bluuebunny/crossref_metadata_2025_split huggingface dataset:
Application of various matrix methods for balancing chemical equation by using R programming language as a tool
Authors: Altintas Bahadır 
Published: September 2022

Abstract
Algebraic methods are very useful to solve system of linear equations and coefficients in unbalanced chemical reactions can be written as a system of linear equations. This makes us to use algebraic methods to solve this type of chemical problems. R programming language have implemented packages to solve this type of system of equations and, can be used to solve chemical balancing problem. In this article, we give examples for use of R for balancing chemical reactions easily and efficiently.
Exploring the translocation mechanism of a hydrophobic penetrating peptide
Authors: Muñoz-Gacitúa Diego , Guzman Fanny , Weiss-Lopez Boris 
Published: September 2022

Abstract
Crossing the cellular membrane is one of the main barriers during drug discovery;
many potential drugs are rejected for their inability to integrate into the intracell fluid.
Although many solutions have been proposed to overcome this barrier, arguably the
most promising solution is the use of cell-penetrating peptides. These are short peptides
that can internalize into the cell while carrying a cargo. Until few years ago, most of
the development was focused on cationic penetrating peptides which enter the cell via
endocytosis. This mechanism has the unfortunate consequence of leaving the cargo
entrapped inside the endocyte. However, hydrophobic penetrating peptides present
themselves as a solution to this problem since they can translocate the membrane
passively and directly. Recently, an array of hydrophobic penetrating peptides was
discovered via high throughput screening which proved to be able to cross the membrane
passively, and although these peptides proved to be effective at penetrating the cell, the
underlying mechanism of this process remains unsolved. In this study, we developed a
method to find the equilibrium structure of a hydrophobic penetrating peptide in the
transmembrane domain by selectively deuterium-labeling amino acids in the peptidic
chain, and employing the results of 2H-NMR spectroscopy to find a molecular dynamics
equilibrium simulation of the peptide, that reproduces the experimental results, and
therefore the orientation and dynamics of the peptide in the membrane. We employed
this equilibrium structure to simulate the entire translocation mechanism and found
that after the peptide reaches its equilibrium structure, it must undergo a two-step
mechanism in order to completely translocate the membrane, each step involving the
flip-flop of each arginine residue in the peptide. This leads us to conclude that the
RLLR motif is essential for the translocating activity of the peptide.
Enhancement of superconducting properties in the La–Ce–H system at moderate pressures
Authors: Chen Wuhao , Huang Xiaoli , Semenok Dmitrii , Chen Su , Zhou Di , Zhang Kexin , Oganov Artem , Cui Tian 
Published: September 2022

Abstract
Compressed polyhydrides have been regarded as an important platform for exploring high-temperature superconductors. The disordered states with high entropy could possess better superconducting properties than conventional periodic structures. Here, we have discovered a new high entropy superconducting La–Ce polyhydride (initial ratio La: Ce = 2.5–3.5:1), which is stable under low pressures with the giant enhancement of superconducting properties compared with the binary La-H and Ce-H system. Its superconductivity at 176 K was strikingly preserved to about 100 GPa, and the extrapolated upper critical field Hc2(0) reached 235 T, both of which are the record values among the synthesized polyhydrides at 100 GPa. We also performed the contrast experiments on binary lanthanum hydride that show a much lower Tc (up to 100 K) at the same pressure range. The experimental results and theoretical calculation indicate the disordering state of the La-Ce-H system with high configurational entropy. The aroused configurational entropy shifts the La-Ce-H system towards a dirty limit that not only enhanced the stability but also improved the superconducting properties by softening the phonon frequency (ω), shorting the electron mean free path (ℓ), and increasing the electron-phonon coupling parameter (λe−p). These results show how better superconductors can be engineered in this new class of hydrides.
Copper-promoted hypercontraction of rat aortic rings and its mitigation by natural molecules
Authors: Afrin Farah , Basir Seemi Farhat , Khan Luqman A. 
Published: September 2022

