bluuebunny/crossref_metadata_2025_split huggingface dataset:
Sex estimation of teeth at different developmental stages using dimorphic enamel peptide analysis
Authors: Gowland Rebecca , Stewart Nicolas A. , Crowder Kayla D. , Hodson Claire , Shaw Heidi , Gron Kurt J. , Montgomery Janet 
Published: January 2021

AbstractObjectivesThis study tests, for the first time, the applicability of a new method of sex estimation utilizing enamel peptides on a sample of deciduous and permanent teeth at different stages of mineralization, from nonadults of unknown sex, including perinates.Materials and methodsA total of 43 teeth from 29 nonadult individuals aged from 40 gestational weeks to 19 years old were analyzed. The sample included pairs of fully mineralized and just developing teeth from the same individual. The individuals were from four archaeological sites in England: Piddington (1st–2nd centuries AD), Coach Lane, Victoria Gate, and Fewston (all 18th–19th centuries). A method that identifies sex chromosome‐linked isoforms of the peptide amelogenin from human tooth enamel was applied. The method utilizes a minimally destructive acid etching procedure and subsequent nano liquid chromatography tandem mass spectrometry.ResultsIt was possible to determine the sex of 28 of the nonadult individuals sampled (males = 20, females = 8, undetermined = 1). Only one sample failed (CL9), due to insufficient mineralization of the sampled tooth enamel. Data are available via ProteomeXchange with identifier PXD021683.DiscussionSufficient peptide material to determine sex can be recovered even from the crowns of developing perinatal teeth that are not fully mineralized. The minimally destructive and inexpensive (compared to ancient DNA) nature of this procedure has significant implications for bioarchaeological studies of infancy and childhood.
Modeling autosomal dominant Alzheimer's disease with machine learning
Authors: Luckett Patrick H. , McCullough Austin , Gordon Brian A. , Strain Jeremy , Flores Shaney , Dincer Aylin , McCarthy John , Kuffner Todd , Stern Ari , Meeker Karin L. , Berman Sarah B. , Chhatwal Jasmeer P. , Cruchaga Carlos , Fagan Anne M. , Farlow Martin R. , Fox Nick C. , Jucker Mathias , Levin Johannes , Masters Colin L. , Mori Hiroshi , Noble James M. , Salloway Stephen , Schofield Peter R. , Brickman Adam M. , Brooks William S. , Cash David M. , Fulham Michael J. , Ghetti Bernardino , Jack Clifford R. , Vöglein Jonathan , Klunk William , Koeppe Robert , Oh Hwamee , Su Yi , Weiner Michael , Wang Qing , Swisher Laura , Marcus Dan , Koudelis Deborah , Joseph‐Mathurin Nelly , Cash Lisa , Hornbeck Russ , Xiong Chengjie , Perrin Richard J. , Karch Celeste M. , Hassenstab Jason , McDade Eric , Morris John C. , Benzinger Tammie L.S. , Bateman Randall J. , Ances Beau M. ,   for the Dominantly Inherited Alzheimer Network (DIAN)
Published: January 2021

AbstractIntroductionMachine learning models were used to discover novel disease trajectories for autosomal dominant Alzheimer's disease.MethodsLongitudinal structural magnetic resonance imaging, amyloid positron emission tomography (PET), and fluorodeoxyglucose PET were acquired in 131 mutation carriers and 74 non‐carriers from the Dominantly Inherited Alzheimer Network; the groups were matched for age, education, sex, and apolipoprotein ε4 (APOE ε4). A deep neural network was trained to predict disease progression for each modality. Relief algorithms identified the strongest predictors of mutation status.ResultsThe Relief algorithm identified the caudate, cingulate, and precuneus as the strongest predictors among all modalities. The model yielded accurate results for predicting future Pittsburgh compound B (R2 = 0.95), fluorodeoxyglucose (R2 = 0.93), and atrophy (R2 = 0.95) in mutation carriers compared to non‐carriers.DiscussionResults suggest a sigmoidal trajectory for amyloid, a biphasic response for metabolism, and a gradual decrease in volume, with disease progression primarily in subcortical, middle frontal, and posterior parietal regions.
Intramolecular Electric Field Construction in Metal Phthalocyanine as Dopant‐Free Hole Transporting Material for Stable Perovskite Solar Cells with >21 % Efficiency
Authors: Yu Zefeng , Wang Luyao , Mu Xijiao , Chen Chun‐Chao , Wu Yiying , Cao Jing , Tang Yu 
Published: January 2021

