bluuebunny/crossref_metadata_2025 huggingface dataset:
NHC-Catalyzed Cross-Coupling of Aldehydes for C(sp2)−O Bond Formation
Authors: Yamaoka Yousuke , Miyabe Hideto
Published: March 2024

In the past few decades, N-heterocyclic carbenes (NHCs) open the new field of organocatalysis in synthetic organic chemistry. This review highlights the dramatic progress in the NHC-catalyzed C−O bond formation based on the activation of aldehyde C(sp2)−H bonds. The oxidative and redox transformations for the synthesis of various molecules with structural diversity and complexity are summarized. Furthermore, new methods and strategies for NHC catalysis are emerging continuously; thus, cooperative catalysis with Brønsted acid, hydrogen-bonding catalyst, transition-metal catalyst, and photocatalyst is also described.
Computational Exploration and Molecular Dynamic Simulation for the Discovery of Antiviral Agents Targeting Newcastle Disease Virus
Authors: Ali Iqra , Haq Ihtisham Ul , Imtiaz Nimra , Iqbal Muhammad Nasir , Rahman Rafi ur , Alonazi Wadi B. , Rasheed Muhammad Asif
Published: March 2024

Newcastle disease (ND) is a viral infection that affects domestic and wild type birds especially poultry and establishing serious economic costs for poultry industry. Newcastle disease virus’ (NDV) HN membrane receptor is attractive therapeutic candidate, contributes to pathogenicity with various functions such as fusion and prevent viral self-agglutination to permit viral spread. No validated HN inhibitor has been reported yet. However, the purpose of current study was to determine potential compounds via pharmacophore-based screening of natural molecules to inhibit HN receptor of NDV. Physicochemical characteristics and phylogenetic analysis were determined to elucidate structural information and phylogeny of target protein across different species as well as members of gene family. Fill missing residues of HN target protein and evaluated via PROCHECK and VERIFY 3D. We employed shape and feature-based pharmacophore model and screen natural compound’s library through numerous scoring schemes. Top 48 hits with 0.8860 pharmacophore fit score were subjected towards structure-based molecular docking. Top 9 compounds was observed witihin the range of -8.9 to -7.5 kcal/mol binding score. Five best-fitting compounds in complex with HN receptor were subjected to predict biological activity and ADMET analysis. Top two hits were selected for MD simulations to validate binding modes and structural stability. Upon scrutinization, A1 (ZINC05223166) emerges as potential HN inhibitor to treat ND, necessitating further validation via clinical trials.
Comparative Study of a Potent CNS-Permeable RARβ-Modulator, Ellorarxine, in Neuronal Cells In Vitro
Authors: Zhang Yunxi , Gailloud Lilie , Pinckney Rosella , Whiting Andrew , Chazot Paul
Published: March 2024

.Vitamin A (retinol) and its derivatives (retinoids) assume critical roles in neural development, cellular differentiation, axon elongation, programmed cell apoptosis and various fundamental cellular processes. Retinoids function by binding to specific nuclear receptors, such as retinoic acid receptors (RARs) and retinoid X receptors (RXRs), activating specific signaling pathways in the cells. Disruption of the retinoic acid signaling pathway can result in neuroinflammation, ox-idative stress, mitochondrial dysfunction and neurodegenerative processes, and has been asso-ciated with a range of neurodegenerative diseases. The present study explores the potential therapeutic application of our innovative synthetic retinoid, Ellorarxine, also known as DC645 and NVG0645, for the treatment of neurodegenerative disorders in vitro. MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) tetrazolium assay, lactate dehy-drogenase (LDH) assay, enzyme-linked immunosorbent assay (ELISA), senescence-associated (SA) β-galactosidase (β-gal) staining and immunofluorescence staining were performed. The re-sults showed that no cytotoxicity was detected at the experimental concentrations of Ellorarxine. Ellorarxine significantly reduced cell death, increased mitochondrial viability, reduced the num-ber of senescent cells, modulated cytokine release and regulated cellular autophagy. Furthermore, Ellorarxine also increased Cyp26 and selectively RARβ expression. These results make Ellorarxine a promising drug candidate that should be further investigated in the treatment of neurodegenerative diseases.
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A New Computational Algorithm for Assessing Overdispersion in Machine Learning Count Models with Python
Authors: Fávero Luiz Paulo Lopes , Duarte Alexandre , Santos Helder Prado
Published: March 2024

Count data analysis presents unique challenges due to its discrete nature, often exhibiting excessive zeros and overdispersion. To address these complexities, count models, such as Poisson regression and Negative Binomial regression, have been developed, enabling modeling and prediction of count-based phenomena. Additionally, it’s important to notice that zero inflation, a phenomenon commonly observed in count data, requires specialized techniques for robust analysis. This article provides an overview of count data and count models, explores zero inflation, introduces Likelihood Ratio Tests, and explains how the Vuong Test can be used as a model selection criteria. Furthermore, we created a Vuong Test implementation from scratch using the Python programming language. This implementation enhances the accessibility and applicability of the Vuong Test in real-world scenarios, providing a valuable contribution to the academic community, since Python didn’t have an implementation of this statistical test.
Prediction of Mismatch Repair Status in Endometrial Cancer from Histological Slide Images Using Various Deep Learning-Based Algorithms
Authors: Umemoto Mina , Mariya Tasuku , Nambu Yuta , Nagata Mai , Horimai Toshihiro , Sugita Shintaro , Kanaseki Takayuki , Takenaka Yuka , Shinkai Shota , Matsuura Motoki , Iwasaki Masahiro , Hirohashi Yoshihiko , Hasegawa Tadashi , Torigoe Toshihiko , Fujino Yuichi , Saito Tsuyoshi
Published: March 2024

