bluuebunny/crossref_metadata_2025_split huggingface dataset:
Implementation of machine learning protocols to predict the hydrolysis reaction properties of organophosphorus substrates using descriptors of electron density topology
Authors: Petrova Vlada V. , Domnin Anton V. , Porozov Yuri B. , Kuliaev Pavel O. , Solovev Yaroslav V. 
Published: September 2023

AbstractPrediction of catalytic reaction efficiency is one of the most intriguing and challenging applications of machine learning (ML) algorithms in chemistry. In this study, we demonstrated a strategy for utilizing ML protocols applied to Quantum Theory of Atoms In Molecules (QTAIM) parameters to predict the ability of the A17 L47K catalytic antibody to covalently capture organophosphate pesticides. We found that the novel “composite” DFT functional B97‐3c could be effectively employed for fast and accurate initial geometry optimization, aligning well with the input dataset creation. QTAIM descriptors proved to be well‐established in describing the examined dataset using density‐based and hierarchical clustering algorithms. The obtained clusters exhibited correlations with the chemical classes of the input compounds. The precise physical interpretation of the QTAIM properties simplifies the explanation of feature impact for both supervised and unsupervised ML protocols. It also enables acceleration in the search for entries with desired properties within large databases. Furthermore, our findings indicated that Ridge Regression with Laplacian kernel and CatBoost Regressor algorithms demonstrated suitable performance in handling small datasets with non‐trivial dependencies. They were able to predict the actual reaction barrier values with a high level of accuracy. Additionally, the CatBoost Classifier proved reliable in discriminating between “active” and “inactive” compounds.
Seasonality and risk factor analysis of respiratory syncytial virus infection in children in Taiwan—A retrospective study from 1995 to 2005
Authors: Lee Ping‐Ing , Liu Ching‐Chuan , Hu Ya‐Li , Chen Jong‐Min 
Published: September 2023

AbstractRespiratory syncytial virus (RSV) is one of the important pathogens leading to acute respiratory tract infection in infants and young children. We aimed to investigate the seasonality of RSV infection in different parts of Taiwan and to delineate the risk factors for severe RSV infections. We collected RSV‐infected patients' data by retrospective chart review. A total of 1740 RSV‐infected children aged under 18 years were enrolled. The infection was acquired during hospitalization in 103 (7.1%) children, while none of them required ventilator support or needed intensive care before RSV infection. The need for intensive care or ventilator support was significantly associated with congenital heart disease (CHD), chronic lung disease, and neuromuscular diseases. Age <1 year and nosocomially acquired infection are also significant predictors for the need of intensive care. Only the presence of CHD, especially acyanotic CHD, was significantly associated with a fatal outcome. RSV infection occurs all year round. Monthly distribution of RSV infections in Northern Taiwan showed a bimodal pattern, with one peak from March to May, and another from August to October. The distribution in Southern Taiwan showed a single peak from April to July. The occurrence of RSV correlates positively with temperature and rain. The bimodal seasonal distribution pattern in Northern Taiwan may be a transitional pattern shifting from a single high winter peak in temperate areas to a wider summer peak in tropical areas. Continuous surveillance is needed to explore the possible effect of global warming on the seasonality of RSV infection.
The association of sickle cell disorder with adverse outcomes in COVID‐19 patients: A meta‐analysis
Authors: Liang Tianyi , Guo Kaixin , Ni Peng , Duan Guangcai , Zhang Rongguang 
Published: September 2023