AbstractLow conductivity and hole mobility in the pristine metal phthalocyanines greatly limit their application in perovskite solar cells (PSCs) as the hole‐transporting materials (HTMs). Here, we prepare a Ni phthalocyanine (NiPc) decorated by four methoxyethoxy units as HTMs. In NiPc, the two oxygen atoms in peripheral substituent have a modified effect on the dipole direction, while the central Ni atom contributes more electron to phthalocyanine ring, thus efficiently increasing the intramolecular dipole. Calculation analyses reveal the extracted holes within NiPc are mainly concentrated on the phthalocyanine core induced by the intramolecular electric field, and further to be transferred by π‐π stacking space channel between NiPc molecules. Finally, the best efficiency of PSCs with NiPc as dopant‐free HTMs realizes a record value of 21.23 % (certified 21.03 %). The PSCs also exhibit the good moisture, heating and light stabilities. This work provides a novel way to improve the performance of PSCs with free‐doped metal phthalocyanines as HTMs.
Tailoring Electronic Structure and Size of Ultrastable Metalated Metal–Organic Frameworks with Enhanced Electroconductivity for High‐Performance Supercapacitors
Authors: Xia Zhengqiang , Jia Xu , Ge Xi , Ren Chongting , Yang Qi , Hu Jun , Chen Zhong , Han Jing , Xie Gang , Chen Sanping , Gao Shengli 
Published: January 2021

AbstractUtilization of metal–organic frameworks (MOFs) as electrodes for energy storage/conversion is challenging because of the low chemical stability and poor electrical conductivity of MOFs in electrolytes. A nanoscale MOF, Co0.24Ni0.76‐bpa‐200, possessing ultrahigh stability with uncommon semiconductor behavior (σ=4.2×10−3 S m−1) was fabricated. The MOF comprises a robust hydrophobic paddlewheel and an optimized Co/Ni ratio, with consequent control over MOF size and the degree of conjugation of the coligand. A DFT study revealed that appropriate Ni2+ doping reduces the activation energy of the system, thus providing a higher carrier concentration, and the strongly delocalized N‐donor ligand notably increases the metal–ligand orbital overlap to achieve efficient charge migration, leading to continuous through‐bond (‐CoNi‐N‐CoNi‐)∞ conduction paths. These structural features endow the MOF with a good cycling stability of 86.5 % (10 000 cycles) and a high specific capacitance of 1927.14 F g−1 among pristine MOF‐based electrodes.
Synthesis of Ketones by C−H Functionalization of Aldehydes with Boronic Acids under Transition‐Metal‐Free Conditions
Authors: Roscales Silvia , Csáky Aurelio G. 
Published: January 2021

AbstractA method for the synthesis of ketones from aldehydes and boronic acids via a transition‐metal‐free C−H functionalization reaction is reported. The method employs nitrosobenzene as a reagent to drive the simultaneous activation of the boronic acid as a boronate and the activation of the C−H bond of the aldehyde as an iminium species that triggers the key C−C bond‐forming step via an intramolecular migration from boron to carbon. These findings constitute a practical, scalable, and operationally straightforward method for the synthesis of ketones.
Modeling and simulation for the swelling behavior of unvulcanized rubber during the calendering process
Authors: Tian Chulun , Wang Yinlong , Li Zhao , Li Ziran , Wang Yang 
Published: January 2021

