bluuebunny/crossref_metadata_2025_split huggingface dataset:
Benzo‐Extended Cyclohepta[def]fluorene Derivatives with Very Low‐Lying Triplet States
Authors: Wu Fupeng , Ma Ji , Lombardi Federico , Fu Yubin , Liu Fupin , Huang Zhijie , Liu Renxiang , Komber Hartmut , Alexandropoulos Dimitris I. , Dmitrieva Evgenia , Lohr Thorsten G. , Israel Noel , Popov Alexey A. , Liu Junzhi , Bogani Lapo , Feng Xinliang 
Published: March 2022

AbstractOpen‐shell non‐alternant polycyclic hydrocarbons (PHs) are attracting increasing attention due to their promising applications in organic spintronics and quantum computing. Herein we report the synthesis of three cyclohepta[def]fluorene‐based diradicaloids (1–3), by fusion of benzo rings on its periphery for the thermodynamic stabilization, as evidenced by multiple characterization techniques. Remarkably, all of them display a very narrow optical energy gap (Egopt=0.52–0.69 eV) and persistent stability under ambient conditions (t1/2=11.7–33.3 h). More importantly, this new type of diradicaloids possess a low‐lying triplet state with an extremely small singlet–triplet energy gap, as low as 0.002 kcal mol−1, with a clear dependence on the molecular size. This family of compounds thus offers a new route to create non‐alternant open‐shell PHs with high‐spin ground states, and opens up novel possibilities and insights into understanding the structure–property relationships.
Numerical simulation and instability analysis of particles in liquid–solid concave‐wall jet using DPM‐RSM
Authors: Zhang Jing , Li Xiang , Gong Bin , Li Yaxia , Wang Wei , Wang Shengchang , Wu Jianhua 
Published: March 2022

AbstractThe liquid–solid concave‐wall jet existed in the vertical cylinder separator with tangential inlet; the instability near concave‐wall was the key factor for centrifugal separation. The effects of jet flowrate and wall curvature radius on the instability of solid‐particles were explored by experiment and numerical simulation. The results showed that the separation efficiency of particles decreased with the increase of centrifugal separation factor. The liquid–solid concave‐wall jet flow in separator was unstable in this study. The decay rate of jet maximum velocity on the concave‐wall was larger than that on plane‐wall jet. The ratio of half‐width value to wall curvature radius was about 0.08 at the circumferential direction 90°, which coincided with the critical value of centrifugal instability in strongly concave‐wall jet. The pressure, velocity, and vorticity fluctuated periodically along streamwise direction in separator. The fluctuation period was linearly related to the wall curvature, and the radial range of fluctuation was only half of jet width. The paired longitudinal vortices formed along the flow direction, and the longitudinal vortices merged at length 0.74 m from the inlet cross‐section along circumferential direction. After the position of vortices merged, the particle trajectory oscillated obviously.
SNP‐based heritability and selection analyses: Improved models and new results
Authors: Speed Doug , Kaphle Anubhav , Balding David J. 
Published: March 2022

AbstractComplex‐trait genetics has advanced dramatically through methods to estimate the heritability tagged by SNPs, both genome‐wide and in genomic regions of interest such as those defined by functional annotations. The models underlying many of these analyses are inadequate, and consequently many SNP‐heritability results published to date are inaccurate. Here, we review the modelling issues, both for analyses based on individual genotype data and association test statistics, highlighting the role of a low‐dimensional model for the heritability of each SNP. We use state‐of‐art models to present updated results about how heritability is distributed with respect to functional annotations in the human genome, and how it varies with allele frequency, which can reflect purifying selection. Our results give finer detail to the picture that has emerged in recent years of complex trait heritability widely dispersed across the genome. Confounding due to population structure remains a problem that summary statistic analyses cannot reliably overcome. Also see the video abstract here: https://youtu.be/WC2u03V65MQ
Investigation on the interaction between myricetin and dihydromyricetin with trypsin, α‐chymotrypsin, lysozyme by spectroscopy and molecular docking methods
Authors: Meng Xianxin , Nan Guanjun , Shi Bowen , Li Wanlu , Liu Henglin , Lin Rong , Yang Guangde , Zheng Shaohua 
Published: March 2022

