bluuebunny/crossref_metadata_2025_split huggingface dataset:
Quantum chemical, spectroscopic and molecular docking investigations of potential pulmonary fibrosis drug methyl 2‐chloro 4‐iodonicotinate
Authors: Pandimeena G. , Mathavan T. , Samuel E. James Jebaseelan , Milton Franklin Benial A. 
Published: October 2022

AbstractIn this work, the methyl 2‐chloro 4‐iodonicotinate (MCIN) was investigated to study the structural, spectroscopic and electronic properties using density functional theory (DFT) quantum chemical calculations. The most stable structure of MCIN was optimized by DFT/B3LYP method with a LanLD2Z basis set. The optimized parameters and vibrational wavenumbers were determined. The vibrational task of the molecule was done by potential energy distribution calculations. The 13C NMR spectrum of the MCIN molecule was simulated by the Gauge‐Invariant‐Atomic Orbital method using a dimethyl sulfoxide solution and the isotropic chemical shift values of the molecule were calculated and observed. Ultraviolet‐visible spectra were simulated and observed. The pharmaceutical activity was predicted using frontier molecular orbital and natural bond orbital analysis. The reactive sites of the MCIN molecule were determined using Mulliken atomic charge distribution, molecular electrostatic potential surface and the local reactivity analysis. The molecular docking analysis confirms that the title molecule can be used in drug design for the treatment of pulmonary fibrosis.
Pulmonary MRA During Pregnancy: Early Experience With Ferumoxytol
Authors: Starekova Jitka , Nagle Scott K. , Schiebler Mark L. , Reeder Scott B. , Meduri Venkata N. 
Published: October 2022

BackgroundFerumoxytol, an intravenous iron supplement, is commonly used to treat anemia in pregnancy. Ferumoxytol‐enhanced magnetic resonance angiography (Fe‐MRA) is a viable off‐label alternative to gadolinium‐enhanced MRA for assessment of pulmonary embolism (PE) in pregnancy.PurposeTo describe our clinical experience with Fe‐MRA in pregnant women with suspected PE.Study typeRetrospective, observational, cohort.PopulationA total of 98 Fe‐MRA exams (consecutive sample) performed in 94 pregnant women.Field Strength/SequenceA 1.5 T and 3.0 T, 3D T1‐weighted MRA.AssessmentAfter IRB approval including a waiver of informed consent, electronic health records were reviewed retrospectively for all Fe‐MRA exams performed at our institution in pregnant between January, 2017 and March, 2022. The Fe‐MRA protocol included 3D‐MRA for assessment of pulmonary arteries, and T1‐weighted imaging for ancillary findings. Fe‐MRA exam duration was measured from image time stamps. Fe‐MRA exams were reviewed by three cardiovascular imagers using a 4‐point Likert scale for image quality and confidence for PE diagnosis (score 4 = best, 1 = worst), and tabulation of ancillary findings.Statistical testsContinuous data are presented as mean ± standard deviation. The overall image quality and confidence score is given as the mean of three readers.ResultsThe 98 Fe‐MRA exams were performed in 94 pregnant women (age 30 ± 6, range 19–48 years, gestational week 23 ± 10, range 3–38 weeks), with four undergoing two Fe‐MRA exams during their pregnancy. Median Fe‐MRA exam durration was 8 minutes (interquantile range 6 minutes). Overall image quality score was 3.3 ± 0.9. Confidence score for diagnosing PE was 3.5 ± 0.8. One subject was positive for PE (1/94, 1%); 42 of the 94 (45%) subjects Fe‐MRA had ancillary findings including hydronephrosis or pneumonia.ConclusionFerumoxytol enhanced MRA is a radiation‐ and gadolinium‐free alternative for diagnosis of PE during pregancy.Evidence Level4Technical EfficacyStage 5
T1 Mapping From MPRAGE Acquisitions: Application to the Measurement of the Concentration of Nanoparticles in Tumors for Theranostic Use
Authors: Lavielle Audrey , Boux Fabien , Deborne Justine , Pinaud Noël , Dufort Sandrine , Verry Camille , Grand Sylvie , Troprès Irène , Vecco‐Garda Clément , Le Duc Géraldine , Mornet Stéphane , Crémillieux Yannick 
Published: October 2022

