reactive molecular dynamics simulations differentiate thermal and mechanochemical pathways for oxygen release from polymers with implications for therapeutic applications.
Intermolecular interaction of chloroquine with peptide-bonded-(N)-ethyl selenol-(C)-ethanethiol
Authors: Li Mengwen , Tian Yue , Wen Xiaoming , Fu Jingke , Gao Jianyong , Zhu Yingchun
Published: June 2024

Chloroquine (CQ) interacts with peptide bonded-ethyl selenol and ethanethiol through electrostatic interactions with a protonated triethylamine moiety and inhibits the oxidoreductase activity of thioredoxin reductase (TrxR).
Anion-regulated 2D amorphous binary nickel–iron nitrides for efficient water oxidation at high-current-densities
Authors: Wei Yunfei , Xu Yifan , Zhang Hongbo , Jiang Jingyun , Xu Qun
Published: June 2024

Herein, anion-regulated 2D amorphous NiFe nitrides with unique electronic and reconstructed structures were proposed and exhibited superior oxygen evolution reaction activity of 336 mV@1000 mA cm−2 and durable stability at high current densities.
Zwitterionic nanoparticles for thermally activated drug delivery in hyperthermia cancer treatment
Authors: Colli Camillo , Masi Ilenia , Jacchetti Emanuela , Santoni Silvia , Sponchioni Mattia , Colosimo Bianca Maria , Rosanò Laura , Raimondi Manuela Teresa , Mauri Emanuele , Moscatelli Davide
Published: June 2024

Through RAFT emulsion polymerization, zwitterionic nanoparticles (NPs) were synthesized as thermally activated drug release systems. Following hyperthermia, drug-loaded NPs outperforms the therapeutic effect of the free drug in ovarian cancer cells.
Synthesis of the monomeric counterpart of Marinomycin A and B
Authors: Ballaschk Frederic , Bensberg Kathrin , Crone Benedikt , Kirsch Stefan F. , Menz Helge
Published: June 2024

We demonstrate a highly convergent approach using one monomer that could access both Marinomycin A and B, complex polyketides with antibiotic activity.
Stereoselective reduction of diarylmethanones via a ketoreductase@metal–organic framework
Authors: Wu Zexin , Ye Yangtian , Guo Zijun , Wu Xiaofan , Zhang Li , Huang Zedu , Chen Fener
Published: June 2024

The ketoreductase KmCR2 derived biocomposites KmCR2@ZIF were fabricated via a controlled co-precipitation strategy and applied to the stereoselective reduction of diarylmethanones.
Influence of architectural design on the thermoresponsive properties of pyrrolidone-based terpolymers
Authors: Wang Lezhi , Iqbal Haffsah , Georgiou Theoni K.
Published: June 2024

Investigation of terpolymers based on two pH-responsive and thermoresponsive monomers. The effect of the position of the monomers on the thermoresponsive properties in aqueous solutions is demonstrated.
Novel nitrogen-rich conjugated microporous polymers for efficient capture of iodine and methyl iodide
Authors: Yang Jiaxin , Wang Shenglin , Yan Qianqian , Hu Hui , Xu Huanjun , Ma Haibin , Su Xiaofang , Gao Yanan
Published: June 2024

With the global energy crisis stemming from the depletion of fossil fuels, the emergence of nuclear energy has spurred advancement in radioactive element capture technology.
Electronic, magnetic and optical properties of the charge-disproportionated YNiO3 compound calculated using the GGA+U method
Authors: da Silva Edjan Alves , de Candido Samuel Domenech , Abbate Miguel
Published: June 2024

Charge disproportionation in YNiO3 changes the electronic structure at the Ni1 and Ni2 sites.
An efficient and practical approach for the synthesis of indoloquinolines and indolo/pyrroloquinoxalines via a Cu-catalyzed Ugi-C/Ugi-N-arylation sequence
Authors: Iranfar Sheiva , Shiri Morteza , Nosood Yazdanbakhsh Lotfi , Keley Zahra Akbari , Tanbakouchian Zahra , Amini Zahra , Al-Harrasi Ahmed , Hussain Faiq H. S.
Published: June 2024