Abstract
Previous studies on copper (Cu) toxicity suggest a causal relationship between Cu overdose and abnormal vascular tone, hypertension, and cardiovascular abnormalities. However, the direct effect of free Cu in aortic smooth muscle contraction has been largely unexamined. In this study direct effect of Cu (II) on isolated rat aortic rings in the organ bath system is investigated. The contribution of different contractile factors in Cu (II)-mediated hypercontraction was examined by employing inhibitors of respective factors in aortic rings. Results obtained suggest that the exposure to 6µM Cu (II) causes a significant increase of 42% to phenylephrine (PE)- stimulated contractile magnitude in endothelium-intact aortic rings. Major contributors of Cu (II)-mediated hypercontraction in aortic rings are observed to be ROS generation and calcium influx via voltage-gated calcium channels. Cu (II)-mediated hypercontraction does not appear to involve COX-mediated pathways. Reported natural smooth muscle relaxants, linalool, carvone, eugenol, and thymol are investigated as mitigators of Cu (II)-mediated hypercontraction. Linalool and carvone are found to mitigate elevated aortic contraction in presence of Cu (II) whereas eugenol and thymol were unable to effectively mitigate the contractile effect of Cu (II).
Embryo fragmentation – Is it really a detrimental factor?
Authors: Lahav-Baratz Shirly , Blais Idit , Koifman Mara , Dirnfeld Martha , Oron Galia 
Published: September 2022

Abstract
Purpose: To learn what is the implantation potential of fragmented embryos that underwent morphokinetic evaluation in a time-lapse incubator.
Methods: A retrospective study analyzing 4,210 Day 5 embryos incubated in a time-lapse incubator, between 2013 and 2019. Fragmentation was measured by using the software tools. Embryos selected using the general model and re-examined by our in-house model. Embryos with more than 5% fragmentation (379 embryos) were included in the study.
Embryo fragmentation percentage was documented from the first cell division (start fragmentation) to its maximal percentage (final fragmentation), and the ratio between them (fragmentation worsening). Data was analyzed with relation to embryo development, morphokinetics, embryos transfer or freezing, clinical pregnancy and live birth rates.
Results: Embryo fragmentation and morphokinetics were found to be independent variables for clinical pregnancy achievements. A higher fragmentation worsening was noted among discarded embryos compared to transferred or frozen embryos (p<0.0001). Advanced maternal age had a significant negative effect on fragmentation (p<0.001). Missed abortion rates were similar in fragmented embryos that implanted compared with the overall population. Live birth rates were comparable among embryos with different severity of fragmentation.
Conclusion: Our study shows that fragmented embryos have a potential to implant and therefore should be selected for transfer. Laboratories which do not use time-lapse incubators for embryo selection, should consider transferring fragmented embryos, since they have an acceptable chance for live birth. Embryo evaluation for fragmentation and the calculation of fragmentation worsening may enhance our ability to predict embryo development and lead to decreased embryo wastage.
Bactericidal effect of bacteria isolated from the marine sponges Hymeniacidon perlevis and Halichondria panicea against carbapenem-resistant Acinetobacter baumannii
Authors: Jimenez Ana Rodriguez , Breine Anke , Whiteway Clemence , Dechamps Etienne , George Isabelle , Henst Charles Van der 
Published: September 2022

Abstract
Aims
In this study, we evaluate the antimicrobial activity of bacteria isolated from marine sponges Hymeniacidon perlevis and Halichondria panicea against clinically relevant carbapenem-resistant Acinetobacter baumannii (CRAb) isolates.
Methods and results
We observe the inhibitory activity of 18 (out of 114) sponge-isolated bacterial strains using medium throughput solid agar overlay assays. These strains belong to the genera Lactococcus, Pseudomonas and Vagococcus. In addition, this antimicrobial activity is validated through a liquid co-cultivation challenge using an inhibitory strain of each genus.
Conclusions
We show the inhibitory effect of the sponge-isolated strains against clinically relevant, modern CRAb strains and characterize this antimicrobial activity as bactericidal.
Significance and impact of the study
A. baumannii is one of the most problematic nosocomial ESKAPE pathogens that imposes a global threat to human health, because of its increasing resistance to last-resort antibiotics. The World Health Organization has emphasized that new alternative treatments against CRAb strains are urgently needed. Our results show promising opportunities for the isolation of potentially new bactericidal compounds from sponge-isolated bacteria of the genera Lactococcus, Pseudomonas and
Vagococcus to fight modern CRAb isolates and other problematic bacterial pathogens.
Dosage balance acts as a time-dependent selective barrier to subfunctionalization
Authors: Wilson Amanda , Liberles David 
Published: September 2022