BackgroundThe measurement of the concentration of theranostic agents in vivo is essential for the assessment of their therapeutic efficacy and their safety regarding healthy tissue. To this end, there is a need for quantitative T1 measurements that can be obtained as part of a standard clinical imaging protocol applied to tumor patients.PurposeTo generate T1 maps from MR images obtained with the magnetization‐prepared rapid gradient echo (MPRAGE) sequence. To evaluate the feasibility of the proposed approach on phantoms, animal and patients with brain metastases.Study TypePilot.Phantom/Animal model/PopulationSolutions containing contrast agents (chelated Gd3+ and iron nanoparticles), male rat of Wistar strain, three patients with brain metastases.Field Strength/SequenceA 3‐T and 7‐T, saturation recovery (SR), and MPRAGE sequences.AssessmentThe MPRAGE T1 measurement was compared to the reference SR method on phantoms and rat brain at 7‐T. The robustness of the in vivo method was evaluated by studying the impact of misestimates of tissue proton density. Concentrations of Gd‐based theranostic agents were measured at 3‐T in gray matter and metastases in patients recruited in NanoRad clinical trial.Statistical TestsA linear model was used to characterize the relation between T1 measurements from the MPRAGE and the SR acquisitions obtained in vitro at 7‐T.ResultsThe slope of the linear model was 0.966 (R2 = 0.9934). MPRAGE‐based T1 values measured in the rat brain were 1723 msec in the thalamus. MPRAGE‐based T1 values measured in patients in white matter and gray matter amounted to 747 msec and 1690 msec. Mean concentration values of Gd3+ in metastases were 61.47 μmol.Data ConclusionThe T1 values obtained in vitro and in vivo support the validity of the proposed approach. The concentrations of Gd‐based theranostic agents may be assessed in patients with metastases within a standard clinical imaging protocol using the MPRAGE sequence.Evidence Level2.Technical EfficacyStage 1.
Effect of COVID‐19 vaccination on semen parameters: A systematic review and meta‐analysis
Authors: Huang Jialyu , Fang Zheng , Huang Lingling , Fan Lu , Liu Yiqi , Xia Leizhen , Xu Dingfei , Liu Peipei , Chen Jia , Chen Mengyi , Tian Lifeng , Tan Jun , Wu Qiongfang 
Published: October 2022

AbstractThe aim of this study was to investigate the effect of coronavirus disease 2019 (COVID‐19) vaccination on semen parameters through systematic review and meta‐analysis. PubMed, EMBASE, Web of Science, and Cochrane Library were comprehensively searched by June 2022. Studies were considered eligible if they compared semen parameters before and after COVID‐19 vaccination or between vaccinated and unvaccinated men, with no restrictions on vaccine types or doses. The effect size was calculated as mean difference (MD) with 95% confidence interval (CI) using a random‐effects model. Subgroup and sensitivity analyses were conducted to assess the sources of heterogeneity measured by the I2 statistic, with publication bias evaluated by Egger's test. Twelve cohort studies involving 914 participants fulfilled the inclusion criteria. In a comparison of vaccinated versus unvaccinated group, the pooled data revealed no significant differences in semen volume (MD = 0.18 ml, 95% CI −0.02 to 0.38), sperm concentration (MD = 1.16 million/ml, 95% CI −1.34 to 3.66), total sperm motility (MD = −0.14%, 95% CI −2.84 to 2.56), progressive sperm motility (MD = −1.06%, 95% CI −2.88 to 0.77), total sperm count (MD = 5.92 million, 95% CI −10.22 to 22.05), total motile sperm count (MD = 2.18 million, 95% CI −1.28 to 5.63), total progressively motile sperm count (MD = −3.87 million, 95% CI −13.16 to 5.43), and sperm morphology (MD = 0.07%, 95% CI −0.84 to 0.97). The results also remained similar across messenger ribonucleic acid, viral‐vector, and inactivated COVID‐19 vaccines. Sensitivity analysis identified two individual studies that contributed to heterogeneity, while the effect size was not materially altered. No obvious publication bias was detected among included studies. Our finding suggested that COVID‐19 vaccination had no detrimental impact on semen quality, which could be potentially helpful to reduce male vaccine hesitancy and increase vaccination coverage.
Subspace foliations and collapse of closed flat manifolds
Authors: Bettiol Renato G. , Derdzinski Andrzej , Mossa Roberto , Piccione Paolo 
Published: October 2022

AbstractWe study relations between certain totally geodesic foliations of a closed flat manifold and its collapsed Gromov–Hausdorff limits. Our main results explicitly identify such collapsed limits as flat orbifolds, and provide algebraic and geometric criteria to determine whether they are singular.
Odd‐dimensional counterparts of abelian complex and hypercomplex structures
Authors: Andrada Adrián , Dileo Giulia 
Published: October 2022