AbstractThe interaction between myricetin and dihydromyricetin with trypsin, α‐chymotrypsin and lysozyme was investigated using multispectral and molecular docking methods. The results of fluorescence quenching revealed that myricetin and dihydromyricetin could quench the intrinsic fluorescence of three different proteinases through a static quenching procedure. The binding constant and number of binding sites at different temperatures were measured. The thermodynamic parameters obtained at different temperatures showed van der Waals interactions and hydrogen bonds played the main roles in the interaction of myricetin with trypsin and lysozyme, hydrophobic force was dominant both in myricetin with α‐chymotrypsin interaction and dihydromyricetin with trypsin and lysozyme interaction, as for the electrostatic forces, it was mainly the driving force in dihydromyricetin binding to α‐chymotrypsin. There was non‐radiative energy transfer between three proteinases and myricetin or dihydromyricetin with high probability. The microenvironment of trypsin, α‐chymotrypsin and lysozyme is changed. The docking studies revealed that myricetin and dihydromyricetin entered the hydrophobic cavity of three proteinases and formed hydrogen bonds. The binding affinity of myricetin or dihydromyricetin is different with the trypsin, α‐chymotrypsin and lysozyme due to the different molecular structure.
Estimation of grain quality parameters in rice for high‐throughput screening with near‐infrared spectroscopy and deep learning
Authors: Ravichandran Prabahar , Viswanathan Sadhasivam , Ravichandran Sridhar , Pan Ya‐Jun , Chang Young K. 
Published: March 2022

AbstractBackground and ObjectivesGrain quality is a complex trait in rice, compared with other staple crops as it is predominantly consumed as a whole grain. Although considered secondary to yield, to align with consumer preferences, breeders are increasingly interested in quality. At the early stages of a breeding program, grain quality‐related traits are often ignored as they are arduous and time‐consuming. Near‐infrared spectroscopy (NIRS) could be a suitable high‐throughput alternative to conventional wet chemistry and image processing‐related methods to be adopted for early screening. This study aims to quantify traits essential for rice breeders such as amylose, chalkiness, length, width, and the length/width ratio in rice samples with NIRS. We used conventional algorithms such as principal component analysis (PCA), partial least square regression (PLSR), multilayer perceptron (MLP), support vector classification (SVC), and linear discriminant analysis (LDA) to compare with the proposed convolutional neural network (CNN) for regression and classification.FindingsOur results showed that the proposed CNN outperformed the conventional models in estimating all traits. Unlike conventional models, CNN models could be developed with raw spectra with minimal to no preprocessing, and along with the transfer‐learning capabilities, the time required for model development could be significantly reduced.ConclusionWe recommend NIRS for quantitative estimation of amylose and chalkiness in rice and rather use classification/categorized estimation for other physical dimension‐related traits such as length and length/width ratio.Significance and NoveltyWe found NIRS to be an appropriate alternative to wet chemistry and image‐based methods for screening lines at the early stages of the breeding program. Estimation of physical parameters such as length and length/width ratio with NIRS is novel and appears reasonable for high‐throughput applications.
Long‐term demographic dynamics of a keystone scavenger disrupted by human‐induced shifts in food availability
Authors: Almaraz Pablo , Martínez Félix , Morales‐Reyes Zebensui , Sánchez‐Zapata José A. , Blanco Guillermo 
Published: March 2022

