bluuebunny/crossref_metadata_2025_split huggingface dataset:
Monte Carlo methods for estimating Mallows's Cp and AIC criteria for PLSR models. Illustration on agronomic spectroscopic NIR data
Authors: Lesnoff Matthieu , Roger Jean‐Michel , Rutledge Douglas N. 
Published: August 2021

AbstractMallows's Cp and Akaike information criterion (AIC) are common criteria for selecting the dimensionality of regression models, as an alternative to cross‐validation (CV) and nonparametric bootstrap. A key parameter in the calculation of Cp and AIC is the effective number of degrees of freedom of the model, or model complexity (d). Parameter d is generally easy to calculate for linear smoothers, that is, models for which the prediction of the training response y is given by
= S y where S is a projector matrix that does not involve y. Nevertheless, d is more difficult to estimate for nonlinear smoothers, such as partial least squares regression (PLSR). In this article, we present two algorithms for estimating d for PLSR based on Monte Carlo simulation methods (parametric bootstrap and perturbation analysis) and with the particular case of high dimensional data. We compare these Monte Carlo methods to three other algorithms already published. We used the d estimates to compute Cp and AIC and select PLSR model dimensionalities that we then compare to CV. Two real and heterogeneous agronomic near infrared (NIR) datasets were considered as examples.
Bifunctional Fluorophosphonium Triflates as Intramolecular Frustrated Lewis Pairs: Reversible CO2 Sequestration and Binding of Carbonyls, Nitriles and Acetylenes
Authors: Guo Chun‐Xiang , Schwedtmann Kai , Fidelius Jannis , Hennersdorf Felix , Dickschat Arne , Bauzá Antonio , Frontera Antonio , Weigand Jan J. 
Published: August 2021

AbstractElectrophilic fluorophosphonium triflates bearing pyridyl (3[OTf]) or imidazolyl (4[OTf])‐substituents act as intramolecular frustrated Lewis pairs (FLPs) and reversibly form 1 : 1 adducts with CO2 (5+ and 6+). An unusual and labile spirocyclic tetrahedral intermediate (72+) is observed in CO2‐pressurized (0.5–2.0 bar) solutions of cation 4+ at low temperatures, as demonstrated by variable‐temperature NMR studies, which were confirmed crystallographically. In addition, cations 3+ and 4+ actively bind carbonyls, nitriles and acetylenes by 1,3‐dipolar cycloaddition, as shown by selected examples.
Segregated Protein–Cucurbit[7]uril Crystalline Architectures via Modulatory Peptide Tectons
Authors: Ramberg Kiefer O. , Guagnini Francesca , Engilberge Sylvain , Wrońska Małgorzata A. , Rennie Martin L. , Pérez Javier , Crowley Peter B. 
Published: August 2021

AbstractOne approach to protein assembly involves water‐soluble supramolecular receptors that act like glues. Bionanoarchitectures directed by these scaffolds are often system‐specific, with few studies investigating their customization. Herein, the modulation of cucurbituril‐mediated protein assemblies through the inclusion of peptide tectons is described. Three peptides of varying length and structural order were N‐terminally appended to RSL, a β‐propeller building block. Each fusion protein was incorporated into crystalline architectures mediated by cucurbit[7]uril (Q7). A trimeric coiled‐coil served as a spacer within a Q7‐directed sheet assembly of RSL, giving rise to a layered material of varying porosity. Within the spacer layers, the coiled‐coils were dynamic. This result prompted consideration of intrinsically disordered peptides (IDPs) as modulatory tectons. Similar to the coiled‐coil, a mussel adhesion peptide (Mefp) also acted as a spacer between protein–Q7 sheets. In contrast, the fusion of a nucleoporin peptide (Nup) to RSL did not recapitulate the sheet assembly. Instead, a Q7‐directed cage was adopted, within which disordered Nup peptides were partially “captured” by Q7 receptors. IDP capture occurred by macrocycle recognition of an intrapeptide Phe‐Gly motif in which the benzyl group was encapsulated by Q7. The modularity of these protein–cucurbituril architectures adds a new dimension to macrocycle‐mediated protein assembly. Segregated protein crystals, with alternating layers of high and low porosity, could provide a basis for new types of materials.
Inherently chiral dialkyloxy‐calix[4]arene acetic acids as enantiodiscriminating additives for high‐performance liquid chromatography separation of d,l‐amino acids
Authors: Kalchenko Olga I. , Trybrat Oleksandr O. , Yesypenko Oleksandr A. , Dyakonenko Viktoriya V. , Shishkina Svitlana V. , Kalchenko Vitali I. 
Published: August 2021