AbstractWe introduce the notion of abelian almost contact structures on an odd‐dimensional real Lie algebra . We investigate correspondences with even‐dimensional Lie algebras endowed with an abelian complex structure, and with Kähler Lie algebras when carries a compatible inner product. The classification of 5‐dimensional Sasakian Lie algebras with abelian structure is obtained. Later, we introduce abelian almost 3‐contact structures on real Lie algebras of dimension , obtaining the classification of these Lie algebras in dimension 7. Finally, we deal with the geometry of a Lie group G endowed with a left invariant abelian almost 3‐contact metric structure. We determine conditions for G to admit a canonical metric connection with skew torsion, which plays the role of the Bismut connection for hyperKähler with torsion (HKT) structures arising from abelian hypercomplex structures. We provide examples and discuss the parallelism of the torsion of the canonical connection.
Aspartate Alleviates Colonic Epithelial Damage by Regulating Intestinal Stem Cell Proliferation and Differentiation via Mitochondrial Dynamics
Authors: Wang Dan , Kuang Yanling , Wan Zhicheng , Li Pei , Zhao Jiangchao , Zhu Huiling , Liu Yulan 
Published: October 2022

ScopeProliferation and differentiation of intestinal stem cells (ISCs) are crucial for functional restoration after injury, which can be regulated by nutritional molecules. Aspartate is implicated in maintaining intestinal barrier after injury, but underlying mechanisms remain elusive. Here, this study seeks to investigate if aspartate alleviates colonic epithelial damage by regulating ISC function, and to elucidate its mechanisms.Methods and resultsEight‐week‐old male C57BL/6 mice supplement with or without 1% L‐aspartate are subjected to drinking water or 2.5% DSS to induce colitis. In this study, aspartate administration alleviates the severity of colitis, as indicated by reduced body weight loss, colon shortening, and inhibited pro‐inflammatory cytokine expression in DSS‐challenged mice. Additionally, aspartate promotes colonic epithelial cell proliferation and differentiation after DSS‐induced damage in mice. Pretreatment with aspartate not only enhances ISC proliferation but also induces ISC differentiation toward enterocytes and goblet cells, which prevent TNF‐α‐induced colonoid damage. Mechanistically, aspartate ameliorates DSS/TNF‐α‐induced perturbation of mitochondrial metabolism and maintains mitochondrial dynamics in colonic epithelium and colonoids. Moreover, aspartate‐mediated ISC proliferation and differentiation are primarily dependent on mitochondrial fusion rather than fission.ConclusionsThe findings indicate that aspartate promotes ISC proliferation and differentiation to alleviate colonic epithelial damage by regulation of mitochondrial metabolism and dynamics.
Segmentation by test‐time optimization for CBCT‐based adaptive radiation therapy
Authors: Liang Xiao , Chun Jaehee , Morgan Howard , Bai Ti , Nguyen Dan , Park Justin , Jiang Steve 
Published: October 2022

AbstractPurposeOnline adaptive radiotherapy (ART) requires accurate and efficient auto‐segmentation of target volumes and organs‐at‐risk (OARs) in mostly cone‐beam computed tomography (CBCT) images, which often have severe artifacts and lack soft‐tissue contrast, making direct segmentation very challenging. Propagating expert‐drawn contours from the pretreatment planning CT through traditional or deep learning (DL)‐based deformable image registration (DIR) can achieve improved results in many situations. Typical DL‐based DIR models are population based, that is, trained with a dataset for a population of patients, and so they may be affected by the generalizability problem.MethodsIn this paper, we propose a method called test‐time optimization (TTO) to refine a pretrained DL‐based DIR population model, first for each individual test patient, and then progressively for each fraction of online ART treatment. Our proposed method is less susceptible to the generalizability problem and thus can improve overall performance of different DL‐based DIR models by improving model accuracy, especially for outliers. Our experiments used data from 239 patients with head‐and‐neck squamous cell carcinoma to test the proposed method. First, we trained a population model with 200 patients and then applied TTO to the remaining 39 test patients by refining the trained population model to obtain 39 individualized models. We compared each of the individualized models with the population model in terms of segmentation accuracy.ResultsThe average improvement of the Dice similarity coefficient (DSC) and 95% Hausdorff distance (HD95) of segmentation can be up to 0.04 (5%) and 0.98 mm (25%), respectively, with the individualized models compared to the population model over 17 selected OARs and a target of 39 patients. Although the average improvement may seem mild, we found that the improvement for outlier patients with structures of large anatomical changes is significant. The number of patients with at least 0.05 DSC improvement or 2 mm HD95 improvement by TTO averaged over the 17 selected structures for the state‐of‐the‐art architecture VoxelMorph is 10 out of 39 test patients. By deriving the individualized model using TTO from the pretrained population model, TTO models can be ready in about 1 min. We also generated the adapted fractional models for each of the 39 test patients by progressively refining the individualized models using TTO to CBCT images acquired at later fractions of online ART treatment. When adapting the individualized model to a later fraction of the same patient, the model can be ready in less than a minute with slightly improved accuracy.ConclusionsThe proposed TTO method is well suited for online ART and can boost segmentation accuracy for DL‐based DIR models, especially for outlier patients where the pretrained models fail.
Interview mit Chemienobelpreisträger David MacMillan
Authors: Wetterau Jörg 
Published: October 2022

