bluuebunny/crossref_metadata_2025_split huggingface dataset:
Efficient and Accurate Description of Diels‐Alder Reactions Using Density Functional Theory**
Authors: Loco Daniele , Chataigner Isabelle , Piquemal Jean‐Philip , Spezia Riccardo 
Published: June 2022

AbstractModeling chemical reactions using Quantum Chemistry is a widely used predictive strategy capable to complement experiments in order to understand the intrinsic mechanisms guiding the chemicals towards the most favorable reaction products. However, at this purpose, it is mandatory to use reliable and computationally tractable theoretical methods. In this work, we focus on six Diels‐Alder reactions of increasing complexity and perform an extensive benchmark of middle‐ to low‐cost computational approaches to predict the characteristic reactions energy barriers.We found that Density Functional Theory, using the ωB97XD, LC‐ωPBE, CAM−B3LYP, M11 and MN12SX functionals, with empirical dispersion corrections coupled to an affordable 6‐31G basis set, provides quality results for this class of reactions, at a small computational effort.Such efficient and reliable simulation protocol opens perspectives for hybrid QM/MM molecular dynamics simulations of Diels‐Alder reactions including explicit solvation.
DNA methylation patterns reflect individual's lifestyle independent of obesity
Authors: Klemp Ireen , Hoffmann Anne , Müller Luise , Hagemann Tobias , Horn Kathrin , Rohde‐Zimmermann Kerstin , Tönjes Anke , Thiery Joachim , Löffler Markus , Burkhardt Ralph , Böttcher Yvonne , Stumvoll Michael , Blüher Matthias , Krohn Knut , Scholz Markus , Baber Ronny , Franks Paul W , Kovacs Peter , Keller Maria 
Published: June 2022

AbstractObjectiveObesity is driven by modifiable lifestyle factors whose effects may be mediated by epigenetics. Therefore, we investigated lifestyle effects on blood DNA methylation in participants of the LIFE‐Adult study, a well‐characterised population‐based cohort from Germany.Research design and methodsLifestyle scores (LS) based on diet, physical activity, smoking and alcohol intake were calculated in 4107 participants of the LIFE‐Adult study. Fifty subjects with an extremely healthy lifestyle and 50 with an extremely unhealthy lifestyle (5th and 95th percentiles LS) were selected for genome‐wide DNA methylation analysis in blood samples employing Illumina Infinium® Methylation EPIC BeadChip system technology.ResultsDifferences in DNA methylation patterns between body mass index groups (<25 vs. >30 kg/m2) were rather marginal compared to inter‐lifestyle differences (0 vs. 145 differentially methylated positions [DMPs]), which identified 4682 differentially methylated regions (DMRs; false discovery rate [FDR <5%) annotated to 4426 unique genes. A DMR annotated to the glutamine‐fructose‐6‐phosphate transaminase 2 (GFPT2) locus showed the strongest hypomethylation (∼6.9%), and one annotated to glutamate rich 1 (ERICH1) showed the strongest hypermethylation (∼5.4%) in healthy compared to unhealthy lifestyle individuals. Intersection analysis showed that diet, physical activity, smoking and alcohol intake equally contributed to the observed differences, which affected, among others, pathways related to glutamatergic synapses (adj. p < .01) and axon guidance (adj. p < .05). We showed that methylation age correlates with chronological age and waist‐to‐hip ratio with lower DNA methylation age (DNAmAge) acceleration distances in participants with healthy lifestyles. Finally, two identified top DMPs for the alanyl aminopeptidase (ANPEP) locus also showed the strongest expression quantitative trait methylation in blood.ConclusionsDNA methylation patterns help discriminate individuals with a healthy versus unhealthy lifestyle, which may mask subtle methylation differences derived from obesity.
Efficient deployment of roadside units in vehicular networks using optimization methods
Authors: Lehsaini Mohamed , Gaouar Nihal , Nebbou Tawfiq 
Published: June 2022