AbstractThe aim is to elucidate the relationship between sickle cell disorder and severe COVID‐19. We systematically searched the required articles in three electronic databases, extracting and pooling effect sizes (ES) and 95% confidence interval (CI) from each eligible study to evaluate the effect of combined sickle cell disorder on adverse consequences in patients with COVID‐19. This meta‐analysis included 21 studies. Sickle cell disease (SCD) was a risk factor for mortality (pooled ES = 1.70, 95% CI: 1.00–2.92, p = 0.001), hospitalization (pooled ES = 6.21, 95% CI: 3.60–10.70, p = 0.000) and intensive care unit (ICU) admission (pooled ES = 2.29, 95% CI: 1.61–3.24, p = 0.099) in COVID‐19 patients. Patients with SCD had an increased risk of respiratory failure/mechanical ventilation, but a statistical association was not found (pooled ES = 1.21, 95%CI: 0.74‐1.98, p = 0.036). There was significant heterogeneity between SCD and death, hospitalization, and respiratory failure/mechanical ventilation. The results of meta‐regression of SCD and hospitalization suggested that the tested variables including Area (p = 0.642), study design (p = 0.739), sample size (p = 0.397), proportion of males (p = 0.708), effect type (p = 0.723), whether confounding factors are adjusted (p = 0.606) might not be the source of heterogeneity. In addition, sickle cell trait (SCT) was significantly associated with the mortality (pooled ES = 1.54, 95% CI: 1.28–1.85, p = 0.771) and hospitalization (pooled ES = 1.20, 95% CI: 1.07–1.35，p = 0.519) in patients with COVID‐19. But any increased risk of ICU admission/severe (pooled ES = 1.24, 95% CI: 0.95–1.62, p = 0.520) and mechanical ventilation (OR = 1.00, 95%CI:0.59‐1.69) in COVID‐19 patients with SCT was not observed. Sensitivity analysis demonstrated that the results were robust. The results of the funnel plot and Egger's test did not support the existence of publication bias. Current meta‐analysis indicated that sickle cell disorder has a meaningful impact on COVID‐19 progression to severe cases and associated deaths. However, further investigations and research to validate the current findings is indispensable.
Increased hippocampal cannabinoid 1 receptor expression is associated with protection from severe seizures in pregnant mice with reduced uterine perfusion pressure
Authors: Jones‐Muhammad Maria , Pryor Tyranny , Shao Qingmei , Freeman Kevin B. , Warrington Junie P. 
Published: September 2023

AbstractEclampsia, new‐onset seizures in pregnancy, can complicate preeclampsia, a hypertensive pregnancy disorder. The mechanisms contributing to increased risk of seizures in preeclampsia are not fully known. One mechanism could be abnormal endocannabinoid system (ECS) activity and impaired neuromodulation. Indeed, increased placental cannabinoid receptor 1 (CB1R) expression and reduced serum anandamide, a CB1R ligand, have been reported in preeclampsia patients. We hypothesized that reduced uterine perfusion pressure (RUPP), used to mimic preeclampsia, leads to changes in hippocampal CB1R expression, and that manipulating CB1R activity will change seizure severity in RUPP mice. Pregnant mice underwent sham or RUPP surgery on gestational day (GD)13.5. On GD18.5, mice received: no drug treatment, pentylenetetrazol (PTZ, 40 mg/kg), Rimonabant (10 mg/kg) + PTZ, or 2‐AG (1 mg/kg) + PTZ. Behaviors were video recorded (15 min for Rimonabant and 2‐AG, followed by 30 min for PTZ), and the hippocampus was harvested. The expression of CB1R and ECS proteins was measured in hippocampal homogenates, synaptosomes, and cytosol. Hippocampal CB1R increased in homogenates and cytosolic fraction, and was unchanged in synaptosomes of RUPP mice. Increased CB1R colocalization on glutamate‐releasing neurons within hippocampal CA1 was observed in RUPP mice. Rimonabant modestly increased seizure scores over time in RUPP mice. PTZ after rimonabant pretreatment increased seizure scores and duration, while reducing latency in sham mice, with little to no change in RUPP mice. Furthermore, RUPP mice had lower seizure scores over time than sham following CB1R blockade and activation. These data suggest that RUPP modifies CB1R activity prior to seizure induction, which protects mice from worse seizure outcomes.
A comparative analysis of the attribution of extreme summer precipitation in south and north parts of the East China monsoon region—with the year 2020 as an example
Authors: Li Rouke , Liu Xiaodong , Xu Ying , Dong Buwen 
Published: September 2023

AbstractIn summer 2020, several watersheds in China monsoon region experienced historically unusually heavy precipitation. The flooding associated with these heavy precipitation events led to devastating impacts on human life, infrastructure, agriculture and economy. Using historical climate simulations from the HadGEM3‐GA6 and CMIP6 models under influences of natural and/or anthropogenic forcings, we conducted a comparative study on the attribution of extremely heavy precipitation events in summer 2020 in the mid‐lower reaches of the Yangtze River and the mid‐lower reaches of the Yellow River‐Hai River Basin which locates respectively in the south and north parts of the East China monsoon region. The potential contributions of anthropogenic forcings to monthly‐scale extreme precipitation and daily maximum precipitation (RX1day) were examined. The results suggest that human activities have decreased the probability of month‐scale extreme precipitation events in the south part of the East China monsoon region. For RX1day extreme precipitation events, anthropogenic factors have increased their probability in both regions. However, the influence of anthropogenic forcings on month‐scale extreme precipitation events in the north part of the East China monsoon region is not robust among the two attribution systems. Further analyses indicated that anthropogenic aerosols (AER) make both month‐scale extreme precipitation events and extreme RX1day less likely to occur in summer 2020, and greenhouse gases (GHG) increase the likelihood of both. GHG influences on Rx1day overwhelm AER influences, leading to an increase of the probability of Rx1day similar to the 2020 events in both regions. In contrast, the decrease in the probability of month‐scale precipitation in the south part of the East China monsoon region is predominantly due to aerosol forcing. The model projections show that the likelihood of both monthly and daily extreme precipitation events in both regions will increase in the future. Accordingly, the recurrence period of extreme precipitation events will be shortened by the end of the 21st century, which is more significant under the high‐emission scenario.
Malignant and Benign Peripheral Nerve Sheath Tumors in a Single Center
Authors: Jin Zhenzhen , Wang Chao , Wang Dandan , Li Xintong , Guo Wen , Chen Tao 
Published: September 2023