A Cu-catalyzed tandem transformation of Ugi adducts through CH/NH bond functionalization reactions was reported for synthesizing a broad spectrum of indolo/pyrrolo-[1,2-a]quinoxaline and indolo[2,3-c]quinoline derivatives in good to excellent yields.
Construction of an electron-transfer channel via Cu–O–Ni to inhibit the overoxidation of Ni for durable methanol oxidation at industrial current density
Authors: Tian Han , Wang Xiaohan , Luo Wenshu , Ma Rundong , Yu Xu , Li Shujing , Kong Fantao , Cui Xiangzhi , Shi Jianlin
Published: June 2024

A novel Cu–O–Ni channel with electron transfer from Cu to Ni was constructed to inhibit the overoxidation of Ni3+ and guarantee reversible Ni2+/Ni3+ cycling, which led to high methanol oxidation activity at elevated current density.
Fine-tuning large language models for chemical text mining
Authors: Zhang Wei , Wang Qinggong , Kong Xiangtai , Xiong Jiacheng , Ni Shengkun , Cao Duanhua , Niu Buying , Chen Mingan , Li Yameng , Zhang Runze , Wang Yitian , Zhang Lehan , Li Xutong , Xiong Zhaoping , Shi Qian , Huang Ziming , Fu Zunyun , Zheng Mingyue
Published: June 2024

Extracting knowledge from complex chemical texts is essential for both experimental and computational chemists. Fine-tuned large language models (LLMs) can serve as flexible and effective extractors for automated data acquisition.
Flexible porous organic polymers constructed using C(sp3)–C(sp3) coupling reactions and their high methane-storage capacity
Authors: Zhou Shuang , Qiu Tianyu , Wang He , Tang Boyan , Su Yang , Nan Tianhao , Dong Junchao , Wang Zihao , Liu Dongtao , Zhu Guangshan
Published: June 2024

Three-dimensional flexible porous organic polymers constructed using C(sp3)–C(sp3) coupling reactions have been achieved. They exhibit high methane storage owing to their swelling capacity.
Current progress in the regulation of endogenous molecules for enhanced chemodynamic therapy
Authors: Wang Jun , Liu Yina , Cui Tingting , Yang Huanghao , Lin Lisen
Published: June 2024

A comprehensive summary of how different endogenous molecules' metabolic processes (including H2O2, iron, lactate, GSH, and lipid metabolisms) impact Fenton chemistry is provided in this perspective for advancing chemodynamic therapy against cancer.
Discovery of molybdenum based nitrogen fixation catalysts with genetic algorithms
Authors: Strandgaard Magnus , Seumer Julius , Jensen Jan H.
Published: June 2024

Using genetic algorithms and semiempirical quantum mechanical methods for discovery of nitrogen fixation catalysts.
Comparing organic and metallo-organic hydrazone molecular cages as potential carriers for doxorubicin delivery
Authors: Montà-González Giovanni , Bastante-Rodríguez David , García-Fernández Alba , Lusby Paul J. , Martínez-Máñez Ramón , Martí-Centelles Vicente
Published: June 2024

A comparative study between a metallo-organic cage and a fully organic analogous system shows that the fully organic molecular cage has a suitable stability and doxorubicin affinity for in vitro anticancer drug delivery.
Imprinting reversible deformations on a compressed soft rod network
Authors: Jain Harsh , Ghosh Shankar
Published: June 2024

We present emergent behaviour of storing mechanical deformation in compressed soft cellular materials (a network of soft polymeric rods).
A water-soluble luminescent tris(2,4,6-trichlorophenyl)methyl radical-carbazole dyad
Authors: Anraku Kosuke , Matsuda Kenshiro , Miyata Satoshi , Ishii Hikaru , Hosokai Takuya , Okada Satoshi , Nakamura Kazuhiro , Nakao Kohei , Albrecht Ken
Published: June 2024