The application of deep learning algorithms to predict the molecular profiles of various cancers from digital images of hematoxylin and eosin (H&E)-stained slides has been reported in recent years, mainly in gastric and colon cancers. In this study, we investigated the potential use of H&E-stained endometrial cancer slide images to predict the associated mismatch repair (MMR) status. H&E-stained slide images were collected from 127 cases of the primary lesion of endometrial cancer. After digitization using a Nanozoomer virtual slide scanner (Hamamatsu Photonics), we segmented the scanned images into 5,397 tiles of 512 × 512 pixels. The MMR proteins (PMS2, MSH6) were immunohistochemically stained, classified into MMR proficient/deficient, and annotated for each case and tile. We trained several neural networks, including convolutional and attention-based networks, using tiles annotated with the MMR status. Among the tested networks, ResNet50 exhibited the highest area under the receiver operating characteristic curve (AUROC) of 0.91 for predicting the MMR status. The constructed prediction algorithm may be applicable to other molecular profiles and useful for pre-screening before implementing other, more costly genetic profiling tests.
Ternary Holey Carbon nanohorns/KCl/PVP Nanohybrid As Sensing Film For Resistive Humidity Sensor
Authors: Serban Bogdan-Catalin , Buiu Octavian , Bumbac Marius , Dumbravescu Nicolae , Pachiu Cristina , Brezeanu Mihai , Craciun Gabriel , Nicolescu Cristina Mihaela , Diaconescu Vlad , Cobianu Cornel
Published: March 2024

We report the relative humidity (R.H.) sensing response of a resistive sensor, employing sensing layers based on a ternary nanohybrid comprising holey carbon nanohorns (CNHox), potassium chloride (KCl), and polyvinylpyrrolidone (PVP) at mass ratios 7/1/2, 6.5/1.5/2, and 6/2/2 (w/w/w/w). The sensing structure comprises a silicon substrate, a SiO2 layer, and interdigitated transducer (IDT) electrodes. The sensing film is deposited on the sensing structure via the drop-casting method. The sensing layers' morphology and composition are investigated through Scanning Electron Microscopy (S.E.M.) and RAMAN spectroscopy. The ternary hybrid-based thin film resistance increases when the sensors are exposed to R.H., ranging from 0% to 100%. The manufactured devices show a room temperature response comparable to a commercial capacitive R.H. sensor and are characterized by excellent linearity, rapid response time, and good sensitivity. The presented sensors exhibit superior performance in terms of sensitivity compared to other similarly manufactured and tested sensors that employ a CNHox-based sensing layer. We explain the sensing role of each constituent of the ternary hybrid nanocomposites based on their chemical and physical properties, electronic properties, and affinity for water molecules. Different alternative sensing mechanisms are considered and discussed, such as the decreasing number of holes in the holey CNHox at the interaction with water molecules, proton conduction, and PVP swelling.
Eco-Anxiety and Trust in Science in Spain: Two Paths to Connect Climate Change Perceptions and the General Willingness for Environmental Behavior
Authors: Vecina María Luisa , Alonso-Ferres María , López-García Laura , Díaz-Silveira Cintia
Published: March 2024

This article aims to understand better the mechanisms that connect climate change perceptions and general willingness to engage in environmental behavior in a sample of Spanish participants. To do this, we first developed and validated the General Willingness for Environmental Behavior Scale (GWEBS), which includes the classical approach of voluntarily doing new actions but also actions implying not doing things (decreasing) and actions forced by social constraints. Participants were n = 403. The exploratory and confirmatory factor analysis showed a good fit for the one-factor structure, which had adequate validity based on their relationship with other variables. In second place, the study found that eco-anxiety fully mediated the relationship between climate change perceptions and the GWEBS, making it a crucial variable to mobilize the intention to act following the perception. However, trust in science partially mediated the relationship between climate change perceptions and the GWEBS, suggesting that climate change perception and trust in science are essential. This study may provide a clear direction for future research and contributes to our understanding of the psychological mechanisms that drive pro-environmental behavior.
Multifractal Dynamics and Complexity Transformation in the Tanker Freight Market
Authors: Chen Feier , Liang Xiaofeng
Published: March 2024

This research investigates the complex transformation of the Baltic Clean and Dirty Tankers markets from 1998 to 2023. Our study quantifies the market multifractality in two distinct periods, from 1998 to 2010 and 2010 to 2023. We compare multifractal measures of the original, surrogated, and shuffled data, which indicate high multifractality and a complex market structure influenced by temporal organization and inherent volatility. Shuffled data analysis emphasizes the critical role of temporal sequences within market behaviour. Additionally, the study delves into external factors such as regulatory changes, economic disturbances, technological innovation, and environmental concerns contributing to market complexity. A distinct shift in multifractal values between the two periods suggests an evolution from crisis-induced complexities to a market influenced by diversified and modern dynamics. Our findings offer a concise understanding of the multifractal nature of the tanker markets and how global crises can impact the markets, emphasizing the importance of considering systemic risks in freight market analysis.
In-Situ Improvement of Sediment Microenvironment by Nitrate in Tailwater of Wastewater Treatment Plants Combined with Aerobic Denitrifying Bacteria under Low-Do Regulation
Authors: Chen Junyi , Zhang Chao , Liu Yun , Tian Jie , Guo Jianbo
Published: March 2024