Abstract
Background
Gene duplication is an important process for genome expansion, sometimes allowing for new functionalities to develop. Duplicate genes can be retained through multiple processes, either for intermediate periods of time through processes such as dosage balance, or over extended periods of time through processes such as subfunctionalization and neofunctionalization.
Results
Here, we built upon an existing Markov model and created a new Markov model describing the interplay between subfunctionalization and dosage balance to explore selective pressures on duplicate copies when both subfunctionalization and dosage balance occur. Our model incorporates dosage balance using a biophysical framework that penalizes the fitness of genetic states with stoichiometrically imbalanced proteins. These imbalanced states cause increased concentrations of exposed hydrophobic surface areas, which cause deleterious misinteractions. We draw comparison between our Subfunctionalization + Dosage-Balance Model (Sub + Dos) and the previous Subfunctionalization-Only (Sub-Only) Model. This comparison includes how the retention probabilities change over time, dependent upon the effective population size and the selective cost associated with spurious interaction of dosage-imbalanced partners. We show comparison between Sub-Only and Sub + Dos models for both whole-genome duplication and small-scale duplication events.
Conclusion
These comparisons show that following whole-genome duplication, dosage balance serves as a time-dependent selective barrier to the subfunctionalization process, by causing an overall delay but ultimately leading to increased retention rates through subfunctionalization. This is because the competing nonfunctionalization process is also selectively blocked to a greater extent. In small-scale duplication, the reverse pattern is seen, where dosage balance drives faster rates of subfunctionalization, but ultimately leads to lower rates of retained duplicates. This is because the dosage balance of interacting gene products is negatively affected immediately after duplication and loss of a duplicate restores stoichiometric balance. Contrary to previous understanding of subfunctionalization, our findings show subfunctionalization of genes that are susceptible to dosage balance effects, such as proteins involved in complexes is not a purely neutral process. With stronger selection against stoichiometrically imbalanced gene partners, the rates of subfunctionalization and nonfunctionalization slow; however, this ultimately led to a greater proportion of subfunctionalized gene pairs.
Determining the geometric surface area of mesoporous materials
Authors: Wang Yijie , Chen Zhixin , HU Liming 
Published: September 2022

Abstract
Specific surface area is an important property of porous materials and mainly measured using nitrogen isotherm and Brunauer–Emmett-Teller (BET) equation. BET surface area is remarkably higher than geometric surface area, which is defined as the surface area of the crystal geometry structure. However, many studies directly use the BET surface area as the geometric surface area. We proposed a simple, general, and accurate method that only needs nitrogen adsorption isotherm as input to calculate the geometric surface area of mesoporous materials using an iterative algorithm. The proposed method considers the adsorbent influences combined with the physical state of adsorbed nitrogen in estimating the surface area. We utilized 18 isotherms generated by molecular simulations and actual experiments to cover a wide range of materials, including catalysts, minerals, and carbon-based tube, and validate the effectiveness of the proposed method. Our results showed that the surface area determined by the proposed method and referenced geometric area are almost identical. The surface obtained by the proposed method can be typically considered a geometric surface area.
Assessment of the relationship between sarcopenia and heart failure among postmenopausal women
Authors: Xu Rui , Chen Xin-Chun , Wen Fang-Mei , Xu Hong 
Published: September 2022