SummaryNowadays, vehicles have become more and more intelligent and equipped with highly sophisticated systems. This allows them to communicate with each other and with the roadside units (RSUs). Furthermore, to ensure efficient data dissemination in vehicular ad hoc networks (VANETs), it is recommended that a Vehicle‐to‐Infrastructure (V2I) architecture be chosen where RSUs will be installed at intersections. Nevertheless, it is not advisable to place an RSU at each intersection because of their high cost. It is therefore appropriate to reduce the number of RSUs by choosing locations at intersections that maximize the surface covered of the urban area and minimize the area of overlapping zones. Moreover, deploying an optimal number of RSUs in an urban area meeting the above requirements is an NP‐hard problem since the number of combinations is very high when the number of intersections is very large. For this purpose, we used metaheuristic approaches. The first approach is represented by the standard version of genetic algorithms (GA‐Basic) and its improved version (GA‐Improved) while the second approach is based on the standard version of simulated annealing (SA‐Basic) and its improved version (SA‐Improved). The proposed approaches are evaluated over OMNET++ simulator. The results obtained showed that the GA‐Improved approach deploys a reduced number of RSUs (37.5%) while guaranteeing acceptable routing performance compared to the GA‐Basic, SA‐Basic, and SA‐Improved approaches which deploy 46.25%, 65%, and 52.50%, respectively, for the same routing performance.
Short‐term natural gas consumption prediction based on wavelet transform and bidirectional long short‐term memory optimized by Bayesian network
Authors: Li Zhaoyang , Liu Liang , Qiao Weibiao 
Published: June 2022

AbstractIn the energy structure, natural gas is an important clean energy, and its consumption forecast is of great significance for energy policy formulation, pipeline network planning design, and peak shaving capacity determination. In the field of forecasting, wavelet transform (WT) is widely used to process time series, especially natural gas consumption. However, in the application of the WT, the wavelet's orders and levels are randomly fixed. To solve this problem, this study proposes a hybrid model, which is based on bidirectional long short‐term memory (BiLSTM). In addition, Bayesian networks are used to optimize the hyperparameters of BiLSTM. And the different wavelets' orders and levels are utilized to deal with the daily natural gas consumption (DNLGSCN). When each level of Coiflets wavelets' four and five orders are used to process the DNLGSCN, the fifth level of Coiflets wavelets' four and five orders have the highest prediction accuracy, respectively, which is 0.3318 and 0.1773, taking U1 as an example. Using Symflets wavelet to decompose the DNLGSCN also gives the same result. Compared with the decomposition method (e.g., ensemble empirical mode decomposition), the prediction performance of the above four wavelet decomposition methods is better. The main conclusions are that decomposing the DNLGSCN with the fifth level of Coiflets wavelet's five orders has the best prediction performance.
Construction of three‐dimensional marigold flower‐shaped Ni3V2O8 for efficient solid‐state supercapacitor applications
Authors: Haldar Krishna K. , Biswas Rathindranath , Arya Anil , Ahmed Imtiaz , Tanwar Shweta , Sharma Achchhe Lal 
Published: June 2022

AbstractDevelopment of binary spinel‐type mixed metal oxide and fabrication various morphological heterostructure nanomaterials having two distinct metals paid a wide attention in emerging field. Here, we prepared three‐dimensional (3D) marigold flower‐like Ni3V2O8 structure via a simple and facile technique for electrochemical supercapacitor applications. 3D Ni3V2O8 with thick petals as cathode materials exhibits high specific capacitance of 263.12 F g−1 at a scan rate of 0.5 mA cm−2. The high energy density of 32.98 W h kg−1 at power density of 189.96 W kg−1 is obtained by the cathode formation of marigold flower‐shaped Ni3V2O8, indicating excellent ions accessibility and large charge storage ability of Ni3V2O8 structure. It is also observed that even after 5000 cycles charging‐discharging profile analysis, Ni3V2O8 cathode retains 32% of its initial capacitance along with 100% Coulombic efficiency. This higher capacitance retention strengthens its adoption as a potential candidate for supercapacitor application.
Global patterns of non‐Hodgkin lymphoma in 2020
Authors: Mafra Allini , Laversanne Mathieu , Gospodarowicz Mary , Klinger Paulo , De Paula Silva Neimar , Piñeros Marion , Steliarova‐Foucher Eva , Bray Freddie , Znaor Ariana 
Published: June 2022

AbstractWe evaluated the global patterns of non‐Hodgkin lymphoma (NHL) in 2020 using the estimates of NHL incidence and mortality in 185 countries that are part of the GLOBOCAN 2020 database, developed by the International Agency for Research on Cancer (IARC). As well as new cases and deaths of NHL, corresponding age‐standardized (world) rates (ASR) of incidence and mortality per 100 000 person‐years were derived by country and world region. In 2020, an estimated 544 000 new cases of NHL were diagnosed worldwide, and approximately 260 000 people died from the disease. Eastern Asia accounted for a quarter (24.9%) of all cases, followed by Northern America (15.1%) and South‐Central Asia (9.7%). Incidence rates were higher in men than in women, with similar geographical patterns. While the incidence rates were highest in Australia and New Zealand, Northern America, Northern Europe and Western Europe (>10/100 000 for both sexes combined), the highest mortality rates (>3/100 000) were found in regions in Africa, Western Asia and Oceania. The large variations and the disproportionately higher mortality in low‐ and middle‐income countries can be related to the underlying prevalence and distribution of risk factors, and to the level of access to diagnostic and treatment facilities.
Associations between contraceptive availability and rate of subsequent legal abortions in Colombia: A historical cohort analysis
Authors: Quinteros Baumgart Cibel , Vivas María Mercedes , Ortiz Juliette , Westhoff Carolyn L. , Chavkin Wendy 
Published: June 2022