Preventing the rebound of black and odorous water bodies is critical for improving the ecological environment of water bodies. This study investigated the effect and mechanism of in-situ improvement of sediment microenvironment by nitrate in tailwater of wastewater treatment plants combined with aerobic denitrifying bacteria under low-DO regulation (TailN+CFM+LDO). On the 60th day of remediation, the dissolved oxygen and oxidation-reduction potential in the overlying water increased to 5.6 mg/L and 300 mV, respectively, the acid volatile sulfide in the sediment decreased by 70.4%, and the organic matter in the sediment was reduced by 62.7%, in which the HFOM was degraded from 105 g/kg to 56 g/kg, and the potential risk of water reverting to black and odorous conditions significantly decreased. Amplicon sequencing analysis revealed that the relative abundance of electroactive bacteria Thiobacillus and Pseudomonas with denitrification capacity was found to be significantly higher in the TailN+CFM+LDO group than in the other remediation groups. Functional prediction of 16S sequencing results indicated that both the quantity and activity of critical microbial enzymes involved in nitrification and denitrification processes could enhance in the TailN+CFM+LDO group. These results improved our understanding of the improvement of the sediment microenvironment and could thus facilitate its application.
Redox Regulation of LAT Enhances T Cell-Mediated Inflammation
Authors: James Jaime , Coelho Ana , Lahore Gonzalo Fernandez , Marquina Hernandez Clara , Forster Florian , Malissen Bernard , Holmdahl Rikard
Published: March 2024

The positional cloning of single nucleotide polymorphisms (SNPs) of the neutrophil cytosolic factor 1 (Ncf1) gene, advocating that a low oxidative burst drives autoimmune disease, demands an understanding of the underlying molecular causes. A cellular target could be T cells, which have been shown to be regulated by reactive oxygen species (ROS). However, the pathways by which ROS mediate T cell signaling remain unclear. The adaptor molecule linker for activation of T cells (LAT) is essential for coupling T cell receptor-mediated antigen recognition to downstream responses, and it contains several cysteine residues that have previously been suggested to be involved in redox regulation. To address the possibility that ROS regulate T cell-dependent inflammation through LAT, we established a mouse strain with cysteine-to-serine mutations at positions 120 and 172 (LATSS). We found that redox regulation of LAT through C120 and C172 mediate its localization and phosphorylation. LATSS mice had reduced numbers of double-positive thymocytes and naïve peripheral T cells. Importantly, redox insensitivity of LAT enhanced T cell-dependent autoimmune inflammation in collagen-induced arthritis (CIA), a mouse model of rheumatoid arthritis (RA). This effect was reversed on an NCF1-mutated (NCF1m1j), ROS-deficient, background. Overall, our data shows that LAT is redox-regulated, acts to repress T cell activation, and is targeted by ROS induced by NCF1 in antigen-presenting cells (APCs).
Delineating the ultra-low misorientation between the dislocation cellular structures
in additively manufactured 316L stainless steel
Authors: SUN FEI , Adachi Yoshitaka , Sato Kazuhisa , Ishimoto Takuya , Nakano Takayoshi , Koizumi Yuichiro
Published: March 2024

Sub-micro dislocation cellular structures formed during rapid solidification break the strength-ductility trade-off in laser powder bed fusion (LPBF)-processed 316L stainless steel through high-density dislocations and segregated elements or precipitates at the cellular boundaries. The high-density dislocation entangled at the cellular boundary accommodates solidification strains among the cellular structures and cooling stresses through elastoplastic deformation. Columnar grains with cellular structures typically form along the direction of thermal flux. However, the ultra-low misorientations between the adjacent cellular structures and their interactions with the cellular boundary formation remain unclear. In this study, we revealed the ultra-low misorientations between the cellular structures in LPBF-processed 316L stainless steel using conventional electron backscatter diffraction (EBSD), transmission Kikuchi diffraction (TKD), and transmission electron microscopy (TEM). The conventional EBSD and TKD analysis results could provide the misorientation angles smaller than 2° while the resolution mainly depends on the specimen quality and scanning step size, and so on. TEM technique with higher spatial resolution provides accurate information between adjacent dislocation cells with misorientation angles smaller than 1°. This study presents that TEM method is the better and more precise analysis method of the misorientation measurement of the cellular structures and provides insights into measuring the small misorientation angles between adjacent dislocation cells and nanograins in nanostructured-metals and alloys with ultrafine-grained microstructures.
Investigation of the Effectiveness of Metformin and Various Antibiotic Combinations against Pseudomonas aeruginosa Isolates
Authors: Çeylan Kaan , Zer Yasemin , Özen Gülsüm Kaya , Karabulut Esra Kırkgöz
Published: March 2024

