bluuebunny/crossref_metadata_2025_split huggingface dataset:
Atomistic-geometric simulations to investigate the mechanical stability of monocrystalline sI methane hydrates under pressure
Authors: Zhu Xiaodan , Guerra André , Servio Phillip , Rey Alejandro 
Published: February 2023

Abstract
Gas hydrate mechanical stability under pressure is critically important in energy supply, global warming, and carbon-neutral technologies. The stability of these polyhedral guest-host crystals under increasing pressure is affected by host cage type and face connectivity as well as guest gas occupancy. The geometry-imposed cage connectivity generates crystal lattices that include inclusion-matrix material composite structures. In this paper, we integrate Density Functional Theory simulations with a polyhedral-inspired composite material model that quantifies stability limits, failure modes, and the impact of the type of cage occupancy. DFT reveals the existence of two failure mechanisms under increasing pressure: (i) a multistep lattice breakdown under total occupancy and under only large cage occupancy and (ii) a single-step breakdown under zero occupancy as well as with only small cage occupancy. The DFT-composite model predicts optimal occupancy pathways to generate strength and critical occupancy pathways to promote decomposition.
Potential for high toxicity of polystyrene nanoplastics to the European Daphnia longispina
Authors: Machado Anderson Abel de Souza , Ghadernezhad Nesar , Wolinska Justyna 
Published: February 2023

Abstract
Background

Current regulatory discussions about microplastics are often questioned on the basis of a lack of data indicating high ecotoxic hazards of these particles within standard recognized definitions. Moreover, there is scientific debate on what metrics to report the micro-nanoplastics toxicity (i.e. mass or particle counts-based exposure). We present here the high potential sensitivity of three genotypically different clones of the European Daphnia longispina species complex exposed to non-functionalized polystyrene nanobeads of 50 nm and 100 nm in diameter according to adapted OECD 202 test protocol.

Results

EC50s 48h varied from 0.2 to 8.9 mg L− 1 (mean 2.49 mg L− 1) for 50 nm beads, and from 32.7 to 90.3 mg L− 1 (mean 59.39 mg L−1) for the 100 nm. EC10s 48h varied from 0.0007 to 7.5 mg L− 1 (mean 0.28 mg L− 1) for 50 nm beads, and from 25.5 to 69.1 mg L− 1 (mean 47.51 mg L− 1) for the 100 nm. Inter-clonal variability was about 10-fold. Therefore, several 1000s-fold variations in mass-based ecotoxicity for these polystyrene beads could be observed if particle size and Daphnia genotype are considered jointly.

Conclusions

Such ecotoxicity potential is comparable to highly toxic chemicals in global and EU-based regulatory classification and labelling. Ecotoxicity based on particle counts suggested convergence of EC50s, with effects generally observed around 1011 to1015 particles L− 1. The present results highlight the potential high hazard of these particles and the relevance of particle size and exposure metrics on hazard conclusion.
Gene co-expression network analysis identifies hub genes associated with different tolerance under calcium deficiency in two peanut cultivars
Authors: Li Lin , Tang Kang , Zhang Bowen , Zhang Wei , Zeng Ningbo , Zhang Hao , Liu Dengwang , Luo Zinan 
Published: February 2023

Abstract
Background
Peanut is an economically-important oilseed crop and needs a large amount of calcium for its normal growth and development. Calcium deficiency usually leads to embryo abortion and subsequent abnormal pod development. Different tolerance to calcium deficiency has been observed between different cultivars, especially between large and small-seed cultivars.
Results
In order to figure out different molecular mechanisms in defensive responses between different cultivars, we treated a large-seed (sensitive) and a small-seed (tolerant) cultivar with different calcium levels. The transcriptome analyses identified a total of 58 and 61 differentially expressed genes (DEGs) within small-seed and large-seed peanut groups, and these DEGs were entirely covered by gene modules in each respective group via weighted gene co-expression network analysis (WGCNA). KEGG enrichment analyses have shown that the blue module genes in the large-seed cultivar were mainly enriched in plant-pathogen attack, phenolic metabolism and MAPK signaling pathway, while the green module genes in the small-seed cultivar were enriched in lipid metabolism such as glycerolipid and glycerophospholipid metabolisms. A total of eight hub-DEGs were finally identified from two gene modules, suggesting that the large-seed cultivar concentrated more on plant defensive responses and antioxidant activities, while the small-seed cultivar mainly focused on maintaining membrane features to enable normal photosynthesis and signal transduction.
Conclusion
The identified hub genes might give a clue for future gene validation study as well as breeding efforts to improve peanut survivability under calcium deficiency.
Circulating neutrophil extracellular trap (NET)-forming ‘rogue’ neutrophil subset, immunotype [DEspR+CD11b+], mediate multi-organ failure in COVID-19 - an observational study
Authors: Herrera Victoria L. M. , Bosch Nicholas A. , Lok J. Judith , Nguyen Mai Q. , Lenae Kaitriona A. , deKay Joanne T. , Ryzhov Sergey V. , Seder David B. , Ruiz-Opazo Nelson , Walkey Allan J. 
Published: February 2023