AbstractObjectiveTo describe factors associated with subsequent abortions in Colombia and evaluate whether high‐efficacy contraceptive availability (IUD) post‐index abortion was associated with higher efficacy contraceptive initiation and fewer subsequent abortions within 2 years.MethodsThe study population comprised patients aged 15–44 years who underwent index abortion in 2017 at four clinics in Bogotá, Colombia. Using charts, we conducted a retrospective cohort study with 2‐year follow‐up (2017–2019) after the index abortion for outcomes of contraceptive initiation and subsequent abortion. We evaluated associations between demographic or clinical characteristics and outcomes using Pearson chi‐square and multivariate logistic regression.ResultsOf 9175 patients with index abortion, 3409 (37.2%) initiated an intrauterine device (IUD) and 467 (5.1%) had a subsequent abortion within the study period (2017–2019). IUD availability (adjusted odds ratio [aOR], 1.64; 95% confidence interval [CI], 1.39–1.93) and insurance use (aOR, 5.03; 95% CI, 4.37–5.78) were associated with high‐efficacy contraceptive initiation; medication abortion was inversely associated (aOR, 0.24; 95% CI, 0.22–0.27). Initiation of no (aOR, 4.94; 95% CI, 3.59–6.80) or moderate‐efficacy (injection: aOR, 4.21 [95% CI, 3.14–5.62]; oral contraceptive pill: aOR, 4.60 [95% CI, 3.21–6.59]) methods were associated with subsequent abortion.ConclusionSubsequent abortion is inversely associated with initiated postabortion contraceptive efficacy, which is modifiable on a systems level by improving access to effective postabortion contraception.
Value of the Copenhagen index in the diagnosis of malignant adnexal tumors: A meta‐analysis
Authors: Yue Xiang , Yue Zhenni , Wang Ying , Dong Zhenjin , Yang Hua , Yue Sifeng 
Published: June 2022

AbstractOvarian cancer is a common gynecological malignant tumor. Early diagnosis is important for the prognosis of patients with ovarian cancer. To evaluate the accuracy of the Copenhagen Index (CPH‐I) in detecting malignant adnexal tumors and to compare the diagnostic accuracy of CPH‐I and the Risk of Ovarian Malignancy Algorithm (ROMA). PubMed, Web of Science, and Cochrane Library databases were used to retrieve eligible studies. The overall sensitivity, specificity, positive likelihood ratio, negative likelihood ratio, diagnostic odds ratio, and area under the (summary receiver operating characteristic) curve (AUC) were 0.81, 0.88, 6.61, 0.22, 30.43, and 0.91, respectively, in diagnosing malignant adnexal tumors. In addition, using ROMA, the sensitivity, specificity, and AUC were 0.83, 0.85, and 0.90, respectively. CPH‐I showed high accuracy in diagnosing malignant adnexal tumors, which could be an alternative method with similar efficacy to ROMA. CPH‐I was more advantageous in diagnosing adnexal tumors in postmenopausal women.
Application of a novel T1 retrospective quantification using internal references (T1‐REQUIRE) algorithm to derive quantitative T1 relaxation maps of the brain
Authors: Hasse Adam , Bertini Julian , Foxley Sean , Jeong Yong , Javed Adil , Carroll Timothy J. 
Published: June 2022