Pseudomonas aeruginosa infections are the focus of new treatment alternatives due to their frequent development of resistance to antibiotics and formation of biofilms. Recently, emphasis has been placed on combinations of antibiotics with drugs used for different indications. In this study the combined effects of metformin with imipenem, ceftazidime, cefepime, ciprofloxacin and levofloxacin has been investigated. 50 P. aeruginosa isolates isolated from patients with cystic fibrosis come to Gaziantep University Microbiology Laboratory were included in the study. The susceptibilities of the isolates to antibiotics were investigated by the liquid microdilution method and the combined effect of metformin and antibiotics by the chequerboard synergy test. In our study, as a result of the chequerboard synergy test; synergy between ceftazidime and metformin 6%, partial synergistic 22% isolates; while no synergistic effect was detected between cefepime and metformin in any isolate, partially synergy 46%; synergy between imipenem and metformin 4%, partial synergy 10%; synergy between ciprofloxacin and metformin 6%, partial synergy 6%, antagonist effect 2%; synergy was detected between levofloxacin and metformin 2% and a partial synergy was detected 12%. This study shows that metformin could be a potential antibiotic in its current form or in different chemical forms to be produced synthetically.
Experimental Investigation of Thermoacoustics and High Frequency Combustion Dynamics with Band Stop Characteristics in a Pressurized Combustor
Authors: Kapucu Mehmet , KOK Jim B.W. , Pozarlik Artur K.
Published: March 2024

In combustor systems, thermoacoustic instabilities may occur and must be avoided for reliable op-eration. An acoustic network model can be used to predict the eigenfrequencies of the instabilities and the growth rate by incorporating the combustion dynamics with a Flame Transfer Function (FTF). The FTF defines the interconnection between burner aerodynamics and the rate of combus-tion. In the current study, the method to measure the FTF in a pressurized combustor is explored. A siren unit, mounted in the fuel line, induced a fuel flow excitation of variable amplitude and high maximum frequency. This was done here for pressurized conditions at 1.5 bar and 3 bar and at thermal power of 125 kW and 250 kW. In addition to the experimental investigation, a 1-D acoustic network model approach is used. In the model, thermo viscous damping effects and reflection coefficients are incorporated. The model results compare well with experimental data, indicating the proposed method to determine the FTF is reliable. In the approach, a combination of a FTF with a band stop approach and a network modeling approach was applied. The method provides a good match between experimentally observed behavior and analytical approach and can be used for instability analysis.
MOLECULAR DETECTION PROTOCOL OF SARS-COV-2 THROUGH SELF-COLLECTED SALIVA SPECIMENS VERSUS NASOPHARYNGEAL SWABS
Authors: GHIDOUCHE Abderrezak , HALLOUCHE Sarah , AIT-ALI Djida , BOUDRAHEM-HANNOU Lila , NOURI Hamid , TLIBA Souhil , BITAM Idir , AMIROUCHE Adel
Published: March 2024

Background : Various detection methods, based on specific nucleotide sequences of SARS-CoV-2, were rapidly developed and used as emergency laboratory applications. The most common diagnostic method for detecting SARS-CoV-2 infection is real-time quantitative reverse transcriptase-polymerase chain reaction (RT-qPCR). Aims: Here, we carried out to assess the sensitivity and specificity of using saliva self-collected from adult and pediatric patients, as a biological sample for RT-PCR diagnosis. Methods: We compared the sensitivity and specificity of RT-qPCR from 85 samples of adult and pediatric patient, including nasopharyngeal swabs (NPS) and saliva. Results: Our RT-qPCR results provide that saliva samples showed the highest sensitivity followed by a nasopharyngeal swab for symptomatic as well as for asymptomatic adult patients. On the other hand, samples from symptomatic patients showed a higher sensitivity as compared to asymptomatic patients, while a cycle threshold (Ct) value exhibited a higher sensitivity as compared to higher Ct value. Together, including symptomatic and asymptomatic subjects, the overall agreement between the saliva sample and the nasopharyngeal is about 84%. Conclusion: The sensitivity of saliva samples remains acceptable; it may still be a viable option in locations where laboratory facilities are lacking for diagnostic purposes in the early phase of the disease.
GEOTECNOLOGIAS NA PRODUÇÃO DE RECURSOS PARA A EDUCAÇÃO FUNDAMENTAL
Authors: Rios de Carvalho Ana Paula , Chaves Joselisa Maria
Published: March 2024

O ensino de Geografia aliado ao uso de Geotecnologias pode levar o aluno a construir sua ideia de mundo mais estruturada, pois permite analisar a construção do espaço em diferentes escalas. Este artigo propõe discutir a difusão das Geotecnologias na Educação Básica por meio de oficinas com professor buscando desenvolver uma política pública de educação que contemple a formação continuada e o ensino de Geografia contextualizado com a realidade escolar. Os procedimentos metodológicos envolveram elaboração de material teórico e material prático sobre Geotecnologias e ensino contextualizado, realização de oficinas com professores para discussão dos materiais e aplicação em sala de aula. O estudo aponta contribuições que as Geotecnologias, por meio de cursos de atualização e elaboração de recursos didáticos, podem oferecer ao ensino de Geografia e a importância de proporcionar situações de aprendizagem que valorizam o espaço vivido dos estudantes. Os professores que aplicaram o material didático em sala de aula afirmaram que os alunos mostraram curiosidade e interesse em conhecer melhor as características do espaço geográfico do município e avaliaram como excelente a contribuição do material para contextualização do ensino com a realidade local.
Impact of Different Fracture Fluid and Stress Shadow on Productivity of the Multi-Stage Fractured Marcellus Shale Horizontal Wells
Authors: El sgher Mohammed , Aminian Kashy , Matey-Korley Vida , Ameri Samuel
Published: March 2024