AbstractA comprehensive understanding of the swelling behavior of unvulcanized rubber during the calendering process is essential for the design of calendered products. In this work, the quasi‐static cyclic tensile experiments are carried out to investigate mechanical behaviors of unvulcanized rubber, including elasticity, inelasticity, and softening, as well as their strain‐rate dependences. Based on the obtained experimental results, a parallel network model consisting of a rate‐independent hyperelastic network and two rate‐dependent elastic‐viscoplastic networks is developed to characterize the constitutive behaviors of unvulcanized rubber. Then a steady‐state finite element method together with the constitutive model is proposed to explore the swelling behavior of unvulcanized rubber in the calendaring process. The divergence of thickness ratio between the simulation and experimental results is only 3.54%, which verifies the validity of the solution strategy. Besides, the effects of the calendar speeds and widths of unvulcanized rubber on swelling ratios are investigated. The numerical results show that the thickness/width swelling ratios increase/decrease rapidly with speeds from 1 m/min to 6 m/min, then tends to be stable at the speed of more than 6 m/min and widths hardly affect the variation laws of the swelling ratios with speeds.
Prevalence of Systemic Lupus Erythematosus in the United States: Estimates From a Meta‐Analysis of the Centers for Disease Control and Prevention National Lupus Registries
Authors: Izmirly Peter M. , Parton Hilary , Wang Lu , McCune W. Joseph , Lim S. Sam , Drenkard Cristina , Ferucci Elizabeth D. , Dall'Era Maria , Gordon Caroline , Helmick Charles G. , Somers Emily C. 
Published: January 2021

ObjectiveEpidemiologic data on systemic lupus erythematosus (SLE) are limited, particularly for racial/ethnic subpopulations in the US. This meta‐analysis leveraged data from the Centers for Disease Control and Prevention (CDC) National Lupus Registry network of population‐based SLE registries to estimate the overall prevalence of SLE in the US.MethodsThe CDC National Lupus Registry network includes 4 registries from unique states and a fifth registry from the Indian Health Service. All registries defined cases of SLE according to the American College of Rheumatology (ACR) 1997 revised classification criteria for SLE. Case findings spanned either 2002–2004 or 2007–2009. Given the heterogeneity across sites, a random‐effects model was used to calculate the pooled prevalence of SLE. An estimate of the number of SLE cases in the US was generated by applying sex/race‐stratified estimates to the 2018 US Census population.ResultsIn total, 5,417 cases were identified as fulfilling the ACR SLE classification criteria. The pooled prevalence of SLE from the 4 state‐specific registries was 72.8 per 100,000 person‐years (95% confidence interval [95% CI] 65.3–81.0). The prevalence estimate was 9 times higher among females than among males (128.7 versus 14.6 per 100,000), and highest among Black females (230.9 per 100,000), followed by Hispanic females (120.7 per 100,000), White females (84.7 per 100,000), and Asian/Pacific Islander females (84.4 per 100,000). Among males, the prevalence of SLE was highest in Black males (26.7 per 100,000), followed by Hispanic males (18.0 per 100,000), Asian/Pacific Islander males (11.2 per 100,000), and White males (8.9 per 100,000). The American Indian/Alaska Native population had the highest race‐specific SLE estimates, both among females (270.6 per 100,000) and among males (53.8 per 100,000). In 2018, an estimated 204,295 individuals (95% CI 160,902–261,725) in the US fulfilled the ACR classification criteria for SLE.ConclusionA coordinated network of population‐based SLE registries provides more accurate estimates of the prevalence of SLE and the numbers of individuals affected with SLE in the US in 2018.
Entwicklung eines modal basierten Brückenmonitoring‐Systems
Authors: Kohm Mareike , Stempniewski Lothar 
Published: January 2021