ObjectivesThis study aimed to investigate the combined use of ultrasonography and clinical features for the differentiation of malignant peripheral nerve sheath tumors (MPNST) from benign peripheral nerve sheath tumors (BPNST) and to compare the efficacy of ultrasonography with that of magnetic resonance imaging (MRI).MethodsThis retrospective study included 28 MPNSTs and a control group of 57 BPNSTs. All patients underwent an ultrasound scan using the Logiq E9 (GE Health Care, Milwaukee, WI) or EPIQ7 equipment (Philips Medical System, Bothell, WA). A 3.0‐T MRI machine (Ingenia; Philips Healthcare, Best, the Netherlands) was used for scanning, and conventional MRI was performed on different regions based on the patient's clinical situation. The following variables were evaluated: palpable mass, pain, nerve symptoms, maximum diameter, location, shape, boundary, encapsulation, echogenicity, echo homogeneity, presence of a cystic component, calcification, target sign, posterior echo, and intertumoral vascularity of the tumors. The diagnostic efficacy of ultrasonography and clinical factors was compared with that of MRI. Independent factors for predicting MPNST versus BPNST were also assessed.ResultsThe parameters of location, shape, boundary, encapsulation, and vascularity were significantly different between MPNSTs and BPNSTs. Multiple logistic regression analysis showed that shape, boundary, and vascularity were independent predictors of MPNSTs. The sensitivity, specificity, and Youden index of the three clinical and ultrasound factors (shape, boundary, and vascularity) were 0.89, 0.81, and 0.69, respectively, whereas those of MRI were 0.71, 0.89, and 0.61, respectively. No significant differences in the area under the curve (AUC) of the three combined clinical and ultrasound factors and those of MRI were found (P > .05).ConclusionsMRI was useful in the differential diagnosis between MPNSTs and BPNSTs. However, the combination of clinical and ultrasound diagnoses can achieve the same effect as MRI, including shape, boundary, and vasculature.
Sinonasal Organizing Hematoma: Demographics, Diagnosis, and Treatment Outcomes of 112 patients
Authors: Park Marn Joon , Choi Ji‐Won , Kim Ji Heui , Chung Yoo‐Sam , Yu Myeong Sang 
Published: September 2023

IntroductionSinonasal organizing hematoma (OH) is a rare, nonneoplastic lesion that often presents with epistaxis, a reddish mass, and destruction of the involved sinonasal structures. Due to its rarity, the demographics, diagnostic modalities, treatment strategies, and outcomes have not yet been studied in a large, long‐term study.Materials and MethodsRetrospect cohort of 112 sinonasal OH patients treated between 1997 and 2020 in a tertiary, university hospital were evaluated. Demographics, systemic comorbidities, sinonasal surgery history, serum laboratory tests, radiological findings, and treatment results were collected. The present study aimed to assess the accuracy of preoperative computed tomography (CT), Gadolinum‐enhanced magnetic resonance (MR), and punch biopsies in detecting sinonasal OH as the most likely diagnosis. In addition, incidental differences by age and year of diagnosis were calculated using the Poisson log‐linear regression model.ResultsThe median age was 44, and 58% were male. Fewer than 20% of these cases had a chronic systemic comorbidity, bleeding tendency, or sinonasal surgery history. MR had the highest accuracy of (87%) to detect sinonasal OH as the most likely diagnosis, compared with contrast‐enhanced‐CT (53%), punch biopsy (49%), and non‐enhanced‐CT (16%) (all <0.05). Sinonasal OH incidence did not vary by age, but the yearly rate significantly increased by 1.05 times over 23 years (p < 0.05). Notably, 84% of 112 patients received surgical removal through the assistance of an endoscope, and none had substantial bleeding without preoperative embolization.ConclusionSinonasal OH was observed regardless of age, sex, systemic comorbidities, bleeding tendency, prior sinonasal surgery, or trauma. Preoperative MR gives the highest accuracy for detecting this disease. Sinonasal OH may be safely managed with endoscopic‐assisted surgery removal without embolization.Level of Evidence4 Laryngoscope, 134:1581–1590, 2024
Trends of Odontogenic Sinusitis Incidence During the COVID‐19 Pandemic
Authors: Ringel Barak , Kons Zachary A. , Holbrook Eric H. , Gray Stacey T. 
Published: September 2023