This study investigates the effect of fluid type and stress shadow on proppant transport and the productivity of a multi-stage fractured Marcellus Shale horizontal well. Additionally, the relation between stress shadow and effective stress is studies to optimize fracture effectiveness. This study’s findings can be compared with similar study performed on a different Marcellus shale well. Furthermore, the extent to which various fracture properties contribute to production is evaluated. The available core plugs measurements, well logs, and the image logs were analyzed to determine the shale petrophysical and geomechanical properties including natural fracture (fissure) distribution to develop a model for Bogges-5H well. The available laboratory measurements and published data were analyzed to determine the gas adsorption characteristics and the shale compressibility. The impact of the shale compressibility was then incorporated in the model by developing multipliers for different compressibility components, i.e., fissure, matrix, and hydraulic fracture as function of net stress. A hydraulic fracture model was then coupled with the reservoir model. The combined model was employed to investigate the impact of fluid type, stress shadow, and stage spacing on proppant transport and the gas production.

The model’s credibility was confirmed by a close match between the actual and predicted production. The fracture heights induced by all the fluids remained within the pay zone and the entire fracture height contributed to the production. The High Viscosity Friction Reducer (HVFR) resulted in relatively larger fracture volume (increased fracture height) as compared to the Slickwater leading to improved productivity. The crosslinked gels also improved the productivity but were found to be inferior to HVFR. Stress shadow was found to influence the proppant transport and to impact the hydraulic fracture properties and gas production adversely. The adverse impact of the stress shadow on the production is more pronounced during early production due to higher production rates. The findings in this study can be used for fracture treatment design in the Marcellus shale by optimum fluid selection and the stage spacing to reduce the impact of the stress shadow.
Influence of adiabatic gravitational compression of atmospheric mass on the temperature of the troposphere
Authors: Michel THIZON
Published: March 2024

The temperature that the Earth's surface would have without the greenhouse effect, with an atmosphere completely transparent to infrared radiation, or even without an atmosphere at all, is generally estimated at -18°C. The greenhouse effect is estimated to induce a warming of 33°C to justify the surface temperature of +15°C. To explain this discrepancy, we examine, with the ideal gas law, to which the Earth's atmosphere obeys its normal conditions of pressure and temperature, the role that the adiabatic compression of the atmospheric mass subjected to gravity can play. The dimensional analysis of the ideal gas law demonstrates that compression of the atmosphere produces energy, which can be calculated in Joules. The temperature of the atmosphere near the Earth's surface is influenced by both its invariable atmospheric mass, solar irradiation and the greenhouse effect. This calls into question the commonly established Earth's Energy Budgets which consider almost exclusively radiative effects, and which deduce a Back Radiation attributed to the greenhouse effect which is abnormally high.
Amplification sensing manipulated by a sumanene-based supramolecular polymer as a dynamic allosteric effector
Authors: Fukuhara Gaku , Mizuno Hiroaki , Nakazawa Hironobu , Miyagawa Akihisa , Yakiyama Yumi , Sakurai Hidehiro
Published: March 2024

The synthesis of signal-amplifying chemosensors induced by various triggers is a major challenge for multidisciplinary sciences. In this study, a signal-amplification system that was flexibly manipulated by a dynamic allosteric effector (trigger) was developed. Herein, the focus was on using the behavior of supramolecular polymerization to control the degree of polymerization by changing the concentration of a functional monomer (seed). It was assumed that this control was facilitated by a gradually changing/dynamic allosteric effector. A curved-π buckybowl sumanene and a sumanene-based chemosensor (SC) were employed as the seed/allosteric effector and the molecular binder, respectively. The hetero-supramolecular polymer, (SC•(sumanene)n), facilitated the manipulation of the degree of signal-amplification; this was accomplished by changing the sumanene seed concentration, which resulted in up to a 62.5-fold amplification of a steroid. The current results and the concept proposed herein provide an alternate method to conventional chemosensors and signal-amplification systems.
Glyphosate contamination in European rivers not from herbicide application?
Authors: Huhn Carolin , Schwientek Marc , Rügner Hermann , Haderlein Stefan , Schulz Wolfgang , Wimmer Benedikt , Engelbart Lisa , Bieger Sarah
Published: March 2024

The most widely used herbicide glyphosate contaminates surface waters around the globe. Being toxic to aquatic organisms and a possible carcinogenic, mitigation strategies attempt to reduce river contamination, but their impact is not evaluated. Investigating long-term time series, we discovered that – in contrast to the USA – glyphosate river water concentration patterns in Europe contradict a dominant input from herbicide application. Our large meta-analysis clearly shows that for decades, the main source of glyphosate has been municipal wastewater, visible in the close correlation to concentration patterns of, e.g., pharmaceuticals, rather high and constant loads all over the year and failure of mitigation strategies. We suspect that glyphosate enters European rivers as a transformation product of aminopolyphosphonates, which are used in European but not U.S. detergents.
Increased Neutrophil H2O2 Production and Enhanced Pulmonary Clearance of Klebsiella pneumoniae in G6PD A- Mice
Authors: Zuchelkowski Benjamin E , Peñaloza Hernán F , Xiong Zeyu , Wang Ling , Cifuentes-Pagano Eugenia , Rochon Elizabeth , Yang Minying , Gingras Sebastien , Gladwin Mark T , Lee Janet S
Published: March 2024