AbstractInherently chiral dialkyloxy‐calix[4]arene acetic acids with asymmetric placement of substituents on the lower rim of the macrocycle were first studied as enantiodiscriminating additives to the mobile phase MeCN/H2O/HCOOH (75/25/0.02 by volume) in the high‐performance liquid chromatography (HPLC) separation of d,l‐alanine and d,l‐valine on the achiral stationary phase ZORBAX Original CN. The dependence of enantio‐binding properties on the position of alkyl groups is demonstrated. The highest resolution (1.65) and enantioselectivity (1.80) were obtained for the 1,2‐dipropyloxy‐calix[4]arene acetic acid.
Modified Smith predictor‐based P‐PD control for pure integrating delay dominated processes
Authors: Karan Somak , Dey Chanchal 
Published: August 2021

AbstractModified Smith predictor (MSP) with P (proportional)‐PD (proportional‐derivative) control methodology is designed for pure integrating processes with time delay (IPTD). Industrial processes such as liquid supply to the large storage, fractional distillation, and superheated steam flow to turbine are found to be integrating in nature with dominant time delay. The proposed P‐PD control strategy ascertains the desired closed loop response. The closed loop time constant () is considered to be the sole tuning parameter for reducing the tuning intricacies of the proposed MSP‐based design. P controller in the forward path is tuned by the internal model control (IMC) technique towards enhanced servo tracking. In the feedback path, PD controller parameters are obtained from Routh's stability analysis for improving regulatory responses. Overshoot free set point response is observed and smooth as well as reasonably faster recovery is also found during load fluctuations. Effectiveness of the proposed MSP is validated during closed loop performance and stability analyses in comparison to others' reported dead time compensating methodologies.
L‐asparaginase doses number as a prognostic factor in childhood acute lymphoblastic leukemia: A survival analysis study
Authors: dos Santos Amanda Cabral , dos Santos Julia Maria Bispo , da Costa Lima Elisangela , Land Marcelo Gerardin Poirot 
Published: August 2021

AbstractBackgroundThe survival of children with acute lymphoblastic leukemia (ALL) has improved due to changes in the treatment and the disease diagnosis. A significant advance was the incorporation of asparaginase. However, hypersensitivity reactions are a common cause of early discontinuation of this drug.AimThe proposed study aims to evaluate early interruptions and the influence of the number of asparaginase doses effectively administered on the prognosis of patients with ALL.Methods and ResultsAn observational cohort study was carried out, with retrospective data collection, in medical records. The prognostic variables indicated in the protocol applied were used, and the principal outcomes were 5 years event‐free survival (EFS) and 5 years of overall survival (OS) probability. Statistical analyzes were performed using SPPS 20.0 and R. In Cox's proportional hazards model for EFS and OS, variables of prognostic importance (n = 126 children) were: high‐risk group (HGR), by the protocol classification, and less than 10 doses of asparaginase. The increased risk of events and death in HGR, who did less than 10 doses, was 3.6 and 7 times, respectively. The study did not show statistical significance for the number of asparaginase doses in patients who were not at high risk.ConclusionsWe demonstrated that the early interruption of asparaginase treatment could negatively impact the prognosis of patients with ALL, especially HGR, reinforcing the need for careful diagnosis of reactions and the availability of alternative types of asparaginase.
Universality Near the Gradient Catastrophe Point in the Semiclassical Sine‐Gordon Equation
Authors: Lu Bing‐Ying , Miller Peter 
Published: August 2021