AbstractDieses Jahr trafen sich Ende Juni bei der Lindauer Nobeltagung 500 junge Wissenschaftler aus 90 Ländern mit mehr als 30 Chemienobelpreisträgern. Einer von ihnen war David MacMillan, der sich im vergangenen Jahr den Nobelpreis mit Benjamin List teilte. Für die Nachrichten aus der Chemie sprach Jörg Wetterau in Lindau mit MacMillan.
Simulationen: Die Realität nachbilden und sparen
Authors: Quennet Marcel , Pohl Vincent , Krause Oskar 
Published: October 2022

AbstractNeue Materialien einfach und schnell finden, Prozesse verbessern und Potenziale erschließen – dafür hat das Start‐up Quantistry eine Software entwickelt. Das Unternehmen bereitet sie schon jetzt darauf vor, auch auf Quantencomputern zu laufen.
Wie viel Wasserstoff verträgt die Atmosphäre?
Authors: Zellner Reinhard 
Published: October 2022

AbstractWasserstoff reagiert mit Hydroxylradikalen und beeinflusst so die Lebensdauer von Methan in der Atmosphäre. Dieser Effekt ist aufgrund der geringen Wasserstoffmengen in der Atmosphäre zurzeit vernachlässigbar. Wird Wasserstoff jedoch zukünftig als Energieträger genutzt, könnte sich das ändern.
Knowledge, attitudes and practices of enhanced recovery after surgery among paediatric surgical nurses in China: A Cross‐Sectional study
Authors: Liu Ke‐Xian , Lv Meng , Liu Xiao‐Shu , Wang Hong‐Qin , Chen Zhi‐Min , Xu Hong‐Zhen 
Published: October 2022

AbstractAimTo investigate paediatric surgical nurses' knowledge, attitudes and practices (KAP) regarding enhanced recovery after surgery (ERAS).DesignA cross‐sectional study.MethodsA 34‐question survey was developed. An electronic version of the questionnaire was distributed to nurses working in paediatric surgical departments of 22 tertiary hospitals from 14 provinces of China by means of convenience sampling from February to April 2021. A total of 855 nurses' data was used as the final sample. The statistical analysis included nonparametric test, Spearman′s correlation and multiple linear regression.ResultsThere is still room for improvement regarding the KAP of paediatric surgical nurses, especially in the knowledge of “postoperative recovery” and “preoperative preparation”. The influencing factors of KAP were educational level, geographical region (South, Central, North, Northwest), years of work experience, hospital category (general hospital, women and children′s hospital), and familiarity with ERAS.
A virtual element method‐based positivity‐preserving conservative scheme for convection–diffusion problems on polygonal meshes
Authors: Sheng Meihua , Yang Di , Gao Zhiming 
Published: October 2022

AbstractIn this paper, we propose a positivity‐preserving conservative scheme based on the virtual element method (VEM) to solve convection–diffusion problems on general meshes. As an extension of finite element methods to general polygonal elements, the VEM has many advantages such as substantial mathematical foundations, simplicity in implementation. However, it is neither positivity‐preserving nor locally conservative. The purpose of this article is to develop a new scheme, which has the same accuracy as the VEM and preserves the positivity of the numerical solution and local conservation on primary grids. The first step is to calculate the cell‐vertex values by the lowest‐order VEM. Then, the nonlinear two‐point flux approximations are utilized to obtain the nonnegativity of cell‐centered values and the local conservation property. The new scheme inherits both advantages of the VEM and the nonlinear two‐point flux approximations. Numerical results show that the new scheme can reach the optimal convergence order of the virtual element theory, that is, the second‐order accuracy for the solution and the first‐order accuracy for its gradient. Moreover, the obtained cell‐centered values are nonnegative, which demonstrates the positivity‐preserving property of our new scheme.
Robust H∞ control for fractional order singular systems 0 < α < 1 with uncertainty
Authors: Li Bingxin , Zhao Xin 
Published: October 2022