Abstract
Background: Cumulative research show association of neutrophils and neutrophil extracellular traps (NETs) with poor outcomes in severe COVID-19. However, to date, no curative intent therapy has been identified to block neutrophil/NETs-mediated progression of multi-organ dysfunction. Because of emerging neutrophil heterogeneity, the study of subsets of circulating neutrophil-extracellular trap (NET)-forming neutrophils [NET+Ns] as mediators of multi-organ failure progression among patients with COVID-19 is critical to identification of therapeutic targets.
Methods: We conducted a prospective observational study of circulating levels of CD11b+[NET+N] immunotyped for dual endothelin-1/signal peptide receptor, (DEspR±) expression by quantitative immunofluorescence-cytology and causal mediation analysis. In 36 consented adults hospitalized with mod-severe COVID-19, May to September 2020, we measured acute multi-organ failure via SOFA-scores and respiratory failure via SaO2/FiO2 (SF)ratio at time points t1 (average 5.5 days from ICU/hospital admission) and t2 (the day before ICU-discharge or death), and ICU-free days at day28 (ICUFD). Circulating absolute neutrophil counts (ANC) and [NET+N] subset-specific counts were measured at t1. Spearman correlation and causal mediation analyses were conducted.
Results: Spearman correlation analyses showed correlations of t1-SOFA with t2-SOFA (rho rS=0.80) and ICUFD (rS=-0.76); circulating DEspR+[NET+Ns] with t1-SOFA (rS= 0.71), t2-SOFA (rS =0.62), and ICUFD (rS =-0.63), and ANC with t1-SOFA (rS=0.71), and t2-SOFA (rS=0.61).
Causal mediation analysis identified DEspR+[NET+Ns] as mediator of 44.1% [95% CI:16.5,110.6] of the causal path between t1-SOFA (exposure) and t2-SOFA (outcome), with 46.9% [15.8,124.6] eliminated when DEspR+[NET+Ns] were theoretically reduced to zero. Concordantly, DEspR+[NET+Ns] mediated 47.1% [22.0,72.3%] of the t1-SOFA to ICUFD causal path, with 51.1% [22.8,80.4%] eliminated if DEspR+[NET+Ns] were reduced to zero. In patients with t1-SOFA >1, the indirect effect of a hypothetical treatment eliminating DEspR+[NET+Ns] projected a reduction of t2-SOFA by 0.98 [0.29,2.06] points and ICUFD by 3.0 [0.85,7.09] days. In contrast, there was no significant mediation of SF-ratio through DEspR+[NET+Ns], and no significant mediation of SOFA-score through ANC.
Conclusions: Despite equivalent correlations, DEspR+[NET+Ns], but not ANC, mediated progression of multi-organ failure in acute COVID-19, and its hypothetical reduction is projected to improve ICUFD. These translational findings warrant further studies of DEspR+[NET+Ns] as potential patient-stratifier and actionable therapeutic target for multi-organ failure in COVID-19.
Social Interactions and Vaccine Hesitancy: Evidence from
a Full Population Study in Sweden
Authors: Klaesson Johan , Lobo Jose , Mellander Charlotta 
Published: February 2023