Organic luminescent radicals are a new class of materials. New water-soluble tris(2,4,6-trichlorophenyl)methyl (TTM) radicals were synthesized, and potential as fluorescence and magnetic resonance imaging agent was investigated.
Student Reflections on Roles Related to Augmentative and Alternative Communication and Perceived Preparedness for Practice
Authors: Sauerwein Allison M. , Buente Olivia A. , Pitt Kevin , Weissling Kristy S. E.
Published: June 2024

Purpose:

Although the scholarship of teaching and learning literature in the area of augmentative and alternative communication (AAC) continues to grow, there is a need for research focused on preservice speech-language pathologists' (SLPs') preparedness for practice and the roles related to AAC they will assume as professionals. The purpose of this study was to explore students' perceptions of learning outcomes and perceived preparedness for roles related to AAC service provision.

Method:

Forty master's level speech-language pathology students enrolled in two graduate-level AAC courses read about, discussed, and reflected on roles related to AAC at the beginning and end of the course. A mixed-methods approach was used to analyze and compare participants' (a) perceived level of preparedness, self-rated using a Likert scale; (b) reflections on preparedness at the beginning and end of the course; (c) learning priorities at the beginning of the course; and (d) perceptions of learning outcomes at the end of the course.

Results:

Overall, participants' perceived preparedness improved from the beginning to the end of the course for all roles. Improvements in ratings for the roles of general practice SLP, AAC finder, AAC facilitator/communication partner, and AAC clinical specialist were statistically significant. The data revealed what and how students wanted to learn and the impact of course learning activities on their professional identity development, particularly related to the roles they envision taking on as practicing professionals.

Conclusions:

The findings have direct implications for teaching and learning in AAC coursework and advancing preservice education in the area of AAC. This study adds to the literature by describing a low-stakes, efficient reflection task that has the potential to impact professional identity development among students and perhaps practitioners as well.
Adaptive DFL‐based straggler mitigation mechanism for synchronous ring topology in digital twin networks
Authors: Waqas Khan Qazi , Park Chan‐Won , Ahmad Rashid , Rizwan Atif , Khan Anam Nawaz , Lim Sunhwan , Kim Do Hyeun
Published: June 2024

Decentralised federated learning (DFL) transforms collaborative energy consumption prediction using distributed computation across a large network of edge nodes, ensuring data confidentiality by eliminating central data aggregation. Preserving individual privacy in energy forecasting is paramount, as it safeguards personal data from unauthorised examination. This highlights the importance of effectively handling local data to provide privacy protection. The authors proposed a DFL framework for residential energy forecasting, focusing on improving the performance and convergence of the collaborative model. The proposed framework enables local training of the long short‐term memory model with real‐time household energy data in a ring topology. Importantly, the framework addresses the issue of straggler nodes, nodes that lag in computation or communication, by proposing a heuristic straggler identification and mitigation mechanism to reduce their negative impact on overall system performance and communication efficiency. This approach improves collaborative energy prediction performance and ensures an overall reduction in waiting time, thus improving the convergence performance. Experimental results consistently demonstrate a low mean absolute error ranging from 3 to 3.2 across all edge nodes. The empirical findings unequivocally illustrate the efficiency of the proposed DFL architecture, highlighting its ability to improve communication efficiency and concurrently enhance performance.
Common criteria for security evaluation and malicious intrusion detection mechanism of dam supervisory control and data acquisition system
Authors: Lu Kuan‐Chu , Liu I‐Hsien , Liu Zong‐Chao , Li Jung‐Shian
Published: June 2024