AbstractWe study the semiclassical limit of the sine‐Gordon (sG) equation with below threshold pure impulse initial data of Klaus‐Shaw type. The Whitham averaged approximation of this system exhibits a gradient catastrophe in finite time. In accordance with a conjecture of Dubrovin, Grava, and Klein, we found that in a neighborhood near the gradient catastrophe point, the asymptotics of the sG solution are universally described by the Painlevé I tritronquée solution. A linear map can be explicitly made from the tritronquée solution to this neighborhood. Under this map: away from the tritronquée poles, the first correction of sG is universally given by the real part of the Hamiltonian of the tritronquée solution; localized defects appear at locations mapped from the poles of the tritronquée solution; the defects are proved universally to be a two‐parameter family of special localized solutions on a periodic background for the sG equation. We are able to characterize the solution in detail. Our approach is the rigorous steepest descent method for matrix Riemann‐Hilbert problems, substantially generalizing [5] to establish universality beyond the context of solutions of a single equation. © 2021 Wiley Periodicals LLC.
Implementation of 21st Century Cures Act Expanded Access Policies Requirements
Authors: Kang Sukhun , Chang Sungyong , Ross Joseph S. , Miller Jennifer E. 
Published: August 2021

The US Food and Drug Administration (FDA) expanded access pathway allows patients with life‐threatening or serious conditions to access investigational drugs outside of trials, under certain conditions. The 21st Century Cures Act (“Cures Act”) requires certain drug companies to publicly disclose their expanded access policies. We characterized the proportion of applicable US biopharmaceutical companies, with an oncology related drug, implementing Cures Act requirements for expanded access policies and whether available policies contain the information described in the Act. We found about one‐third of applicable biopharmaceutical companies (32%, 140/423) implemented the Cures Act requirement to have a public expanded access policy. Less than one‐third of public policies contained all described information (31%, 44/140). Larger companies and those with at least one drug receiving an FDA expedited designation (59% vs. 21%; P < 0.001), or at least one FDA‐approved drug (57% vs. 28%; P < 0.001) were more likely to have a public policy. Our results suggest the Cures Act may be having a limited impact on its goals of supporting timely medical decisions and closing informational gaps for patients and doctors around expanded access to investigational oncology therapies, especially for products sponsored by smaller and newer companies.
Green certification and organizational attractiveness: The moderating role of firm ownership
Authors: Guillot‐Soulez Chloé , Saint‐Onge Sylvie , Soulez Sébastien 
Published: August 2021

AbstractAt a time of critical talent shortages and environmental challenges, it is necessary to increase understanding of how green employer certification (GEC), as an ethical market signal, affects job seekers' perceptions. This study examines whether the relationship between GEC in recruitment advertisements and organizational attractiveness is mediated by firms' perceived prestige and person‐organization (PO) fit and if it varies according to firm ownership (i.e., investor‐owned vs. member‐owned). Results from a controlled online experiment firstly show that the communication of GEC has an indirect positive influence on organizational attractiveness via the mediating effects of perceived prestige and perceived PO fit. Secondly, depending upon firm ownership, people interpret the same certification differently: the communication of GEC thus has an indirect influence on organizational attractiveness and significantly improves firms' perceived prestige and PO fit among member‐owned firms but not among investor‐owned firms. Hence, practitioners should consider the value of including environmental certification in their recruitment advertising strategy while considering the issue of firm ownership.
Utilization of Plastic Wastes for Sustainable Environmental Management: A Review
Authors: Kumar Sunil , Singh Ekta , Mishra Rahul , Kumar Aman , Caucci Serena 
Published: August 2021

AbstractThe advancement and modernization of industries have provided numerous benefits to human life including diversification of manufacturing a wide range of products made from plastic materials, thereby leading to the generation of huge quantities of plastic waste. Owing to the increasing issues related with plastic waste, recycling methods have attracted much interest. Recycling not only protects the environment and resources for future generations but also reduces energy consumption and greenhouse gas emissions. A wide range of valuable products including char, oil, fuels, sorbent materials, and chemicals can be obtained through different techniques. This Review highlights various sustainable research avenues and potential routes to reduce the environmental impact of plastic waste based on both traditional and potential approaches for its utilization.
Precopulatory oral sex contact plays an important role in copulatory success in a cryptic desert beetle
Authors: Qin Xinghu , Yang Jinshu , Ma Jingchuan , Lock Thomas Ryan , Wang Guangjun , Zhang Zehua 
Published: August 2021