Abstract
We investigate individuals’ information milieu and their decision to get the COVID-19 vaccine. The decision to accept or refuse a vaccine is intensely personal and involves the processing of information about phenomena likely to be unfamiliar to most individuals. We thus expect an interplay between an individual’s education and skills level and the information processing of others with whom she can interact and whose decision she can probe and observe. Using individual-level data for adults in Sweden, we can identify the proportion of an individual’s neighborhood and workplace who are unvaccinated as indicators of possible peer effects. We find that individuals with low levels of educational attainment and occupational skills are more likely to be unvaccinated when exposed to other unvaccinated individuals. The peer effects in each of these information milieus further increase the likelihood of not getting vaccinated—with the two acting as information channels that amplify each other.
Incorporating Economic Methods into Cochrane Systematic Reviews: Case Studies in Brain Tumour Research
Authors: Kernohan Ashleigh , Robinson Tomos , Vale Luke 
Published: February 2023

Abstract
Background:
Cochrane systematic reviews have established methods for identifying and critically appraising effects evidence in health. In addition to evidence regarding the effects of interventions, the resource implications of such interventions can have a huge impact on decision makers ability to adopt and implement them. We present examples of the three approaches to include economic evidence in Cochrane reviews.
Methods:
The Cochrane Handbook suggest three different methods of integrating economic evidence into reviews: the Brief Economic Commentary (BEC), the Integrated Full Systematic Review of Economic Evaluations (IFSREE) and using an Economic Decision Model. Using examples from a suite of systematic reviews in brain tumour research, we utilised each method to address three different research questions. A BEC was utilised in a review that evaluates the long-term side effects of radiotherapy (with or without chemotherapy). An IFSREE was utilised in a review assessing different treatment strategies for newly diagnosed glioblastoma in the elderly. Finally, an economic model was included in a review assessing diagnostic test accuracy for tests of codeletion of chromosomal arms in people with glioma
Results:
The BEC mirrored the results of the main review and found a paucity of quality evidence with regard with regard to side effects of radiotherapy in those with glioma. The IFSREE identified a single economic evaluation regarding glioblastoma in the elderly, but this study had a number of methodological issues. The economic model identified a number of potentially cost-effective strategies for tests for codeletion of chromosomal arms 1p and 19q in people with glioma.
Conclusions:
There are strengths and limitations of each approach of integrating economic evidence in a Cochrane systematic review. The type of research question, resources available and study timeline should be considered which choosing which approach to use when integrating economic evidence.
Building capacity for estimating fire emissions from tropical peatlands; a worked example from Indonesia
Authors: Krisnawati Haruni , Budiharto Budiharto , Zamzani Franky , Adinugroho Wahyu C , Qirom Muhammad A. , Weston Christopher J. , Volkova Liubov 
Published: February 2023

Abstract
Tropical peatlands are globally significant in the terrestrial carbon cycle as they are comprised of a large forest carbon sink and a large peat carbon store – both of which can potentially be exchanged with the atmosphere on decadal timeframes. Greenhouse gas emissions from fire-disturbance and development of tropical peatlands over the last few decades, and the potential for ongoing emissions, highlights the need for policy to slow or halt emissions and to activate mechanisms to sequester carbon through restoration of degraded peatlands. The UN REDD + scheme provides a means for developing economies to receive payments for avoided deforestation and forest degradation, but the steps to achieve REDD + compliance are rigorous and the details required can be a barrier to activating benefits – especially for peatlands where repeated cycles of fire truncate forest recovery and create a range of recovery classes. Therefore, the knowledge of the parameters required for estimating peat fire emissions needs to be improved to better understand the carbon balance of tropical peatlands at different fire regime. In this study we use published activity data from the extensive 1997 fires in the peatlands of Indonesian Borneo to detail a transparent and accountable way to estimate and report emissions from tropical peatland fires. This example for estimating and reporting emissions is provided to assist REDD + economies to efficiently develop their capacity for improving emissions estimates from fire-impacted tropical peatlands.
Aqueous pulsed electrochemistry enables one-pot cascade synthesis by reductive hydrogenation and oxidation-formed Cu(II) Catalyzed C−N Coupling
Authors: He Meng , Wu Yongmeng , Li Rui , Wang Yuting , Liu Cuibo , Zhang Bin 
Published: February 2023