AbstractIn den vergangenen Jahren ist das Interesse an modal basierten Überwachungssystemen insbesondere für Brückenkonstruktionen stark gestiegen. Das Ziel ist es, Schädigungsprozesse frühzeitig zu erkennen und die Lebensdauer bestehender Brücken zu verlängern sowie die Instandhaltungskosten zu minimieren. Die modalen Parameter, Eigenfrequenzen und Eigenformen, sind globale Parameter, die von der Steifigkeits‐ und Massenverteilung der Konstruktion abhängen. Unter der Annahme, dass Schädigungsprozesse mit einer Steifigkeitsabnahme einhergehen, ermöglichen sie die Detektion sowie Lokalisierung von geschädigten Bereichen einer Struktur. Im Rahmen dieser Arbeit werden Laborversuche vorgestellt, bei denen die Sensitivität der modalen Parameter gegenüber einer anwachsenden Rissbildung untersucht wurde. Darüber hinaus wurden die vorgeschädigten Stahlbetonbalken mit extern applizierten carbonfaserverstärkten Kunststofflamellen (CFK‐Lamellen) verstärkt und anschließend bis zum Versagen belastet. Es kann eine hohe Sensitivität der modalen Parameter hinsichtlich einer zunehmenden Rissbildung detektiert werden. Des Weiteren kann die Wirkung des Verstärkungssystems erfolgreich anhand der modalen Parameter belegt werden.
Meta‐analysis of diagnostic accuracy studies with multiple thresholds: Comparison of different approaches
Authors: Zapf Antonia , Albert Christian , Frömke Cornelia , Haase Michael , Hoyer Annika , Jones Hayley E. , Rücker Gerta 
Published: January 2021

AbstractMethods for standard meta‐analysis of diagnostic test accuracy studies are well established and understood. For the more complex case in which studies report test accuracy across multiple thresholds, several approaches have recently been proposed. These are based on similar ideas, but make different assumptions. In this article, we apply four different approaches to data from a recent systematic review in the area of nephrology and compare the results. The four approaches use: a linear mixed effects model, a Bayesian multinomial random effects model, a time‐to‐event model and a nonparametric model, respectively. In the case study data, the accuracy of neutrophil gelatinase‐associated lipocalin for the diagnosis of acute kidney injury was assessed in different scenarios, with sensitivity and specificity estimates available for three thresholds in each primary study. All approaches led to plausible and mostly similar summary results. However, we found considerable differences in results for some scenarios, for example, differences in the area under the receiver operating characteristic curve (AUC) of up to 0.13. The Bayesian approach tended to lead to the highest values of the AUC, and the nonparametric approach tended to produce the lowest values across the different scenarios. Though we recommend using these approaches, our findings motivate the need for a simulation study to explore optimal choice of method in various scenarios.
An experience of automated assessment in a large‐scale introduction programming course
Authors: Zampirolli Francisco A. , Borovina Josko João M. , Venero Mirtha L. F. , Kobayashi Guiou , Fraga Francisco J. , Goya Denise , Savegnago Heitor R. 
Published: January 2021

AbstractThe 2020 pandemic imposed new demands on teaching practices to support student's distance learning process. In this context, automated assessment (AA) is a pivotal resource that offers immediate and automatic feedback on students' programming tasks. Although the literature provides several contributions regarding AA of Programming Exercises (PEs), very few works discuss the automatic generation of personalized PE. This study reports our experience in applying a new proposal for AA‐PE in an Introduction to Programming (IP) course for a large group of students. This proposal's key feature is the ability to apply AA‐PE and parameterized unified exams to different programming languages by using the open‐source tools MCTest and Moodle (with virtual programming lab [VPL] plugin). During the first quarter of 2019, teachers of 19 of 44 IP‐FF (face‐to‐face) classes embraced our approach as a component in their pedagogical intervention. These classes achieved a higher pass rate (67.5%) than those that did not adopt our AA solution (59.1%), whereas the standard deviation was quite the same (22.5% and 21.3%, respectively). Additionally, preliminary results revealed a strong linear correlation (r = .93) between the pass rate and the average grade of the AA‐PE. In IP‐BL (blended learning), two classes used our method in the exams, with 171 students and a pass rate of 70.4%. These results corroborate previous works that continuous assessment combined with immediate feedback can contribute to students' learning process.
One‐stage surgery for both hepatic and left ventricular hydatid cysts using transthoracic route
Authors: Lahdhili Hatem , Lajmi Mokhles , Messaoudi Houssem , Ragmoun Wafa , Chenik Slim 
Published: January 2021