AbstractScavenging is a key ecological process controlling energy flow in ecosystems and providing valuable ecosystem services worldwide. As long‐lived species, the demographic dynamics of vultures can be disrupted by spatiotemporal fluctuations in food availability, with dramatic impacts on their population viability and the ecosystem services provided. In Europe, the outbreak of bovine spongiform encephalopathy (BSE) in 2001 prompted a restrictive sanitary regulation banning the presence of livestock carcasses in the wild on a continental scale. In long‐lived vertebrate species, the buffering hypothesis predicts that the demographic traits with the largest contribution to population growth rate should be less temporally variable. The BSE outbreak provides a unique opportunity to test for the impact of demographic buffering in a keystone scavenger suffering abrupt but transient food shortages. We studied the 42‐year dynamics (1979–2020) of one of the world's largest breeding colonies of Eurasian griffon vultures (Gyps fulvus). We fitted an inverse Bayesian state‐space model with density‐dependent demographic rates to the time series of stage‐structured abundances to investigate shifts in vital rates and population dynamics before, during, and after the implementation of a restrictive sanitary regulation. Prior to the BSE outbreak the dynamics was mainly driven by adult survival: 83% of temporal variance in abundance was explained by variability in this rate. Moreover, during this period the regulation of population size operated through density‐dependent fecundity and subadult survival. However, after the onset of the European ban, a 1‐month delay in average laying date, a drop in fecundity, and a reduction in the number of fledglings induced a transient increase in the impact of fledgling and subadult recruitment on dynamics. Although adult survival rate remained constantly high, as predicted by the buffering hypothesis, its relative impact on the temporal variance in abundance dropped to 71% during the sanitary regulation and to 54% after the ban was lifted. A significant increase in the relative impact of environmental stochasticity on dynamics was modeled after the BSE outbreak. These results provide empirical evidence on how abrupt environmental deterioration may induce dramatic demographic and dynamic changes in the populations of keystone scavengers, with far‐reaching impacts on ecosystem functioning worldwide.
BOVIDS: A deep learning‐based software package for pose estimation to evaluate nightly behavior and its application to common elands (Tragelaphus oryx) in zoos
Authors: Gübert Jennifer , Hahn‐Klimroth Max , Dierkes Paul W. 
Published: March 2022

AbstractOnly a few studies on the nocturnal behavior of African ungulates exist so far, with mostly small sample sizes. For a comprehensive understanding of nocturnal behavior, the data basis needs to be expanded. Results obtained by observing zoo animals can provide clues for the study of wild animals and furthermore contribute to a better understanding of animal welfare and better husbandry conditions in zoos. The current contribution reduces the lack of data in two ways. First, we present a stand‐alone open‐source software package based on deep learning techniques, named Behavioral Observations by Videos and Images using Deep‐Learning Software (BOVIDS). It can be used to identify ungulates in their enclosure and to determine the three behavioral poses “Standing,” “Lying—head up,” and “Lying—head down” on 11,411 h of video material with an accuracy of 99.4%. Second, BOVIDS is used to conduct a case study on 25 common elands (Tragelaphus oryx) out of 5 EAZA zoos with a total of 822 nights, yielding the first detailed description of the nightly behavior of common elands. Our results indicate that age and sex are influencing factors on the nocturnal activity budget, the length of behavioral phases as well as the number of phases per behavioral state during the night while the keeping zoo has no significant influence. It is found that males spend more time in REM sleep posture than females while young animals spend more time in this position than adult ones. Finally, the results suggest a rhythm between the Standing and Lying phases among common elands that opens future research directions.
Estimation of heart rate variability from heart rate measured with wristwatch‐type heart rate monitor
Authors: Yokoyama Kiyoko , Hayashi Emi , Ito Hisatoshi , Kawahara Yuko 
Published: March 2022

AbstractHF and LF/HF, which are parameters of the frequency domain of the electrocardiogram R‐R interval time series, are general index of the autonomic nervous activity balance. Most wristwatch‐type heart‐rate monitors measure heart rate from sphygmograph and interpolate missing data. These are the causes of reducing the calculation accuracy of LF and HF. The purpose of this study is to propose a method for estimating LF and HF calculated from the ECG R‐R interval time series from the heart‐rate time series at 1‐s intervals measured by a wristwatch‐type heart‐rate monitor. Six hundred and seventy data‐set with a length of 120 s measured simultaneously with an electrocardiogram and a wristwatch‐type heart‐rate monitor during standing cooking operation, up‐right standing, watching slide show in standing posture, and resting supine position were used. Seventy percent dataset were used for modeling, and remaining 30% were used for evaluating model. As a result, the coefficient of determination of LF and HF were 0.441 and 0.467, respectively in the one‐variable polynomial regression model. The coefficient of determination of LF and HF were 0.557 and 0.644, respectively in the multivariable regression model, based on Random Forest and time domain indices.
Cytokine‐induced transient monocyte IL‐7Ra expression and the serum milieu in tuberculosis
Authors: Harelimana Jean De Dieu , Ahor Hubert Senanu , Benner Bastian , Hellmuth Sabine , Adankwah Ernest , Minadzi Difery , Aniagyei Wilfred , Lamptey Millicent Naa Koshie , Arthur Joseph , Yeboah Augustine , Abass Mohammed K. , Debrah Linda Batsa , Owusu Dorcas O. , Mayatepek Ertan , Seyfarth Julia , Phillips Richard O. , Jacobsen Marc 
Published: March 2022