Abstract
Electrocatalytic C−N bond formation from inorganic nitrogen wastes is an emerging sustainable adoption to fabricate valuable organic amines but is limited in reaction scope. Integrating heterogeneous and homogeneous catalysis for one-pot reactions to construct C−N bonds is highly promising but remains a great challenge. Herein, we report an aqueous pulsed electrochemistry-mediated transformation of nitrite (NO2−) and arylboronic acids to arylamines with high yields. The overall process involves NO2− electroreduction to ammonia (NH3) over a Cu nanocoral cathode and subsequent coupling of NH3 with arylboronic acids catalyzed by in situ dissolved Cu(II) under a switched anodic potential. Cu(II) and the key Cu(II)-NH3 complex for C−N coupling are confirmed by combined in- and quasi-in-situ spectra. This pulsed protocol also promotes the migration of nucleophilic ArB(OH)3− and causes the consumption of OH− near the cathode surface, accelerating C−N formation and suppressing phenol byproduct. Cu(II) can be expediently recycled via facile electroplating. The wide substrate scope, ready synthesis of 15N-labeled arylamines, and methodological expansion to the Click reactions highlight the great promise.
Antioxidant system of garden cress sprouts for using in biomonitor of cadmium and lead contamination
Authors: Abdel-Aty Azza M. , Elsayed Alshaimaa M. , Gad Abdul Aziz M. , Barakat Amal Z. , Mohamed Saleh A. 
Published: February 2023

Abstract
Based on garden cress significantly used for phytoremediation, the antioxidant system included antioxidant-phenolic compounds and antioxidant-enzymes of 6-day-garden cress sprouts (GCS) were assessed as potential bio-indicators for cadmium (Cd) and lead (Pb) contamination. Total phenolic and flavonoid contents of GCS germinated under Cd and Pb treatments (25–150 mg kg− 1) gradually increased with increasing concentration of metals and peaked by 2.0, 2.6, and 2.5, 2.3 folds at 150 mg kg− 1, respectively. By using DPPH, ABTS, and PMC antioxidant assays, the total antioxidant activity of phenolic compounds of GCS increased 6.1, 13.0, and 5.8-fold for Cd and 5.9, 14.6, and 8.2-fold for Pb at 150 mg kg− 1, respectively. The antioxidant enzymes of GCS (POD, CAT, GR, and GST) were significantly activated in response to Cd and Pb stress, and two new electrophoretic POD bands were detected. GCS was absorbed 19.0% and 21.3% of Cd and Pb at 150 mg metal kg− 1, respectively. In conclusion, the approaches of the antioxidant defense system of GSC could potentially be used as bio-indicator for monitoring Cd and Pb contamination in a short time of germination process.
Human microbiome transfer in the built environment differs based on occupants, objects, and buildings
Authors: Hoisington Andrew J. , Stamper Christopher E. , Bates Katherine L. , Stanislawski Maggie A. , Flux Michael C. , Postolache Teodor T. , Lowry Christopher A. , Brenner Lisa A. 
Published: February 2023

Abstract

Compared to microbiomes on other skin sites, the microbiome of the human hand has been found to have greater variability across time. To increase understanding regarding the longitudinal transfer of the hand microbiome to objects in the built environment, and vice versa, twenty-two participants provided skin microbiome samples from their dominant hands, as well as from frequently and infrequently touched objects in their office environments. Additional longitudinal samples from home environments were obtained from a subset of 11 participants. We observed stability of the microbiomes of both the hand and built environments within the office and home settings; however, differences in the microbial communities were detected across the two built environments. Occupants’ frequency of touching an object correlated to that object having a higher relative abundance of human microbes, yet the percent of shared microbes was variable by participants. Finally, objects that were horizontal surfaces in the built environment had higher microbial diversity as compared to objects and the occupants’ hands. This study adds to the existing knowledge of microbiomes of the built environment, enables more detailed studies of indoor microbial transfer, and contributes to future models and building interventions to reduce negative outcomes and improve health and well-being.
Chemical identification of certain antifungal extracts from Epicoccum nigrum against phytopathogenic Fusarium solani
Authors: Ali Sally A. , Abdelmoaty Hazem S. , Ramadan Hend H. , Salman Yomna B. 
Published: February 2023