ObjectivesThe COVID‐19 pandemic affected the epidemiology of several diseases. This study aims to compare the incidence of surgically treated odontogenic sinusitis (ODS) before and during the COVID‐19 pandemic and identify unique features.MethodsA retrospective chart review of patients who underwent at least maxillary antrostomy at a tertiary referral center was performed. The patients were divided into two cohorts: “pre‐COVID” (March 2018 to February 2020) and “COVID” (March 2020 to February 2022). Data on demographics, comorbidities, and treatment interventions were collected and analyzed.ResultsOf the 734 patients who underwent maxillary antrostomy, 370 (50.4%) were operated on during the COVID period, with a mean age of 53.1 ± 15.7 years. ODS was found as the etiology of 22 (6%) and 45 (12.2%) of the pre‐COVID and COVID cases, respectively (p = 0.006). Although no difference was found in the incidence of diabetes (p = 0.9) or obesity (p = 0.7) between groups, a trend toward higher incidence of immunosuppression was found in the pre‐COVID patients (18.2% vs. 0%, p = 0.06). A higher incidence of sphenoid sinus involvement (31.8% vs. 8.9%, p < 0.05) was identified in the pre‐COVID group; however, no differences in ethmoid (86.4% vs. 86.7%, p = 0.999) or frontal sinus involvement (54.5% vs. 37.8%, p = 0.3) were found between the groups.ConclusionThere was an increase in the incidence of ODS during the first 2 years of the COVID‐19 pandemic compared to the 2 years prior. Similar clinical characteristics were found in both groups. Future studies focusing on specific etiologies to explain ODS preponderance may help determine optimal treatment and prevention strategies.Level of Evidence3 Laryngoscope, 134:1597–1602, 2024
Terminus‐Selective Covalent Immobilization of Heparin on a Thermoresponsive Surface Using Click Chemistry for Efficient Binding of Basic Fibroblast Growth Factor
Authors: Onodera Yu , Kobayashi Jun , Mitani Seiji , Hosoda Chihiro , Banno Kimihiko , Horie Kyoji , Okano Teruo , Shimizu Tatsuya , Shima Midori , Tatsumi Kohei 
Published: September 2023

AbstractCell therapy using endothelial cells (ECs) has great potential for the treatment of congenital disorders, such as hemophilia A. Cell sheet technology utilizing a thermoresponsive culture dish is a promising approach to efficiently transplant donor cells. In this study, a new method to prepare terminus‐selective heparin‐immobilized thermoresponsive culture surfaces is developed to facilitate the preparation of EC sheets. Alkynes are introduced to the reducing terminus of heparin via reductive amination. Cu‐catalyzed azide‐alkyne cycloaddition (CuAAC) facilitates efficient immobilization of the terminus of heparin on a thermoresponsive surface, resulting in a higher amount of immobilized heparin while preserving its function. Heparin‐immobilized thermoresponsive surfaces prepared using CuAAC exhibit good adhesion to human endothelial colony‐forming cells (ECFCs). In addition, upon further binding to basic fibroblast growth factor (bFGF) on heparin‐immobilized surfaces, increased proliferation of ECFCs on the surface is observed. The confluent ECFC monolayer cultured on bFGF‐bound heparin‐immobilized thermoresponsive surfaces exhibits relatively high fibronectin accumulation and cell number and detaches at 22 °C while maintaining the sheet‐like structure. Because heparin has an affinity for several types of bioactive molecules, the proposed method can be applied to facilitate efficient cultures and sheet formations of various cell types.
Importance of geometric parameters in modeling of porous materials – a finite element study
Authors: Chandrasekaran Rajesh , Itskov Mikhail , Rege Ameya 
Published: September 2023