Abstract
Objectives Sarcopenia is among the most important extracardiac conditions associated with reductions in functional capacity and negative outcomes in patients with heart failure (HF). However, the relationship between sarcopenia and systolic HF in postmenopausal women remains to be fully characterized. Accordingly, this study was developed to examine this relationship in further detail.
Methods This was a cross-sectional study enrolling 139 consecutive postmenopausal women ≥ 55 years of age, including 69 who were hospitalized with systolic HF (ejection fraction < 50%) with an average age of 77.28 ± 6.42 years and 70 participants without HF with an average age of 77.10 ± 6.93 years. Participants were diagnosed with sarcopenia based on standard international criteria assessing handgrip strength as a measure of muscle strength, gait speed as a measure of physical performance, and appendicular skeletal muscle mass.
Results The group containing patients diagnosed with systolic HF contained more participants with low handgrip strengths, slow gait speed, and low appendicular skeletal muscle mass index values as compared to the control group (all P < 0.05). Among postmenopausal women, sarcopenia was independently associated with the odds of being diagnosed with systolic HF after adjusting for potential confounding factors (OR = 3.058; 95% CI, 1.315-7.111; P = 0.009).
Conclusion Sarcopenia is independently associated with systolic HF risk among postmenopausal women.
Numerical and experimental investigations on the effect of particle properties on the erosion behavior of aluminum alloy during abrasive air jet machining process
Authors: Zhu Yansong , Yang Xiang , Wang Shen 
Published: September 2022

Abstract
In this study, experimental and numerical investigations have been done to explore the effect of the particle properties on the erosion behavior of aluminum alloy during the abrasive air jet machining process by using the novel medium-hard amino thermoset plastic (ATP) and conventional super-hard alumina (Al2O3) particles. In the numerical simulation, a novel linear elastic material model with the failure standard was proposed to define the ATP particle and the conventional rigid material model was used to define the Al2O3 particle; and the impact target model was established by using smooth particle hydrodynamics (SPH) interpolant with the moving-least-squares method. Then a multi-particle impact model based on the SPH and finite element coupling method (SPH-FEM) was developed to investigate the particle impact process. It indicates that the SPH-FEM method can be used to simulate the erosion behaviors of aluminum alloy impacted by the medium-hard ATP particle, and the simulation results are fundamentally consistent with the experimental ones. The results demonstrate that the effect of particle hardness on the erosion behavior of the impact target is about 200 times higher than that of compressive air pressure. More significantly, there exists an optimal impact angle where the surface material can be removed by chip formation resulting in the maximum material removal rate and the surface erosion behavior can be accurately predicted by simulation. Furthermore, with the particle hardness increasing, such optimal impact angle would be reduced accordingly.
Maxillary canine position of patients with non-syndromic craniofacial disorder – a retrospective evaluation of panoramic radiographs
Authors: Weise Christina , Lehmann Max , Koos Bernd , Schulz Matthias 
Published: September 2022

Abstract
Objectives
The study objective was to evaluate the tooth position of maxillary permanent canines in German orthodontic patients with non-syndromic cleft lip and/or palate and Robin sequence compared to a control group without.
Materials and Methods
A total of 116 panoramic radiographs were included and divided into group 1 craniofacial disorder (n = 50) and group 2 without (n = 66). In order to evaluate the position of maxillary canines, radiographic parameters (sector subdivision; inclination angle) were used. Additionally, clinical records, parameters like sex, cleft localization, interobserver reliability were evaluated.
Results
The canine position in sector subdivision showed no position in sector 1 and 2. The most common canine sector position in group 1 was sector 5 in the first quadrant and sector 4 in the second and group 2 sector 5 in both quadrants. Inclination angle showed statistically significant displacement tendency (p = 0.015) of 11 cases in group 1 and 6 in group 2 of the right sided canines. There was a significantly difference in (p = 0.0259 (χ2))between cleft and non-cleft side in the inclination of the maxillary canine. In total four cases showed a displacement tendency of the maxillary canine, two in the cleft and two in the non-cleft side. Success rate of orthodontic alignment was 100%.
Conclusion
Displacement tendency of the maxillary canine in patients with craniofacial disorder is higher.
Clinical Relevance
Radiographic evaluation enables the diagnosis of displaced teeth. A rigorous monitoring of canine eruption position is imperative and important to consider in the long lasting and comprehensive orthodontic treatment planning in craniofacial disorder patients.
Decrease in RT-PCR Ct values among SARS-CoV-2 positive samples during the emergence of the B.1.617.2 (Delta) variant in Malaysia
Authors: Che-Kamaruddin Naim , Teoh Boon-Teong , Tan Kim-Kee , Tan Jia-Yi , Wong Jo-Ern , Tiong Vunjia , Abd-Jamil Juraina , Nor’e Siti-Sarah , Khor Chee-Sieng , Johari Jefree , Yaacob Che-Norainon , Zulkifli Mulya-Mustika-Sari , CheMatSeri AsmaAnati , Mahfodz Nur-Hidayana , Azizan Noor Syahida , AbuBakar Sazaly 
Published: September 2022