Abstract
Epicocum nigrum strain AUMC 15771 was isolated from E.milii leaves, as well as four endophytic fungi were isolated from E.hirta leaves which were collected from Helwan University garden. On the basis of antifungal activities of the five isolated endophytic fungi against phytopathogenic F.solani.
Epicocum nigrum achieved a strong inhibition percent (94%). Ethyl acetate extracts of the cultural filtrates were active against F. solanicompared to the control and other extracts (Dichlorometane, Chloroform:Methanol (2:1). Both Light microscopy and Scanning electron microscopy showed that higher concentrations of Ethyl acetate extract caused a change in hyphal aggregation and spore′s formation of F.solani. Furthermore, higher concentrations of Ethyl acetate extracts of E.nigrum had a slight phytotoxic effect on Faba been (Vicia Faba.L) germination and root length compared to lower Ethyl acetate extract concentrations. Identification of antifungal agents in Ethyl acetate extract using GC-MS analysis revealed the presence of 2, 2, 3, 3, 4, 4-Hexadeutero Octadecanal, 2, 2-Dideutero Octadecanal, and Isochiapin B as major components that could be have antifungal and antimicrobial substances. These results offer a viable and sustainable alternative to using E.nigrum extracts for controlling phytopathogenic F.solani.
Electronic and structural properties of functionalized Silica nanoparticles: DFT and SCC DFTB calculation
Authors: Houshmand Fatemeh , schofield jeremy , moafi zahra 
Published: February 2023

Abstract
Silica nanoparticles (SNP) are extremely promising tools in nanotechnology and nanomedicine. In this investigation, we aim at obtaining the optimized structures and evaluate the geometries of the ground state for (SiO2) n (n = 16,20) nanoclusters. The electronic properties computed by density functional theory (DFT) with GGA approximation and also SCC-DFTB with hybrid Slater-Koster files are investigated and the effect of functionalization on such properties is discussed. Solvolysis of these structures is examined and it is shown that the highest occupied and lowest unoccupied molecular orbital states shift to obviously higher energy levels which lead to more stable hydrogenated nanoclusters. The stability of nanoclusters rises by functionalization with amino and methylamine groups. Charge analysis of functionalized systems indicates the reactivity of nanoclusters. The results obtained in this paper are useful for chemical and biochemical applications of silica nanostructures.
WITHDRAWN: Biological variation of estimated glomerular filtrations rate in apparently healthy individuals within 24 h calculated using new CKD-EPI equations
Authors: Zhou ChaoQiong , Xie QianRong , Wang HuaLi , Wu Feng , He DaHai , Huang Ying , He Ying , Dai ShiRong , Chen Jie , Zhang Yan , Kong LiRui 
Published: February 2023

Abstract
Background
Glomerular filtrations rate (GFR) estimated based on serum creatinine (S-Crea) and/or serum cystatin C (S-Cys-C) levels is often used to assess renal function. The commonly used equations are the Modification of Diet in Renal Disease (MDRD) and Chronic Kidney Disease Epidemiology Collaboration (CKD-EPI), However, short-term studies of the corresponding GFR biological variation(BV) are scarce, and all have included race coefficients. In this study, We aimed to use the MDRD and without race coefficients of CKD-EPI new equations (CKD-EPICrea, CKD-EPICys-C, and CKD-EPICrea+Cys-C) to estimate the BV of eGFR within 24 h.
Methods
30 apparently healthy subjects blood samples were collected once at 4-h intervals for 24h, Measuring S-Crea and S-Cys-C, using MDRD and CKD-EPI new equations to estimated GFR(eGFR).
Results
Based on the MDRD, CKD-EPICrea, CKD-EPICys-C, and CKD-EPICrea+Cys-C equations, the within-subject CVI (95% confidence interval (CI)) of eGFR for the 30 apparently healthy subjects were 8.39%(7.50–9.51),3.90%(3.49–4.42),6.58%(5.88–7.46)and5.03%(4.50–5.71), respectively. Further, the corresponding individual index(II) values were 0.69, 0.48, 0.51, and 0.31, respectively,and the corresponding positive and negative reference change values (RCVpos/neg) were (29.30%,-22.66%), (12.69%,-11.26%), (20.97%,-17.33%), and (15.88%,-13.70%), respectively. Additionally, the RCVpos/neg values of the individual apparently healthy subjects were significantly different,indicating obvious individual characteristics.The largest corresponding individual RCVpos/neg values were (56.51%,-36.11%), (20.99%,-17.35%), (44.93%,-31.00%),and (28.83%, -22.38%), respectively, while the smallest values were (12.36%,-11.00%), (5.32%, -5.05%), (5.76%,-5.45%), and (5.01%,-4.77%),respectively.
Conclusions
The presence of BV has impact on the interpretation of GFR results, in turn affecting the CKD stage,so when using eGFRs based on MDRD and CKD-EPI equations,it is necessary to combine RCVpos/neg values before interpreting the results.