bluuebunny/crossref_metadata_2025_split huggingface dataset:
Parahydrogen‐Induced Polarization of Diethyl Ether Anesthetic
Authors: Ariyasingha Nuwandi M. , Joalland Baptiste , Younes Hassan R. , Salnikov Oleg G. , Chukanov Nikita V. , Kovtunov Kirill V. , Kovtunova Larisa M. , Bukhtiyarov Valerii I. , Koptyug Igor V. , Gelovani Juri G. , Chekmenev Eduard Y. 
Published: July 2020

AbstractThe growing interest in magnetic resonance imaging (MRI) for assessing regional lung function relies on the use of nuclear spin hyperpolarized gas as a contrast agent. The long gas‐phase lifetimes of hyperpolarized 129Xe make this inhalable contrast agent acceptable for clinical research today despite limitations such as high cost, low throughput of production and challenges of 129Xe imaging on clinical MRI scanners, which are normally equipped with proton detection only. We report on low‐cost and high‐throughput preparation of proton‐hyperpolarized diethyl ether, which can be potentially employed for pulmonary imaging with a nontoxic, simple, and sensitive overall strategy using proton detection commonly available on all clinical MRI scanners. Diethyl ether is hyperpolarized by pairwise parahydrogen addition to vinyl ethyl ether and characterized by 1H NMR spectroscopy. Proton polarization levels exceeding 8 % are achieved at near complete chemical conversion within seconds, causing the activation of radio amplification by stimulated emission radiation (RASER) throughout detection. Although gas‐phase T1 relaxation of hyperpolarized diethyl ether (at partial pressure of 0.5 bar) is very efficient, with T1 of ca. 1.2 second, we demonstrate that, at low magnetic fields, the use of long‐lived singlet states created via pairwise parahydrogen addition extends the relaxation decay by approximately threefold, paving the way to bioimaging applications and beyond.
N,N‐Diacylaminals as Emerging Tools in Synthesis: From Peptidomimetics to Asymmetric Catalysis
Authors: López Rosa , Palomo Claudio 
Published: July 2020

AbstractN,N‐Diacylaminals are flexible molecular scaffolds that have commonly been utilized as amide surrogates in peptidomimetics. The singularities of this motif as an N‐acyl imine equivalent and as hydrogen‐bond donor have recently opened new synthetic opportunities, especially in the field of asymmetric catalysis. This concept article highlights this diverse synthetic potential and provides the elements necessary for further developments.
Shedding Light on the Origin of Solid‐State Luminescence Enhancement in Butterfly Molecules
Authors: Sánchez‐Ruiz Antonio , Rodríguez‐López Julián , Garzón‐Ruiz Andrés , Jiménez‐Pulido Sonia B. , Illán‐Cabeza Nuria A. , Navarro Amparo , García‐Martínez Joaquín C. 
Published: July 2020

AbstractDifferent molecular strategies have been carefully evaluated to produce solid‐state luminescence enhancement (SLE) in compounds that show dark states in solution. A set of α‐phenylstyrylarene derivatives with a butterfly shape have been designed and synthesised, for the first time, with the aim of improving the solid‐state fluorescence emission of their parent styrylarene compounds. Although these butterfly molecules are not fluorescent in solution, one of them (1,2,4,5‐tetra(α‐phenylstyryl)benzene) exhibits a fluorescence quantum yield as high as 68 % in a drop‐cast sample and 31 % in its crystalline form. In contrast, 1,3,5‐tris(α‐phenylstyryl)benzene and 4,6‐bis(α‐phenylstyryl)pyrimidine do not show SLE. A range of fluorescence spectroscopy experiments and DFT calculations were carried out to unravel the origin of different photophysical behaviour of these compounds in the solid state. The results indicate that a rational strategy to control the SLE effect in luminogens depends on a delicate balance between molecular properties and inter‐/intramolecular interactions in the solid state.
Superoxide Anion Disproportionation Induced by Li+ and H+: Pathways to 1O2 Release in Li−O2 Batteries
Authors: Pierini Adriano , Brutti Sergio , Bodo Enrico 
Published: July 2020

AbstractWe explore the disproportionation reaction of superoxide anions in the presence of H+ and Li+ cations with high quality multiconfigurational ab‐initio methods. This reaction is of paramount importance in Li−O2 battery chemistry as it represents the source of a major degrading impurity, singlet molecular oxygen. For the first time, the thermodynamic and kinetic data of the reaction are drawn from an accurate theoretical model where the electronic structure of the reactant and products is treated at the necessary level of theory. Overall, the H+ catalyzed O2−+O2− disproportionation follows a very efficient thermodynamic and kinetic reaction path leading to neutral 3O2, 1O2 and peroxide anions. On the contrary, we have found that the Li+ catalysis promotes only the release of 3O2 whereas the 1O2 formation is energetically unfeasible at room temperature.
Comparison of Functionalized Lithium Dihydrobis(azolyl)borates with Their Corresponding Azolates as Environmentally Friendly Red Pyrotechnic Coloring Agents
Authors: Dufter Alicia M. W. , Klapötke Thomas M. , Rusan Magdalena , Schweiger Alexander , Stierstorfer Jörg 
Published: July 2020