AbstractPrecopulatory courtship plays an essential role in the insemination process and influences postcopulatory behavior between males and females. Male precopulatory oral stimulation of female genitals is rare for invertebrates. Here, we describe an intriguing oral sexual courtship in a cryptic desert beetle Platyope mongolica Faldermann. The males repeatedly contact the female's genitals using their mouths to gain consent to mate. Furthermore, the rate at which males contact the female's genitals relates to the copulation success in a series of observations. However, interference in oral sexual contacts decreased the proportion of successful copulation. Further no‐choice tests found homosexual behavior between males with antenna removed. We report the precopulatory oral sexual behavior and its important role for copulation success in P. mongolica for the first time. These findings highlight the significance of oral sexual courtship in sexual selection.
Ecosystem functions in degraded riparian forests of southeastern Kenya
Authors: Habel Jan Christian , Ulrich Werner 
Published: August 2021

AbstractSpecies community structures shape ecosystem functions, which are mostly stronger pronounced in intact than in degraded environments. Riparian forests in semiarid Africa provide important habitats for endangered plant and animal species and provide various ecosystem functions, that is, services to people settling along these streams. Most of these riparian forests are severely disturbed by human activities and dominated by invasive exotic plant species in the meanwhile. Thus, ecosystem functions are negatively influenced. While most studies have analyzed a specific metric to measure the degree of ecosystem function, little is known about how strongly different ecosystem functions respond to anthropogenic disturbances in parallel. In this study, we analyzed a set of four proxies of ecosystem functions, ground‐dwelling arthropod abundances, pollination, seed dispersal, and predation, along a highly disturbed riparian forest in southeastern Kenya. We assessed the land cover and land use manually and with an Unmanned Aerial Vehicle. Our data show that ecosystem functions respond differently to vegetation cover, human disturbances, and the availability of the invasive exotic shrub Lantana camara. The occurrence of representatives from the groups Saltatoria and Formicidae profits from heterogeneous habitat structures and natural riparian forest, while representatives of the Araneae profit from high proportion of agricultural fields. In general, predation is higher in mixed land use and natural riparian forest, while pollination and seed dispersal showed no significant trend in regard on land coverage. Along with this, predation also increased with rising proportion of natural riparian forest, while the proportion of agricultural land negatively affects predation, but in parallel showed a slightly significant positive trend with seed dispersal. Human disturbances and the occurrence of the invasive exotic L. camara shrub did not significantly affect our metrics of ecosystem functioning, except of the negative impact of human disturbances on pollinators. In conclusion, our results underpin that ecosystem functions respond highly variable and individually to environmental changes.
Trends, risk factors, and outcomes of post‐operative stroke after heart transplantation: an analysis of the UNOS database
Authors: Alvarez Paulino , Kitai Takeshi , Okamoto Toshihiro , Niikawa Hiromichi , McCurry Kenneth R. , Papamichail Adamantia , Doulamis Ilias , Briasoulis Alexandros 
Published: August 2021

AbstractBackgroundPost‐operative stroke increases morbidity and mortality after cardiac surgery. Data on characteristics and outcomes of stroke after heart transplantation (HTx) are limited.Methods and resultsWe conducted a retrospective analysis of the United Network for Organ Sharing (UNOS) database from 2009 to 2020 to identify adults who developed stroke after orthotropic HTx. Heart transplant recipients were divided according to the presence or absence of post‐operative stroke. The primary endpoint was all‐cause mortality. A total of 25 015 HT recipients were analysed, including 719 (2.9%) patients who suffered a post‐operative stroke. The stroke rates increased from 2.1% in 2009 to 3.7% in 2019, and the risk of stroke was higher after the implantation of the new allocation system [odds ratio 1.29, 95% confidence intervals (CI) 1.06–1.56, P = 0.01]. HTx recipients with post‐operative stroke were older (P = 0.008), with higher rates of prior cerebrovascular accident (CVA) (P = 0.004), prior cardiac surgery (P < 0.001), longer waitlist time (P = 0.04), higher rates of extracorporeal membrane oxygenation (ECMO) support (P < 0.001), left ventricular assist devices (LVADs) (P < 0.001), mechanical ventilation (P = 0.003), and longer ischaemic time (P < 0.001). After multivariable adjustment for recipient and donor characteristics, age, prior cardiac surgery, CVA, support with LVAD, ECMO, ischaemic time, and mechanical ventilation at the time of HTx were independent predictors of post‐operative stroke. Stroke was associated with increased risk of 30 day and all‐cause mortality (hazard ratio 1.49, 95% CI 1.12–1.99, P = 0.007).ConclusionsPost‐operative stroke after HTx is infrequent but associated with higher mortality. Redo sternotomy, LVAD, and ECMO support at HTx are among the risk factors identified.
Solution‐Processable Multi‐Substituted Buckybowls: Synthesis of Diindeno(1,2,3,4‐defg:1’,2’,3’,4’‐mnop)chrysene Derivatives
Authors: Yoshida Naoki , Akasaka Ryuhei , Awakura Yusuke , Amaya Toru , Iwasawa Tetsuo 
Published: August 2021