The X-linked A- variant (rs1050828, Val68Met) in G6PDX accounts for glucose-6-phosphate (G6PD) deficiency in approximately 11% of African American males. This common, hypomorphic variant may impact pulmonary host defense and phagocyte function during pneumonia by altering levels of reactive oxygen species produced by host leukocytes. We used CRISPR-Cas9 technology to generate novel mouse strain with “humanized” G6PD A- variant containing non-synonymous Val68Met single nucleotide polymorphism. Male hemizygous or littermate wild-type (WT) controls were inoculated intratracheally with K. pneumoniae (KP2 serotype, ATCC 43816 strain,103 CFU inoculum). We examined leukocyte recruitment, organ bacterial burden, bone marrow neutrophil and macrophage (BMDM) phagocytic capacity, and hydrogen peroxide (H2O2) production. Unexpectedly, G6PD-deficient mice showed decreased lung bacterial burden (p=0.05) compared to controls 24-h post-infection. Extrapulmonary dissemination and bacteremia were significantly reduced in G6PD-deficient mice 48-h post-infection. Bronchoalveolar lavage fluid (BALF) IL-10 levels were elevated in G6PD-deficient mice (p=0.03) compared to controls at 24-h but were lower at 48-h (p=0.03). G6PD A- BMDMs show mildly decreased in vitro phagocytosis of pHrodo-labeled KP2 (p=0.03). Baseline, but not stimulated, H2O2 production by G6PD A- neutrophils was greater compared to WT neutrophils. G6PD A- variant demonstrate higher basal neutrophil H2O2 production and are protected against acute Klebsiella intrapulmonary infection.
Predicting the variability of thermal runaway behavior of Li-ion cells with little to no calorimetry data
Authors: Finegan Donal , Masalkovaite Karina , Gasper Paul
Published: March 2024

Accurate measurement of the variability of thermal runaway behavior of lithium-ion cells is critical for designing safe battery systems. However, experimentally determining such variability is challenging, expensive, and time-consuming. Here, we utilize a transfer learning approach to accurately estimate the variability of heat output during thermal runaway using only ejected mass measurements and cell metadata, leveraging 139 calorimetry measurements on commercial lithium-ion cells available from the open-access Battery Failure Databank. We show that the distribution of heat output, including outliers, can be predicted accurately and with high confidence for new cell types using just 0 to 5 calorimetry measurements by leveraging behaviors learned from the Battery Failure Databank. Fractional heat ejection from the positive vent, cell body, and negative vent are also accurately predicted. We demonstrate that by using low cost and fast measurements, we can predict the variability in thermal behaviors of cells, thus accelerating critical safety characterization efforts.
Synergistic oxidation and adsorption of As(III) in water using biochar-mediated Fe(II)/nano-CaO2 system
Authors: Lv Silu , Zuo Kaixia , Hu Mingyue , Xie Xuewen , Liao Min , Li Jie , Xie Yanhua
Published: March 2024

Due to its mobility and high toxicity, As(III) can easily migrate and accumulate through the food chain, endangering human health. The common treatment method for As(III) is a combination of oxidation and adsorption, in which the Fenton-like method exhibits a prominent removal performance. Based on our previous work, the Fe(II)/nano-CaO2/biochar Fenton-like system with excellent oxidizing and adsorption capabilities was used to remove As(III) from water. Compared to the common oxidation systems, the Fe(II)/nano-CaO2/RBC system showed an excellent As(III) removal through simultaneous oxidation and adsorption. The research findings demonstrated that under the cooperative effects of Fe(II) hydrolysis and RBC catalysis, As(III) in water could be efficiently removed in a broad initial 3.0–10.0 pH range, which solved the challenge of pH elevation that other metal peroxide systems encountered. In this system, most of the common co-existing cations and anions had no discernible impact on the As(III) elimination process, and some of the humic acid (HA) (< 60 mg L− 1) was mineralized simultaneously. Quenching and characterization experiments confirmed that •OH dominated the oxidation of As(III), and •OH production was boosted by the addition of RBC. The purification of oxidized As(V) from water can be achieved by binding it with Fe and Ca through the synthetic action of electrostatic adsorption, surface complexation, and co-precipitation. Overall, this work presents an alternative approach for effectively eliminating As(III) from water.
A Reversible Data Embedding Approach based on Inter-Channel Gradient Shifted MSB Predictor in Encrypted Images for Cloud Applications
Authors: Paul Selwyn , R Suchithra
Published: March 2024

The paper proposes an encrypted image-based reversible data embedding approach using an inter-channel gradient-shifted (IC-GS) MSB predictor for the application of cloud storage. In this approach, the data embedding was done on the cloud to store the encrypted images. Initially, the image was encrypted using permutation-based encryption by the user which is uploaded to the cloud. From the encrypted images, a primary channel and two secondary channels are estimated from which the gradient images are estimated. Using the histogram, the gradient images are estimated which is then shifted to perform embedding. Three different types of shifting approaches are proposed which include minimum value gradient shifting (MV-GS), threshold value gradient shifting (TV-GS), and maximum correlated gradient shifting (MC-GS). The gradient-shifted images are used to embed the data using the MSB predictor approach. The analysis of the algorithm was done using the standard color images obtained from the SIPI dataset and the evaluation was done with measures such as structural similarity index (SSI), peak signal-to-noise ratio, embedding rate, and entropy. The MC-GS gradient shifting results in an SSI, PSNR, and embedding rate of 0.1046, 8.13dB, and 2.832bpp respectively.
Computerized olfactronic identification of persons using comprehensive two-dimensional gas chromatography with mass spectrometry
Authors: Bouška Luděk , Pojmanová Ing. Petra , Urban Štěpán , Čechová Ing. Jana , Malá Ing. Ulrika , Kaminskyi Ing. Oleksii
Published: March 2024