AbstractHydatid disease is a major health problem. Multiorgan involvement including the heart and the liver is a very rare presentation. Management of multivisceral hydatidosis through a sole incision should be considered when possible. Median sternotomy is considered in our case.
Eltrombopag and its beneficial role in management of ulcerative Colitis associated with ITP as an upfront therapy case report
Authors: Abdelmahmuod Elabbass A. , Ali Elrazi , Ahmed Mohanad A. , Yassin Mohamed A. 
Published: January 2021

AbstractEltrombopag can be used safely as upfront medication in the management of ulcerative colitis as well as ITP, and it showed a beneficial effect in both disorders.
Is it just a simple pneumonia?
Authors: Ferreira Filipa Coroado , Vasconcelos Andreína , Rabadão Tiago , Teixeira Mariana , Aveiro Marcelo , Rodrigues Bárbara 
Published: January 2021

AbstractPostobstructive pneumonia is a pulmonary infiltrate distal to a bronchial obstruction. It presents a diagnostic challenge, and full attention should be on recognition of this entity, identify, and treating the obstructive lesion and secondary infection. In adults, malignancy is the main cause; however, others etiologies must be investigated.
Optical management in organic photovoltaic devices
Authors: Yang Cheng , Zhao Chao , Sun Yang , Li Qicong , Islam Md. Rasidul , Liu Kong , Wang Zhijie , Qu Shengchun , Wang Zhanguo 
Published: January 2021

AbstractDue to their potentials in light‐weight, flexible, and semitransparent devices, organic photovoltaics are of great significance in the field of renewable energy. However, the narrow intrinsic absorption spectrum of organic materials hinders the full utilization of solar energy. To fabricate a highly efficient opaque solar cell, it is greatly necessary to modify the optical properties of the device to improve light absorption. In addition, the growing interest in building‐integrated photovoltaics drives the development of semitransparent devices. The preparation of semitransparent solar cells with excellent performance imposes high requirements on the high efficiency and appropriate visible light transmittance of effective optical management. In this review, the recent research progress of optical management in organic photovoltaics is reviewed, including the design of light‐absorbing materials, the modification of different layers, adding a light‐trapping structure, and changing the light absorption capabilities of specific materials, so as to provide strategies of how to improve the performance of organic photovoltaic devices and present the prospect of the area.
Luminescent PMMA Films and PMMA@SiO2 Nanoparticles with Embedded Ln3+ Complexes for Highly Sensitive Optical Thermometers in the Physiological Temperature Range**
Authors: Mara Dimitrije , Kaczmarek Anna M. , Artizzu Flavia , Abalymov Anatolii , Skirtach Andre G. , Van Hecke Kristof , Van Deun Rik 
Published: January 2021

AbstractIn recent years, luminescent materials doped with Ln3+ ions have attracted much attention for their application as optical thermometers based on both downshifting and upconversion processes. This study presents research done on the development of highly sensitive optical thermometers in the physiological temperature range based on poly(methyl methacrylate) (PMMA) films doped with two series of visible Ln3+ complexes (Ln3+=Tb3+, Eu3+, and Sm3+) and SiO2 nanoparticles (NPs) coated with these PMMA films. The best performing PMMA film doped with Tb3+ and Eu3+ complexes was the PMMA[TbEuL1tppo]1 film (L1=4,4,4‐trifluoro‐1‐phenyl‐1,3‐butadionate; tppo=triphenylphosphine oxide), which showed good temperature sensing of Sr=4.21 % K−1 at 313 K, whereas for the PMMA films doped with Tb3+ and Sm3+ complexes the best performing was the PMMA[TbSmL2tppo]3 film (L2=4,4,4‐trifluoro‐1‐(4‐chlorophenyl)‐1,3‐butadionate), with Sr=3.64 % K−1 at 313 K. Additionally, SiO2 NPs coated with the best performing films from each of the series of PMMA films (Tb–Eu and Tb–Sm) and their temperature‐sensing properties were studied in water, showing excellent performance in the physiological temperature range (PMMA[TbEuL1tppo]1@SiO2: Sr=3.84 % °C at 20 °C; PMMA[TbSmL2tppo]3@SiO2: Sr=3.27 % °C at 20 °C) and the toxicity of these nanoparticles on human cells was studied, showing that they were nontoxic.
Single‐Point Mutant Inverts the Stereoselectivity of a Carbonyl Reductase toward β‐Ketoesters with Enhanced Activity
Authors: Li Aipeng , Wang Ting , Tian Qing , Yang Xiaohong , Yin Dongming , Qin Yong , Zhang Lianbing 
Published: January 2021