Abstract
The RT-PCR cycle threshold (Ct) value for the detection of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection is inversely proportionate to the virus load in the patient’s specimen. These values could be beneficial to be used in monitoring the epidemic trajectory at the population level. The SARS-CoV-2 B.1.617.2 (Delta) variant which emerged in late 2020, caused an unprecedented exponential increase in SARS-CoV-2 infection cases worldwide. In Malaysia, the surge in coronavirus disease 2019 (COVID-19) cases and the inclining positivity rate contributed to the epidemic waves started in late May 2021. The sudden surge in cases was speculated to be associated with increased transmission caused by the emergence of the B.1.617.2 variant. This could be reflected by changes in the mean Ct value distribution which reflects the viral load in the population. In the present study, the Ct value distribution of COVID-19 infected person samples from the years 2020 and 2021 were tabulated against the SARS-CoV-2 genomic variants determined from genomic sequencing. A significant decreasing pattern of the mean Ct values from the overall 2020 and 2021 samples were noted (p<0.01). There was, however, high variability in the Ct values of samples obtained between 2020 and 2021 in contrast to samples with lower mean Ct value obtained in 2021. The percentages representation of SARS-CoV-2 genomic variants B.1.36 and B.1.524 were 31.6% and 68.4%, respectively, for samples obtained in October and December 2020. Whereas samples obtained in June and July 2021 were 100% of the B.1.617.2 variant. The decreasing trend in the Ct value distribution from samples tested in our laboratory correlated well with the increasing weekly COVID-19 cases reported by the Malaysia national data which was subsequently attributed by the emergence of B.1.617.2 in the country. This study suggests that the Ct value distribution of samples taken from the screening of SARS-CoV-2 infected population could provide insight into the potential epidemiologic transmission dynamic at the population level and when coupled to the virus genomic sequencing surveillance could allow detection of an emerging SARS-CoV-2 variant with different transmission behaviour. This could facilitate early response control strategies to limit the transmission of an emerging SARS-CoV-2 variant.
Two-Step Approaches to Overcome Data Imbalance in the Development of an Electrocardiography Data Quality Assessment Algorithm: A Real-World Data Challenge
Authors: Venkat S. Jayakumar , Chang Hyoung Woo , Kim Hyun Joo , Cho Yang Hyun , Lee Jee Yang , Koo Kyunghee 
Published: September 2022

Abstract
Automation of electrocardiography (ECG) signal quality assessment is indispensable for the development of artificial intelligence-based decision support systems. We developed machine and deep learning algorithms to classify the quality of ECG data automatically. A total of 31,127 twenty-second ECG segments of 250 Hz were used as the training/validation dataset. Data qualities were categorized into three classes: acceptable, unacceptable, and uncertain. In the training/validation dataset, 29,606 segments (95%) were in the acceptable class. Two 1-step 3-class approaches and two 2-step binary sequential approaches were developed using random forest (RF) and 2-dimensional convolutional neural network (2D CNN) classifiers. Four approaches were tested on 9,779 test samples from another hospital. On the test dataset, the 2-step 2D CNN approach showed the best overall accuracy (0.85), and the 1-step 3-class 2D CNN approach showed the worst overall accuracy (0.54). The most important parameter, precision in the acceptable class, was greater than 0.9 for all approaches but recall in the acceptable class was better for the 2-step approaches: 1-step RF (0.77) and 2D CNN (0.51) vs. 2-step RF (0.89) and 2D CNN (0.94). When the acceptable and uncertain classes were merged, all four approaches showed comparable performance, but the 2-step approaches had higher precision in the unacceptable class: 1-step RF (0.47) and 2D CNN (0.37) vs. 2-step RF (0.72) and 2D CNN (0.71). For ECG quality classification, where substantial data imbalance exists, the 2-step approaches showed more robust performance than the 1-step approach.