This paper demonstrates the possibilities of the computer identification of individuals based on the digitized scent signatures using comprehensive two-dimensional gas chromatography with mass spectrometry (GCxGC-MS). This identification is performed by comparing an unknown digital scent sample (i.e., a chromatogram) with the digital scent signatures in the database.
The olfactronic (performed by computers) identification of persons will replace the olfactoric identification currently performed by trained police dogs. This olfactoric identification is considered to be only a subjective method and therefore it needs to be replaced by an objective olfactronic method. The results obtained in this study demonstrate the advantages of this objective olfactronic identification. In addition to this objectivity, the olfactronic identification method makes it possible to compare and store hundreds or even thousands of digital scent signatures in the database so that they do not change.
A higher recognition percentage of identification is achieved when applying two differently constructed signatures. The article shows that with this approach comparison algorithm can reach up to a 100-percent correct identification for unknown samples.
In this pilot study, 400 scent samples from 40 volunteers (20 women, 20 men) were analyzed by GCxGC-MS whereas ten scent samples were taken from each person.
Organophosphate Pesticide Residues Impact on Water Quality and Changes in Macroinvertebrate Community in an Afrotropical Stream Flowing Through Farmlands
Authors: Ikayaja Eunice O. , Arimoro Francis .O
Published: March 2024

River Chanchaga has experienced significant agricultural practices around its catchment, which involved indiscriminate use of pesticides. However, residents of the study area are not well oriented concerning the negative impact of pesticides on water quality and macroinvertebrates. In this study, the first report on the influence of organophosphate pesticide contamination on the abundance of the macroinvertebrate community was provided. Sampling for determination of organophosphate pesticide residues was carried out during the peak of the two seasons, while macroinvertebrates and physicochemical variables were observed for six months. We examined 11 organophosphate pesticide residues using Gas Chromatography coupled with Mass Spectrometry, 12 water quality variables, and 625 macroinvertebrate individuals. The concentration of recorded organophosphate pesticides residues ranged from 0.01–0.52 µg/L. From the Canonical Correspondence Analysis plot, Malathion, chlorine, and paraffin show a positive correlation with Unima sp., Hydrocanthus sp., Chironomus sp., and Potadoma sp. At station 3, depth shows a positive correlation with Biomphalaria sp. and Zyxomma sp., indicating poor water quality as most of these macroinvertebrates are indicators of water pollution. Diuron and carbofuran show a negative correlation with Lestes sp. and Pseudocloeon sp., and these are pollution-sensitive macroinvertebrates. The total mean concentration of organophosphate pesticide residues was above international drinking water standards set by the World Health Organization except for paraffin, chlorpyrifos, and diuron. In conclusion, the observations recorded from this research are useful in managing pesticide application around the river catchment.
RETRACTED: Ultrasound-Assisted Synthesis of Novel 4-Oxo-Chromen-Dihydropyridine Derivatives by a One-Pot Fusion and Multicomponent Reaction under Environmentally Friendly Conditions
Authors: Potnuru Raju , Mamidi Gopi , Lagudu Devi , Bankuru Jyothi , Saripalli Tirumala Santhoshkumar , Mahammad Jameel
Published: March 2024

The authors have requested that this preprint be removed from Research Square.
Genetic association of lipids and lipid-lowering drug target genes with sarcoidosis
Authors: Tan Wei , Liang Zicheng , Liu Yu , Tan Xiaoning , Tan Guangbo
Published: March 2024

Objective:
Todetermine the potential causal association between serum lipid levels and sarcoidosis, and to investigate the potential impact of lipid-lowering agents on sarcoidosis.
Methods:
Two-sample Mendelian randomization (TSMR) was used to investigate the association between lipid levels (including LDL-c, HDL-c, TG, and TC) and sarcoidosis risk. In addition, we conducted a comprehensive analysis of the relationship between lipid-lowering drugs and sarcoidosis, utilizing Mendelian randomization of drug targets (DMR).
Results:
According to the TSMR analysis, a positive correlation was observed between the serum LDL-c concentration and sarcoidosis incidence (n = 153 SNPs, OR = 1.232, 95% CI = 0.990 - 1.732; p = 0.031). Similarly, serum TG concentration was found to be positively associated with sarcoidosis (n = 52 SNPs, OR = 1.287, 95% CI = 1.024 - 1.617; p = 0.03). The DMR results demonstrated a positive correlation between PCSK9-mediated serum LDL-c levels and sarcoidosis (n = 35 SNPs, OR = 1.681, 95% CI = 1.220 - 2.315; p = 0.001). Similarly, serum TG levels mediated by LPL were positively associated with sarcoidosis (n = 28 SNPs, OR = 1.569, 95% CI = 1.223 - 2.012; p = 3.93E-04).
Conclusions:
This study suggested that elevated serum TG and LDL-c levels may increase the risk of sarcoidosis. The use of PCSK9 inhibitors and LPL-type lipid-lowering drugs is expected to increase the risk of sarcoidosis.
Study on two different dithiobenzoates effectiveness in bulk RAFT polymerization of β-myrcene.
Authors: Uriel Chacon-Argaez , Cristian Carrera-Figueiras , Gumersindo Miron-Lopez , González-Díaz María Ortencia , Avila-Ortega Alejandro
Published: March 2024