AbstractEnzyme stereoselectivity control is still a major challenge. To gain insight into the molecular basis of enzyme stereo‐recognition and expand the source of antiPrelog carbonyl reductase toward β‐ketoesters, rational enzyme design aiming at stereoselectivity inversion was performed. The designed variant Q139G switched the enzyme stereoselectivity toward β‐ketoesters from Prelog to antiPrelog, providing corresponding alcohols in high enantiomeric purity (89.1–99.1 % ee). More importantly, the well‐known trade‐off between stereoselectivity and activity was not found. Q139G exhibited higher catalytic activity than the wildtype enzyme, the enhancement of the catalytic efficiency (kcat/Km) varied from 1.1‐ to 27.1‐fold. Interestingly, the mutant Q139G did not lead to reversed stereoselectivity toward aromatic ketones. Analysis of enzyme–substrate complexes showed that the structural flexibility of β‐ketoesters and a newly formed cave together facilitated the formation of the antiPrelog‐preferred conformation. In contrast, the relatively large and rigid structure of the aromatic ketones prevents them from forming the antiPrelog‐preferred conformation.
(o‐Phenylenediamino)borylstannanes: Efficient Reagents for Borylation of Various Alkyl Radical Precursors
Authors: Suzuki Kensuke , Nishimoto Yoshihiro , Yasuda Makoto 
Published: January 2021

AbstractInvited for the cover of this issue are Kensuke Suzuki, Yoshihiro Nishimoto and Makoto Yasuda from Osaka University. The image depicts a circus trapeze act, with different elements of the picture representing components of the borylation reaction reported in this work. Read the full text of the article at 10.1002/chem.202004692.
Design, Synthesis and Biological Evaluation of Steroidal Glycoconjugates as Potential Antiproliferative Agents
Authors: Du Zhichao , Li Guolong , Ge Haixia , Zhou Xiaoyang , Zhang Jian 
Published: January 2021

AbstractTo systematically evaluate the impact of neoglycosylation upon the anticancer activities and selectivity of steroids, four series of neoglycosides of diosgenin, pregnenolone, dehydroepiandrosterone and estrone were designed and synthesized according to the neoglycosylation approach. The structures of all the products were elucidated by NMR analysis, and the stereochemistry of C20‐MeON‐pregnenolone was confirmed by crystal X‐ray diffraction. The compounds′ cytotoxicity on five human cancer cell lines was evaluated using a Cell Counting Kit‐8 assay, and structure–activity relationships (SAR) are discussed. 2‐deoxy‐d‐glucoside 5 k displayed the most potent antiproliferative activities against HepG2 cells with an IC50 value of 1.5 μM. Further pharmacological experiments on compound 5 k on HepG2 cells revealed that it could cause morphological changes and cell‐cycle arrest at the G0/G1 phase and then induced the apoptosis, which might be associated with the enhanced expression of high‐mobility group Box 1 (HMGB1). Taken together, these findings prove that the neoglycosylation of steroids could be a promising strategy for the discovery of potential antiproliferative agents.