AbstractThe recent awareness of the impact of strontium on health has stimulated research efforts on lithium‐based red pyrotechnic colorants. We have previously shown lithium dihydrobis(azolyl)borates to be promising candidates due to their favorable adjustment to a reductive and low‐temperature flame atmosphere. These compounds are assumed to be sufficiently stable only if the pKa values of the heterocycles are between 5 and 20. Apart from their acidities, functionalization of 1H‐tetrazole and 1H‐pyrazole with nitro or amino groups, respectively, tailors the oxygen balances of the resulting Lewis acid base adducts to enhance the fuel‐rich flame environment or to make them oxidizing agents. This work determines whether the lithium salts of dihydrobis(3‐nitropyrazol‐1‐yl)borate and dihydrobis(5‐aminotetrazol‐1‐yl)borate are suitable replacements for strontium‐containing color imparters. Furthermore, the influence of potentially green‐light‐producing boron is evaluated by comparing the emissions of the lithium borates and the corresponding lithium azolates.
Low‐Pressure Photoionization in a Dual‐Ion Funnel Injector Coupled to an Orbitrap Mass Spectrometer for Direct Analysis of Human Breath and Head‐Space Sampled Coffee Roasts
Authors: Bookmeyer Christoph , Soltwisch Jens , Röhling Ulrich , Dreisewerd Klaus 
Published: July 2020

AbstractLow‐pressure photoionization (LPPI) is a versatile tool for the mass spectrometric detection of (semi‐)volatile organic compounds, (s)VOC. Here, a dual‐ion funnel MALDI/ESI ion injector was equipped with a direct‐inlet LPPI module. A radio‐frequency (RF) drive enabled the implementation of three Kr discharge lamps in a novel design optimized for efficient photoionization and undisturbed ion trajectories. Supported by expansion and collisional cooling and, optionally, dopant vapor, primarily intact radical ions and protonated molecules were generated. Molecular identification was supported by the high‐resolving power of an Orbitrap mass analyzer. In our proof‐of‐concept study, exhaled human breath and head‐space sampled coffee grounds were characterized with this high‐throughput technique. From breath, a few hundred and for the coffee roasts more than thousand distinct (s)VOC features were recorded. Principal component analysis enabled the differentiation of coffee grounds by origin and roasting protocol.
Determination of immunophenotypic aberrancies provides better assessment of peripheral blood involvement by mycosis fungoides/Sézary syndrome than quantification of CD26− or CD7− CD4+ T‐cells
Authors: Lyapichev Kirill A. , Bah Ismael , Huen Auris , Duvic Madeleine , Routbort Mark J. , Wang Wei , Jorgensen Jeffrey L. , Medeiros L. Jeffrey , Vega Francisco , Craig Fiona E. , Wang Sa A. 
Published: July 2020

AbstractBackgroundBlood involvement by mycosis fungoides (MF)/Sézary syndrome (SS) influences prognosis and therapeutic decisions. MF/SS blood stage is currently determined by absolute CD4 + CD26− or CD4 + CD7‐cell counts, which quantification method may overestimate MF/SS by including CD26− or CD7− normal CD4+ T‐cells, or underestimate disease burden when MF/SS cells show incomplete loss of CD26 and/or CD7. Recently, through the standardization effort led by the International Clinical Cytometry Society (ICCS), recommendation was made to quantify MF/SS by enumerating immunophenotypically aberrant CD4+ T‐cells, rather than CD26− or CD7− in isolation.MethodsWe compared these two quantitation methods in 309 MF/SS patients who had blood samples analyzed by flow cytometry immunophenotyping (FCI) over a 1‐year period.ResultsUsing the European Organization of Research and Treatment of Cancer (EORTC)/International Society for Cutaneous Lymphomas (ISCL) criteria, 221 (71.5%) patients had a blood stage corresponding to B0, 57 (18.4%) to B1, and 31 (10%) to B2. By FCI analysis, a total of 62 patients (20.0%) were found positive for MF/SS. Among EORTC B0 patients, 11/221 (5%) were positive by FCI (false negatives), and among EORTC Stage B1 patients, 35/57 (61%) were negative by FCI (false positives). Regarding patients positive for MF/SS cells by FCI, there was an overall excellent correlation (r = .999, p < .001) between the EORTC/ISCL method and FCI method; however, four (6.5%) patients would have an altered B stage between B0 and B1.ConclusionThe MF/SS cell quantification method using immunophenotypic aberrancies, as recommended by the ICCS, allows to distinguish MF/SS cells from background benign T‐cells and enables for more accurate staging, especially among patients currently being considered to have B0 and B1 stage diseases.
New approaches to quantify social development in rhesus macaques (Macaca mulatta): Integrating eye tracking with traditional assessments of social behavior
Authors: Ryan Amy M. , Murai Takeshi , Lau Allison R. , Hogrefe Casey E. , McAllister A. Kimberley , Carter Cameron S. , Bauman Melissa D. 
Published: July 2020