The study aimed to evaluate the impact of two chain transfer controllers, ethyl 2-(phenylcarbonothiolthio)-2-phenylacetate (EPPA) and 2-(4-methoxyphenylcarbonothiolthio) ethanoic acid (MPEA), from the dithioester family (dithiobenzoates), on the RAFT polymerization of β-myrcene. The initiators employed were azobisisobutyronitrile (AIBN) or dicumylperoxide (DCP), at 65°C and 90°C, respectively. The study analyzed the impact of the type of controller, temperature, and initiator/controller ratio on the living nature of β-myrcene polymerization. The results showed that with an increase in the initiator/controller ratio, the rate of polymerization increased, but the obtained molar masses decreased. The MPEA controller showed better performance in controlling the termination and chain transfer reactions, especially when AIBN was used as the initiator. A rise in polymerization temperature led to a loss in the control of polymerization, causing an increase in the degree of polydispersity due to the presence of transfer reactions. The most effective control in the RAFT polymerization of β-myrcene was achieved using MPEA as the controller and AIBN as the initiator, resulting in a poly(β-myrcene) with 87% 1,4-addition according to proton NMR analyses and a polydispersity of 1.27 by gel permeation chromatography (GPC). Finally, the study synthesized a poly(β-myrcene)-bpoly(styrene) block copolymer with low polydispersity (Ð1.1) by sequentially adding styrene to the previously synthesized MPEApoly(β-myrcene)-based RAFT macrocontroller.
A new species of giant Hybopeltoceras (Ammonitina) from the Lower Tithonian of the Monte Lacerone (Sabine Apennines, Central Italy) (Carlo Sarti)
Authors: sarti carlo , Cascella Antonio , Conti Christian , Cresta Stefano , Agostinelli Giorgio
Published: March 2024

The Upper Jurassic aspidoceratoid subgenus Hybonoticeras (Hybopeltoceras) Oloriz is very scarcely recorded, and distributed only in the Cordillera Betica (Spain), Southern Alps (Italy) and in the Central Apennines (Italy). From lower Hybonotum Zone rocks of the Upper Bugarone Formation, in Mount Lacerone (Rieti, Sabine Apennines, Italy) is described here the new species Hybonoticeras (Hybopeltoceras) olorizi, based on a giant macroconch holotype. The specimen is well preserved, that allow to add new data to the original Oloriz diagnosis of the genus and shows a unique morphology making the ammonite very easy to recognise. The new species shows a set of clearly recognisable phenotypical aspects strongly affected by the “Platform Effect” (sensu Oloriz). In the appendix I the study of calcareous nannoplankton confirm the biostratigraphic attribution. In the appendix II is proposed to integrate the "San Cataldo and Red Marble of Cottanello" Natural Monument with the Castiglione quarry, Castiglione Kimmeridgian and Tithonian ammonitiferous beds Geosites from which the described holotype.
The HANTS-fitted data in the vegetation growing season can improve RSEI accuracy in revealing the spatiotemporal patterns of ecological quality in Yuxi of China
Authors: Miao Wenna , Chen Yue , Kou Weili , Lai Hongyan , Sazal Ahmed , Wang Jie , Li Youliang , Hu Jiangjie
Published: March 2024

Yuxi, a region of active economic development in China's central Yunnan Plateau, is subject to the ecological pressures brought about by rapid urbanization. In order to provide a scientific rationale for making decisions about environmental management, a long-term and accurate methodology for appraising and evaluating the ecological condition is required. Firstly, this study used 30 m-resolution Landsat data to reconstruct four indices, including greenness, wetness, dryness, and heat, during the vegetation growth period in Yuxi from 2000 to 2020 by using the HANTS filtering method. Secondly, we computed the annual RSEI using reconstructed indices to assess ecological quality in Yuxi. Thirdly, through Sen + MK trend analysis, spatial auto-correlation analysis, and geographical detectors on year-by-year RSEI, the spatiotemporal pattern and determinants of Yuxi's ecological quality were revealed. The results showed that: (1) vegetation seasons obviously affect the accuracy of the RSEI, and the data of the vegetation growing season is suggested to construct the RSEI model; (2) HANTS can effectively optimize the ecological indices of constructing the RSEI model, making the missing data filling smoother and more continuous. The reconstructed RSEI and the original RSEI have an absolute difference ranging between − 0.15 and 0.15; (3) the comprehensive ecological quality of Yuxi is moderate according to the RSEI mean value (0.5413), and the ecological quality of mountainous areas is better than that of valleys and plains. Yuxi's ecological quality manifests a clear center-edge pattern. (4) Between 2000 and 2020, the ecological quality of Yuxi exhibited a fluctuation and slightly rising trend as a whole, and the alteration in land utilization patterns was the primary determinant of Yuxi’s ecological quality shift, especially forestry land and impervious surface. Based on Yuxi, a city on the Central Yunnan Plateau, this study can serve as a reference for scientific decision-making regarding sustainable development and ecological protection.