AbstractPreparative synthesis of a new, soluble, and functionalized buckybowl is described. The precursor of dibenzo[g,p]chrysene having four bromine atoms at two fjord regions undertook palladium‐catalyzed intramolecular cyclization to afford a skeletal buckybowl, namely, diindeno(1,2,3,4‐defg:1’,2’,3’,4’‐mnop)chrysene. The resulting curved scaffold possesses two important substituents: four‐fold alkyls increasing solubility and four‐fold methoxy groups that could be further functionalized. These two features, coupled with the gently curved π‐system, enable general access to solution‐compatible and multi‐functional buckybowl molecules.
Reduced emotion recognition from nonverbal cues in anorexia nervosa
Authors: Blomberg Maximilian , Schlegel Katja , Stoll Linda , Febry Hagen , Wünsch‐Leiteritz Wally , Leiteritz Andreas , Brockmeyer Timo 
Published: August 2021

AbstractObjectiveRecent models of anorexia nervosa (AN) emphasise the role of reduced emotion recognition ability (ERA) in the development and maintenance of the disorder. However, methodological limitations impede conclusions from prior research. The current study tries to overcome these limitations by examining ERA with an audio‐visual measure that focuses strictly on multimodal nonverbal cues and allows to differentiate between ERA for different emotion categories.MethodForty women with AN and 40 healthy women completed the Geneva Emotion Recognition Test. This test includes 83 video clips in which 10 actors express 14 different emotions while saying a pseudo‐linguistic sentence without semantic meaning. All clips contain multimodal nonverbal cues (i.e., prosody, facial expression, gestures, and posture).ResultsPatients with AN showed poorer ERA than the healthy control group (d = 0.71), particularly regarding emotions of negative valence (d = 0.26). Furthermore, a lower body weight (r = 0.41) and longer illness duration (ρ = −0.32) were associated with poorer ERA in the AN group.ConclusionsUsing an ecologically valid instrument, the findings of the study support illness models emphasising poor ERA in AN. Directly addressing ERA in the treatment of AN with targeted interventions may be promising.
Radiative heat transport and unsteady flow in an irregular channel with aggregation kinematics of nanofluid
Authors: Jestine Sandra , Mahanthesh Basavarajappa 
Published: August 2021

AbstractIn this study, an unsteady free convective heat transfer and the laminar flow of incompressible nanoliquid in a wavy channel subjected to the nanoparticles aggregation effects were studied. For the investigation, ethylene glycol‐based nanofluid with titania nanoparticles was used. Here, the role of the nanoparticle aggregation, thermal radiation, applied magnetic field, and internal heat absorption is examined. A semi‐analytical solution of the complicated partial differential equation is obtained by the method of regular perturbation. The effect of several parameters on velocity and temperature profile has been studied. In addition, Nusselt number (Nu) and skin friction are also examined and analyzed with the help of graphs. It has been observed that the velocity profile enhances with aggregation effect than without aggregation effect. The aggregation effects are minimal for smaller volume fraction of nanoparticles. A reverse trend near the wavy wall is visible for all parameters. The magnitude of velocity decreased as an effect of the applied magnetic field, while the magnitude of velocity increased due to radiative heat flux. Furthermore, the heat sink mechanism reduces the magnitude of the nanofluid temperature.