AbstractMost MRI sequences used clinically are qualitative or weighted. While such images provide useful information for clinicians to diagnose and monitor disease progression, they lack the ability to quantify tissue damage for more objective assessment. In this study, an algorithm referred to as the T1‐REQUIRE is presented as a proof‐of‐concept which uses nonlinear transformations to retrospectively estimate T1 relaxation times in the brain using T1‐weighted MRIs, the appropriate signal equation, and internal, healthy tissues as references. T1‐REQUIRE was applied to two T1‐weighted MR sequences, a spin‐echo and a MPRAGE, and validated with a reference standard T1 mapping algorithm in vivo. In addition, a multiscanner study was run using MPRAGE images to determine the effectiveness of T1‐REQUIRE in conforming the data from different scanners into a more uniform way of analyzing T1‐relaxation maps. The T1‐REQUIRE algorithm shows good agreement with the reference standard (Lin's concordance correlation coefficients of 0.884 for the spin‐echo and 0.838 for the MPRAGE) and with each other (Lin's concordance correlation coefficient of 0.887). The interscanner studies showed improved alignment of cumulative distribution functions after T1‐REQUIRE was performed. T1‐REQUIRE was validated with a reference standard and shown to be an effective estimate of T1 over a clinically relevant range of T1 values. In addition, T1‐REQUIRE showed excellent data conformity across different scanners, providing evidence that T1‐REQUIRE could be a useful addition to big data pipelines.
Development and evaluation of time‐resolved fluorescent immunochromatographic assay for quantitative detection of SARS‐CoV‐2 spike antigen
Authors: Xu Buzhou , Tang Hao , Weng Yiming , Jones Valerie Sloane , Luo Shuhong , Cho Chih Yun , Lin Yongping , Fang Jianmin , Song Xuedong , Huang Ruo‐Pan 
Published: June 2022

AbstractBackgroundThe spread of COVID‐19 worldwide caused by the severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) has necessitated efficient, sensitive diagnostic methods to identify infected people. We report on the development of a rapid 15‐minute time‐resolved fluorescent (TRF) lateral flow immunochromatographic assay for the quantitative detection of the SARS‐CoV‐2 spike protein receptor‐binding domain (S1‐RBD).ObjectivesOur objective was to develop an efficient method of detecting SARS‐CoV‐2 within 15 min of sample collection.MethodsWe constructed and evaluated a portable, disposable lateral flow device, which detected the S1‐RBD protein directly in nasopharyngeal swab samples. The device emits a fluorescent signal in the presence of S1‐RBD, which can be captured by an automated TRF instrument.ResultsThe TRF lateral flow assay signal was linear from 0 to 20 ng/ml and demonstrated high accuracy and reproducibility. When evaluated with clinical nasopharyngeal swabs, the assay was performed at >80% sensitivity, >84% specificity, and > 82% accuracy for detection of the S1‐RBD antigen.ConclusionThe new S1‐RBD antigen test is a rapid (15 min), sensitive, and specific assay that requires minimal sample preparation. Critically, the assay correlated closely with PCR‐based methodology in nasopharyngeal swab samples, showing that the detected S1‐RBD antigen levels correlate with SARS‐CoV‐2 virus load. Therefore, the new TRF lateral flow test for S1‐RBD has potential application in point‐of‐care settings.
Therapy service delivery for children with disabilities during COVID‐19: Parent perceptions and implementation recommendations
Authors: Pinkerton Linzy M. , Murphy Ashley , Bruckner Ellie , Risser Heather 
Published: June 2022

AbstractThis study identifies challenges and advantages parents faced in navigating therapy service delivery for their child with disabilities during the COVID‐19 pandemic. As part of an online survey, 171 parents of children with disabilities answered four, free response questions regarding the therapy services their children received during the pandemic. A grounded theory approach was used to identify top challenges, barriers, advantages, and recommendations. Challenges included children's poor response to telehealth services, lack of parent training, and technological challenges. Advantages included fewer barriers to service access and increased family involvement. Parents largely recommended shorter, more frequent teletherapy sessions, and resuming in‐person services. To improve parent engagement in, and the sustainability of, services, parent feedback should inform service delivery design and implementation. Incorporating parent feedback about service delivery can decrease disparities in access and increase parent engagement in child services both generally, and during periods of service disruption.
Quantification of changes in myocardial T1* values with exercise cardiac MRI using a free‐breathing non‐electrocardiograph radial imaging
Authors: Guo Rui , Qi Haikun , Amyar Amine , Cai Xiaoying , Kucukseymen Selcuk , Haji‐Valizadeh Hassan , Rodriguez Jennifer , Paskavitz Amanda , Pierce Patrick , Goddu Beth , Thompson Richard B. , Nezafat Reza 
Published: June 2022