AbstractThis article studies robust control for fractional order singular systems (FOSS) with uncertainty. First, the condition based on the linear matrix inequality (LMI) is obtained for fractional order systems with in Corollary 1. Compared with existing results, by using two matrices to replace the complex matrix, the condition is easier to solve. Based on Corollary 1, the condition of control based on non‐strict LMI for FOSS without uncertainty is proposed. The strict LMI‐based conditions of control are improved to overcome the equality constraints. Finally, the LMI‐based conditions of robust control are proposed for FOSS. Four examples are shown to illustrate the effectiveness of the method.
Discrete‐time dynamic event‐triggered H∞ control of uncertain neural networks subject to time delays and disturbances
Authors: Huong Dinh Cong 
Published: October 2022

AbstractThe event‐triggered control problem for uncertain neural networks subject to time‐varying delays and disturbances was considered in this article. A method based on a novel discrete‐time dynamic event‐triggered mechanism and an event‐triggered control is proposed to solve the problem of event‐triggered control for the considered neural networks. By employing the Lyapunov–Krasovskii functional method, the Cauchy matrix inequality, and the Schur complement lemma, we derive a sufficient condition to guarantee the event‐triggered control problem is solved. This sufficient condition is formed in terms of linear matrix inequalities, which can be effectively solved by using the MATLAB LMI Control Toolbox. Two examples and simulations are provided to illustrate the efficiency of the proposed method.
Increased use of diagnostic testing after increased nuchal translucency: The influence of non‐invasive prenatal testing and chromosomal microarray
Authors: Bunnell Megan E. , Adams Sophie , Pelletier Andrea , Hoffman Sage Yael 
Published: October 2022

AbstractObjectiveThe utilization of non‐invasive prenatal testing (NIPT) and chromosomal microarray (CMA) has significantly altered the options for testing following the diagnosis of an increased nuchal translucency (NT). This study defines the rates of utilization of diagnostic testing in the pre‐NIPT, pre‐CMA, and post‐CMA eras.MethodsWe retrospectively examined NT scans performed in our department from January 2010 to December 2020 and identified all NTs ≥3.0 mm for analysis. We divided our data into three distinct periods (2010–2012, 2013–2016, and 2017–2020) corresponding to our institutional practice shifts in recommending and offering use of NIPT (2013) and CMA (2016), respectively.Results689 patients with NT ≥ 3.0 mm met inclusion criteria in our study, of which 355 (51.5%) individuals underwent diagnostic testing and 334 (48.5%) did not. There was a significant decline in rates of diagnostic testing with NIPT (2013), which has returned to pre‐NIPT levels with the availability of microarray.ConclusionsSince the routine use of CMA (2016), the rates of diagnostic testing for increased NT have returned to pre‐NIPT levels. This study validates data suggesting an initial decline in the rates of diagnostic testing following abnormal NT but suggests that the decline may be reversing in the post‐CMA era due to a rise in rates of chorionic villus sampling.
The impact of maternal and geographical factors on the uptake of non‐invasive prenatal testing: A retrospective cohort study
Authors: Tweneboa Kodua Ama Adutwumwaa , Fell Deshayne Blayre , Armour Christine , Dougan Shelley , Bellai‐Dussault Kara , Little Julian 
Published: October 2022

AbstractObjectivesThe objectives of this study were to investigate recent trends in non‐invasive prenatal testing (NIPT) utilisation, including factors associated with geographical variation, and to determine whether maternal or regional characteristics are associated with uptake the of NIPT.MethodsThis retrospective cohort study included pregnant individuals in Ontario with an expected date of delivery from August 1st, 2016 to March 31st, 2020. Modified Poisson regression was used to estimate rate ratios for NIPT use adjusted for maternal and healthcare covariates.ResultsWe found substantial variation in NIPT uptake between regions within the province. The highest uptake was found in urban areas, highest quintile of neighbourhood income and education, for those who were ≥40 years of age and had a history of previous aneuploidy, for those with a prenatal care visit in the first trimester, multiple pregnancy, multigravidity and body mass index within the normal range (18.5–24.9 kg/m2).ConclusionOur study demonstrated significant regional and maternal differences in NIPT uptake across Ontario. Given the large sample size and diverse population, our study may have implications for other jurisdictions with large, socio‐demographically and geographically diverse populations.