Supervisory control and data acquisition (SCADA) systems are vital in monitoring and controlling industrial processes through the web. However, while such systems result in lower costs, greater utilisation efficiency, and improved reliability, they are vulnerable to cyberattacks, with consequences ranging from the inconvenience and minor disruption to severe physical damage and even loss of life. The authors evaluate the security of the Dam system in the form of Common Criteria, develop safety goals to improve this safety, and focus on threats and risks to the dam SCADA system. Finally proposes an anomaly‐based machine‐learning framework for detecting malicious network attacks in the SCADA system of a dam. Three unsupervised classification algorithms are considered: hierarchical clustering, local outlier factor, and isolation forest. It is shown that the hierarchical clustering algorithm achieves the highest precision and F‐score of the three algorithms. Overall, the results confirm the effectiveness of anomaly‐based detection algorithms in enhancing the robustness of SCADA systems toward malicious attacks. At the same time, it complies with the security objectives of Common Criteria, achieving the safety and protection of the dam.
Numerical simulation of a novel high performance solid‐state dye‐sensitised solar cell based on N719 dye
Authors: Njema George G. , Kibet Joshua K. , Rono Nicholas , Ahia Chinedu C.
Published: June 2024

Among the emerging photovoltaic technologies, solid‐state dye‐sensitised solar cells (ssDSSCs) have attracted considerable interest due to their cost‐effective production, adjustable characteristics, and potential for lightweight and flexible applications. Nevertheless, achieving efficiencies comparable to established technologies, such as perovskite and silicon‐based solar devices, have proven challenging. Herein, the device structure, Pt/PEDOT: PSS/N719 dye/PC61BM/ITO is investigated theoretically using the solar cell capacitance simulator (SCAPS‐1D). Groundbreaking advancement is introduced in ssDSSC design, achieving remarkable theoretical power conversion efficiency of 20.73%, surpassing the performance reported in traditional dye‐based solar cell technologies. The model ssDSSC demonstrates an exceptional Fill factor of 86.64%, indicating efficient current collection; along with a modest short‐circuit current density (Jsc) of 22.38 mA/cm2 and an impressive open‐circuit voltage (Voc) of 1.0691 V, highlighting efficient light absorption and charge separation. Mott–Schottky capacitance analysis and parasitic resistances (series and shunt) have been thoroughly discussed. Despite the fact that only numerical simulation is involved, the proposed ssDSSCs structure gives insights into the fabrication of a highly efficient solar cell that can be injected into the production workflow in order to advance the photovoltaic technology of the solid‐state DSSC.
A method of 2D and 3D display of radar terminal base on programmable pipeline
Authors: Miao Zhenkui , Zhou Gongjian , Li Keyi , Pan Xiangyang
Published: June 2024

In contrast to the ideal 3D display for meteorological radar, there is no 3D mode in the military engineering field. How to realise the 2D and 3D display for general radar terminal efficiently using the local graphics processing unit (GPU), which is impossible to realise with the traditional method of field programmable gate array now, has became an important research direction. In this paper, based on the radar echo equation, elevation was used to describe the three‐dimensional echo. After the three‐dimensional echo data model was built, the shader method with framebuffer objects was employed to display the data, while the data was capped by peripheral component interconnect express using direct memory access. It was designed to display the Plan Position Indicator and the attenuation of radar images with the 2D and 3D shaders. A series of numerical simulations were conducted to avoid image tear or lag. Compared to the methods of graphics device interface and the blend of images, the programmable pipeline of GPU performs well and is suitable for the display of radar terminal.
The ESO SupJup Survey
Authors: de Regt S. , Gandhi S. , Snellen I. A. G. , Zhang Y. , Ginski C. , González Picos D. , Kesseli A. Y. , Landman R. , Mollière P. , Nasedkin E. , Sánchez-López A. , Stolker T.
Published: June 2024

Context. It has been proposed that the distinct formation and evolutionary pathways of exoplanets and brown dwarfs may affect the chemical and isotopic content of their atmospheres. Recent work has indeed shown differences in the12C/13C isotope ratio, which have provisionally been attributed to the top-down formation of brown dwarfs and the core accretion pathway of super-Jupiters.