AbstractBacterial components and cytokines induce IL‐7 receptor (IL‐7Rα) expression in monocytes. Aberrant low IL‐7Rα expression of monocytes has been identified as a feature of tuberculosis immunopathology. Here, we investigated the mechanisms underlying IL‐7Rα regulation of monocytes and tuberculosis serum effects on IL‐7Rα expression.Serum samples from tuberculosis patients and healthy controls, cytokine candidates, and mycobacterial components were analyzed for in vitro effects on IL‐7Rα expression of primary monocytes, monocyte‐derived macrophages (MDM), and monocyte cell lines. IL‐7Rα regulation during culture and the role of FoxO1 were characterized.In vitro activation‐induced IL‐7Rα expression in human monocytes and serum samples from tuberculosis patients boosted IL‐7Rα expression. Although pathognomonic tuberculosis cytokines were not associated with serum effects, we identified cytokines (i.e., GM‐CSF, IL‐1β, TNF‐α, IFN‐γ) that induced IL‐7Rα expression in monocytes and/or MDM comparable to mycobacterial components. Blocking of cytokine subsets (i.e., IL‐1β/TNF‐α in monocytes, GM‐CSF in MDM) largely diminished IL‐7Rα expression induced by mycobacterial components. Finally, we showed that in vitro‐induced IL‐7Rα expression was transient and dependent on constitutive FoxO1 expression in primary monocytes and monocyte cell lines.This study demonstrated the crucial roles of cytokines and constitutive FoxO1 expression for transient IL‐7Rα expression in monocytes.
Unpleasant olfactory and gustatory stimuli increase pain unpleasantness in patients with chronic oral burning pain: An exploratory study
Authors: Sandri Angela , Cecchini Maria Paola , Zanini Alice , Nocini Riccardo , Boschi Federico , Zanette Giovanni , Marcon Alessandro , Fiorio Mirta , Tinazzi Michele 
Published: March 2022

AbstractBackgroundDespite mounting evidence for the powerful influence of smell and taste substances in experimental pain, our knowledge of their effects in the clinical context is scarce, especially for patients with chronic oral burning pain. To fill this gap, we investigated the effect of olfactory and gustatory stimuli on pain perception in patients with chronic oral burning pain, a disabling condition that is difficult to manage and treat.MethodsTwenty‐two patients with chronic oral burning pain underwent testing with a variety of olfactory and gustatory substances (pleasant, neutral, unpleasant) in multisensory interaction. The order of testing was randomized. Perception of pain intensity and unpleasantness was evaluated on a numerical rating scale at baseline and immediately after each test trial.ResultsPain unpleasantness but not pain intensity was found to be modulated by chemosensory stimuli. Unpleasant olfactory and gustatory stimuli increased the perception of pain unpleasantness compared to pleasant and neutral stimuli. Pain unpleasantness after unpleasant olfactory and gustatory stimuli correlated with psychological questionnaire subscale scores for distress (CORE‐OM) and emotional awareness (TAS‐20).ConclusionsOur findings suggest a role of unpleasant chemosensory stimuli in increasing the perception of pain unpleasantness in patients with chronic oral burning. The lack of an effect on pain intensity indicates a dissociation between sensory and affective pain components. Future research is needed to further study the association between chemosensory stimuli and emotional and subjective aspects in modulating chronic oral burning pain.SignificanceThis exploratory work suggests that unpleasant smell and taste stimuli may have an adverse effect on the affective component of chronic oral burning pain. Future comprehensive large‐scale research, also applying brain imaging investigations as well as full psychological analysis, is required to better understand the role of smell and taste stimuli on this chronic and disabling pain condition.
Life cycle analysis of greenhouse gas emissions of China's power generation on spatial and temporal scale
Authors: Zhu Xiaonan , Wang Shurong , Wang Lei 
Published: March 2022