AbstractPorous materials consist of interconnected skeletal structure around a porous space. The skeletal structure is usually formed of a solid phase and the pores are typically filled with a fluid (liquid or gas). Porous materials are characterized by two essential geometric properties: porosity and pore size distribution (PSD), which influence their bulk mechanical properties. Porosity, which is defined in terms of the ratio between the envelope and the skeletal densities, is sufficient to describe the elastic bulk properties of porous materials. Gibson and Ashby developed a power scaling law expressing the linear relation between the elastic modulus and the relative density. The PSD describes the spatial variation of the pore sizes and has recently been shown to influence the mechanical properties of porous materials. In addition to porosity and PSD, the pore characteristics, namely pore size and shape, and pore‐wall size and shape, also determine the geometric properties that influence the bulk response of these materials. In this study, the importance of the above‐mentioned geometric parameters in the modeling of the porous materials is studied using a computational framework. The bulk mechanical response under large deformation of various porous structures with PSD based on different probability density functions (PDF) and different combinations of other geometric properties under uniaxial compression is investigated. The sensitivity of mechanical response to these geometric parameters is studied. Interdependent parameters which are significantly influential are identified. By controlling these parameters, the synthesis of porous materials can be guided and optimized.
Dispersion characteristics and mechanical properties of epoxy nanocomposites reinforced with carboxymethyl cellulose functionalized nanodiamond, carbon nanotube, and graphene
Authors: Zhang Dawei , Huang Ying , Xia Wenjie , Xu Luyang , Wang Xingyu 
Published: September 2023

AbstractCarbon‐based nanoparticles are widely regarded as promising nanofillers in nanocomposites to pursue advanced properties. To date, there has been a lack of systematic investigation into the structural variations of nanofillers and their influences on dispersion characteristics, as well as the resulting mechanical properties of nanocomposites. In this study, nanodiamond (ND), carbon nanotube (CNT), and graphene (GNP) were selected as the representative zero‐, one‐, and two‐dimensional nanofillers, respectively. A novel functionalization technique utilizing carboxymethyl cellulose (CMC) was employed to disperse nanofillers. The various characterization techniques and experimental results revealed that CMC functionalization was effective in reducing the agglomeration and improving the distribution uniformity of all three nanofillers. Among the three nanofillers, zero‐dimensional ND exhibited the most homogeneous dispersion quality in epoxy nanocomposites. The strongest abrasion resistance was found in ND‐reinforced epoxy nanocomposites, while CNT‐reinforced epoxy nanocomposites exhibited the best tensile properties.Highlights
Nanodiamond with a spherical structure had better dispersion characteristics.
Cylindrical carbon nanotube and planar graphene tended to agglomerate.
Nanodiamond reinforced nanocomposites had better abrasion resistance.
Carbon nanotube reinforced nanocomposites had better tensile properties.
Carboxymethyl cellulose functionalization was valid for all three nanofillers.
MassSpecPreppy—An end‐to‐end solution for automated protein concentration determination and flexible sample digestion for proteomics applications
Authors: Reder Alexander , Hentschker Christian , Steil Leif , Gesell Salazar Manuela , Hammer Elke , Dhople Vishnu M. , Sura Thomas , Lissner Ulrike , Wolfgramm Hannes , Dittmar Denise , Harms Marco , Surmann Kristin , Völker Uwe , Michalik Stephan 
Published: September 2023

AbstractIn proteomics, fast, efficient, and highly reproducible sample preparation is of utmost importance, particularly in view of fast scanning mass spectrometers enabling analyses of large sample series. To address this need, we have developed the web application MassSpecPreppy that operates on the open science OT‐2 liquid handling robot from Opentrons. This platform can prepare up to 96 samples at once, performing tasks like BCA protein concentration determination, sample digestion with normalization, reduction/alkylation and peptide elution into vials or loading specified peptide amounts onto Evotips in an automated and flexible manner. The performance of the developed workflows using MassSpecPreppy was compared with standard manual sample preparation workflows. The BCA assay experiments revealed an average recovery of 101.3% (SD: ± 7.82%) for the MassSpecPreppy workflow, while the manual workflow had a recovery of 96.3% (SD: ± 9.73%). The species mix used in the evaluation experiments showed that 94.5% of protein groups for OT‐2 digestion and 95% for manual digestion passed the significance thresholds with comparable peptide level coefficient of variations. These results demonstrate that MassSpecPreppy is a versatile and scalable platform for automated sample preparation, producing injection‐ready samples for proteomics research.