PurposeTo develop and evaluate a free breathing non‐electrocardiograph (ECG) myocardial T1* mapping sequence using radial imaging to quantify the changes in myocardial T1* between rest and exercise (T1*reactivity) in exercise cardiac MRI (Ex‐CMR).MethodsA free‐running T1* sequence was developed using a saturation pulse followed by three Look‐Locker inversion‐recovery experiments. Each Look‐Locker continuously acquired data as radial trajectory using a low flip‐angle spoiled gradient‐echo readout. Self‐navigation was performed with a temporal resolution of ∼100 ms for retrospectively extracting respiratory motion. The mid‐diastole phase for every cardiac cycle was retrospectively detected on the recorded electrocardiogram signal using an empirical model. Multiple measurements were performed to obtain mean value to reduce effects from the free‐breathing acquisition. Finally, data acquired at both mid‐diastole and end‐expiration are picked and reconstructed by a low‐rank plus sparsity constraint algorithm. The performance of this sequence was evaluated by simulations, phantoms, and in vivo studies at rest and after physiological exercise.ResultsNumerical simulation demonstrated that changes in T1* are related to the changes in T1; however, other factors such as breathing motion could influence T1* measurements. Phantom T1* values measured using free‐running T1* mapping sequence had good correlation with spin‐echo T1 values and was insensitive to heart rate. In the Ex‐CMR study, the measured T1* reactivity was 10% immediately after exercise and declined over time.ConclusionThe free‐running T1* mapping sequence allows free‐breathing non‐ECG quantification of changes in myocardial T1* with physiological exercise. Although, absolute myocardial T1* value is sensitive to various confounders such as B1 and B0 inhomogeneity, quantification of its change may be useful in revealing myocardial tissue properties with exercise.
Functional genomics screening identifies aspartyl‐tRNA synthetase as a novel prognostic marker and a therapeutic target for gastric cancers
Authors: Liu Bin , Katoh Hiroto , Komura Daisuke , Yamamoto Asami , Ochi Mieko , Onoyama Takumi , Abe Hiroyuki , Ushiku Tetsuo , Seto Yasuyuki , Suo Jian , Ishikawa Shumpei 
Published: June 2022

AbstractEfficient molecular targeting therapies for most gastric cancers (GCs) are currently lacking, despite GC being one of the most frequent and often devastating malignancies worldwide. Thus, identification of novel therapeutic targets for GC is in high demand. Recent advancements of high‐throughput nucleic acid synthesis methods combined with next‐generation sequencing (NGS) platforms have made it feasible to conduct functional genomics screening using large‐scale pooled lentiviral libraries aimed at discovering novel cancer therapeutic targets. In this study, we performed NGS‐based functional genomics screening for human GC cell lines using an originally constructed 6,399 shRNA library targeting all 2,096 human metabolism genes. Our screening identified aspartyl‐tRNA synthetase (DARS) as a possible candidate for a therapeutic target for GC. In‐house tissue microarrays containing 346 cases of GC combined with public datasets showed that patients with high expression levels of DARS protein exhibited more advanced clinicopathologic parameters and a worse prognosis, specifically among diffuse‐type GC patients. Both in vitro and in vivo experiments concretely evidenced that DARS inhibition achieved robust growth suppression of GC cells. Moreover, RNA sequencing of GC cell lines under shRNA‐mediated DARS knockdown suggested that DARS inhibition exerts its effect through the inactivation of multiple p‐ERK pathways. This MAPK‐related growth suppression by DARS inhibition would also be applicable to other cancers; thus, it is warranted to investigate the expression and clinical significance of DARS in a wide spectrum of malignancies. Taken together, NGS‐based high‐throughput pooled lentiviral screening showed DARS as a novel prognostic marker and a promising therapeutic target for GC. © 2022 The Authors. The Journal of Pathology published by John Wiley & Sons Ltd on behalf of The Pathological Society of Great Britain and Ireland.
A case of G6PD Utrecht associated with β‐thalassemia responding to splenectomy
Authors: Yang Kun , Liu Xiaodong , Chen Kai , Luo Shan , Kong Wenqiang , Huang Wenying , Xiao Jian 
Published: June 2022

AbstractGlucose‐6‐phosphate dehydrogenase (G6PD) deficiency is an X‐linked genetic disease caused by a pathogenic G6PD mutation. An 8‐year‐old Chinese male child was investigated because of chronic nonspherocytic hemolytic anemia (CNSHA) associated with hepatosplenomegaly. Genetic analysis unraveled co‐inheritance of a hemizygous mutation c.1225C>T (p.Pro409Ser) in G6PD (G6PD Utrecht, previously reported only in The Netherlands) and heterozygote HBB mutation c.316‐197C>T (IVS‐Ⅱ‐654 C>T). Because IVS‐Ⅱ‐654 C>T on its own does not cause CNSHA, we believe that the clinical manifestations in this patient are essentially due to the G6PD c.1225C>T mutation. The boy gained transfusion independence after splenectomy.