AbstractIn this study, the “cradle‐to‐gate” greenhouse gas (GHG) intensities of six types of power generation in China are analyzed using a life cycle assessment approach, including wind power, solar photovoltaic power, nuclear power, hydropower, biomass power, and thermal power. According to the mix of regional power grids in China and GHG intensities of various types of power generation, the GHG intensities of hybrid power on regional power grid scale are calculated. The results show that they are closely corresponding to the grid mix of each region. Besides, the value of northeast China is the highest and the largest variation between regions is about twice. Furthermore, the efforts made by the Chinese government promoting energy shift are expected to accelerate the decrease of the electricity system GHG intensity to 376.9 gCO2‐eq/kW h by 2035, about 51.0% lower than that in 2017. And the total GHG emissions are predicted to reach 4.5 × 109 tCO2‐eq in 2035, while in “below 2°C” scenario this value will decrease to 3.6 × 109 tCO2‐eq. This study compiles the life cycle inventory of China's electricity generation on spatial and temporal scale, and can provide suggestions on the development of regional and national electricity systems.
Energy characteristics of sandstones with different crack angles under true triaxial cyclic loading and unloading
Authors: Hu Huarui , Xia Binwei , Luo Yafei , Peng Jiajun 
Published: March 2022

AbstractThe effect of crack angle on energy evolution during sandstone failure subjected to true triaxial cyclic loading and unloading is of great concern. However, the energy consumed in the crack initiation and compaction process is generally referred to the dissipated energy, which is inaccurate. To reveal the energy law in the breaking process of sandstone, a complex cyclic loading and unloading test is carried out on precast angled sandstone samples by employing the triaxial test system. The area integral methodology is exploited to evaluate the evolution of total energy density, elastic energy density, dissipated energy density, and plastic energy density of the rock samples of different crack angles. The variations of these four energy density levels in terms of the number of loading and unloading cycles and the upper limit of stress are explained and discussed. The obtained results reveal that during the entire cycle of loading and unloading, the variations of the above‐mentioned factors of the rock sample fairly do not rely on the crack angle. The energy density increases with the number of cycles, and the total energy density and elastic energy density significantly increase faster than the consumption mode. The growth rate of the dissipative energy density is greater than that of the plastic energy density. Additionally, the aforementioned four energy quantities grow in a quadratic manner as a function of the upper limit of the loading stress. The releasable elastic energy gradually magnifies by increasing the upper limit of the loading stress. The plasticity density first decreases and then increases, reflecting the change law of the irreversible plastic deformation caused by newly developed cracks in the rock sample. The elastic energy density, the fitting coefficient of the dissipated energy density, and the total energy density are employed to define the characteristic coefficients of the rock energy storage and energy dissipation. The results indicate that the larger the rock crack angle, the stronger the energy storage energy and the weaker the energy dissipation capacity. It also explains that how the strength of the rock sample becomes higher as the crack angle increases.
A universal anisotropic model for a lithium‐ion cylindrical cell validated under axial, lateral, and bending loads
Authors: Song Yihan , Gilaki Mehdi , Keshavarzi Mohammad Mehdi , Sahraei Elham 
Published: March 2022

AbstractLi‐ion batteries are widely used in electric vehicles (EVs) propulsion. Therefore, ensuring their safety under mechanical abuse and accidental loads is a major challenge for the industry. To get a better understanding of the battery behavior in such cases, material calibration and computational modeling of the battery cells are essential. This paper aims to develop a universal homogenized model for an 18,650 cell that can predict cell behavior under both axial and lateral loading cases as well as three‐point bending. Previous homogenized models presented in the literature have covered one or two of these cases, but none have been validated in all these three major loading scenarios. To achieve this, precise shell casing and jellyroll material calibrations were performed. The features included in this universal model are (I) uncoupled calibration of axial and lateral properties for the cylindrical jellyroll from experiments performed in these two loading directions and employment of an anisotropic crushable foam model to simulate these features, (II) using Hill's anisotropic yield criteria and modified Mohr–Coulomb fracture criteria for the shell casing. The universal model developed here was able to predict the response of the cell in all lateral, axial, and bending loading scenarios. A comparison of this model with the previously developed isotropic models shows the special advantage of the new model in cases of axial loading and bending. However, for lateral compression cases, even the isotropic model provides a very close prediction. The experiments used for this study were all performed on fresh discharged cells under quasi‐static loading.