Aims. The ESO SupJup Survey is aimed at disentangling the formation pathways of isolated brown dwarfs and planetary-mass companions using chemical and isotopic tracers. The survey utilises high-resolution spectroscopy with the recently upgraded CRyogenic high-resolution InfraRed Echelle Spectrograph (CRIRES+) at the Very Large Telescope, covering a total of 49 targets. Here, we present the first results of this survey: an atmospheric characterisation of DENIS J0255-4700, an isolated brown dwarf near the L-T transition.

Methods. We analysed its observed CRIRES+K-band spectrum using an atmospheric retrieval framework in which the radiative transfer codepetitRADTRANSwas coupled with thePyMultiNestsampling algorithm. Gaussian processes were employed to model inter-pixel correlations. In addition, we adopted an updated parameterisation of the pressure-temperature profile.

Results. Abundances of CO, H2O, CH4, and NH3were retrieved for this fast-rotating L-dwarf. The ExoMol H2O line list provides a significantly better fit than that of HITEMP. A free-chemistry retrieval is strongly favoured over equilibrium chemistry, caused by an under-abundance of CH4. The free-chemistry retrieval constrains a super-solar C/O-ratio of ~0.68 and a solar metallicity. We find tentative evidence (~3σ) for the presence of13CO, with a constraint on the isotopologue ratio of12CO/13CO = 184−40+61and a lower limit of ≳97, which suggests a depletion of13C compared to the local interstellar medium (12C/13C ~ 68).

Conclusions. High-resolution, high signal-to-noiseK-band spectra provide an excellent means of constraining the chemistry and isotopic content of sub-stellar objects, which is the main objective of the ESO SupJup Survey.
The SRG/eROSITA All-Sky Survey
Authors: Kluge M. , Comparat J. , Liu A. , Balzer F. , Bulbul E. , Ider Chitham J. , Ghirardini V. , Garrel C. , Bahar Y. E. , Artis E. , Bender R. , Clerc N. , Dwelly T. , Fabricius M. H. , Grandis S. , Hernández-Lang D. , Hill G. J. , Joshi J. , Lamer G. , Merloni A. , Nandra K. , Pacaud F. , Predehl P. , Ramos-Ceja M. E. , Reiprich T. H. , Salvato M. , Sanders J. S. , Schrabback T. , Seppi R. , Zelmer S. , Zenteno A. , Zhang X.
Published: June 2024

The first SRG/eROSITA All-Sky Survey (eRASS1) provides the largest intracluster medium-selected galaxy cluster and group catalog covering the western Galactic hemisphere. Compared to samples selected purely on X-ray extent, the sample purity can be enhanced by identifying cluster candidates using optical and near-infrared data from the DESI Legacy Imaging Surveys. Using the red-sequence-based cluster findereROMaPPer, we measured individual photometric properties (redshiftzλ, richnessλ, optical center, and BCG position) for 12000 eRASS1 clusters over a sky area of 13 116 deg2, augmented by 247 cases identified by matching the candidates with known clusters from the literature. The median redshift of the identified eRASS1 sample isz= 0.31, with 10% of the clusters atz> 0.72. The photometric redshifts have an accuracy ofδz/(1 +z) ≲ 0.005 for 0.05 <z< 0.9. Spectroscopic cluster properties (redshiftzspecand velocity dispersionσ) were measured a posteriori for a subsample of 3210 and 1499 eRASS1 clusters, respectively, using an extensive compilation of spectroscopic redshifts of galaxies from the literature. We infer that the primary eRASS1 sample has a purity of 86% and optical completeness >95% forz> 0.05. For these and further quality assessments of the eRASS1 identified catalog, we applied our identification method to a collection of galaxy cluster catalogs in the literature, as well as blindly on the full Legacy Surveys covering 24069 deg2. Using a combination of these cluster samples, we investigated the velocity dispersion-richness relation, finding that it scales with richness as log(λnorm) = 2.401 × log(σ) − 5.074 with an intrinsic scatter ofδin= 0.10 ± 0.01 dex. The primary product of our work is the identified eRASS1 cluster catalog with high purity and a well-defined X-ray selection process, opening the path for precise cosmological analyses presented in companion papers.