AbstractThe nonhuman primate provides a sophisticated animal model system both to explore neurobiological mechanisms underlying complex behaviors and to facilitate preclinical research for neurodevelopmental and neuropsychiatric disease. A better understanding of evolutionarily conserved behaviors and brain processes between humans and nonhuman primates will be needed to successfully apply recently released NIMH guidelines (NOT‐MH‐19‐053) for conducting rigorous nonhuman primate neurobehavioral research. Here, we explore the relationship between two measures of social behavior that can be used in both humans and nonhuman primates—traditional observations of social interactions with conspecifics and eye gaze detection in response to social stimuli. Infant male rhesus macaques (Macaca mulatta) serving as controls (N = 14) for an ongoing study were observed in their social rearing groups and participated in a noninvasive, longitudinal eye‐tracking study. We found significant positive relationships between time spent viewing eyes of faces in an eye tracker and number of initiations made for social interactions with peers that is consistent with similar observations in human populations. Although future studies are needed to determine if this relationship represents species‐typical social developmental processes, these preliminary results provide a novel framework to explore the relationship between social interactions and social attention in nonhuman primate models for neurobehavioral development.
Microflow system promotes acetaminophen crystal nucleation
Authors: Nishigaki Akari , Maruyama Mihoko , Numata Munenori , Kanzaki Chisako , Tanaka Shun‐Ichi , Yoshikawa Hiroshi Y. , Imanishi Masayuki , Yoshimura Masashi , Mori Yusuke , Takano Kazufumi 
Published: July 2020

AbstractIt is known that interfaces have various impacts on crystallization from a solution. Here, we describe crystallization of acetaminophen using a microflow channel, in which two liquids meet and form a liquid–liquid interface due to laminar flow, resulting in uniform mixing of solvents on the molecular scale. In the anti‐solvent method, the microflow mixing promoted the crystallization more than bulk mixing. Furthermore, increased flow rate encouraged crystal formation, and a metastable form appeared under a certain flow condition. This means that interface management by the microchannel could be a beneficial tool for crystallization and polymorph control.
A reduced‐order electrochemical model for coupled prediction of state of charge and state of health of lithium ion batteries under constant current‐constant voltage charging conditions
Authors: Dingari Naga Neehar , Mynam Mahesh , Rai Beena 
Published: July 2020

AbstractAccurate and fast prediction of the remaining useful life of lithium (Li) ion batteries is an important requirement for successful electrification of automobiles. Consequently, there is a growing interest in the development of reduced‐order models. The existing reduced‐order electrochemical models can be used to predict battery performance (state of charge [SoC], terminal voltage) when the current through the battery is known a priori. Therefore these models cannot be used for studying the constant voltage (CV) mode of the constant current‐CV (CC‐CV) charging protocol, which is a common battery charging mechanism. In this work, we propose a reduced‐order electrochemical model to estimate the battery SoC under CC‐CV charging conditions, along with an analytical expression to approximate the CV mode charging time. We further propose a framework that accounts for the influence of the battery state of health (SoH) on the battery SoC during an operating cycle and vice‐versa. The proposed framework for estimating the battery SoC and SoH in a coupled manner shows good comparison with a first principles electrochemical model for CC‐CV charging conditions. This model can be used to study battery ageing and it can find applications in real‐time state estimation, charge protocol optimization, and battery design.
Sense of external agency is sustained by multisensory functional integration in the somatosensory cortex
Authors: Piras Federica , Vecchio Daniela , Ciullo Valentina , Gili Tommaso , Banaj Nerisa , Piras Fabrizio , Spalletta Gianfranco 
Published: July 2020

Abstract“Sense of agency” (SoA), the feeling of control for events caused by one's own actions, is deceived by visuomotor incongruence. Sensorimotor networks are implicated in SoA, however little evidence exists on brain functionality during agency processing. Concurrently, it has been suggested that the brain's intrinsic resting‐state (rs) activity has a preliminary influence on processing of agency cues. Here, we investigated the relation between performance in an agency attribution task and functional interactions among brain regions as derived by network analysis of rs functional magnetic resonance imaging. The action‐effect delay was adaptively increased (range 90–1,620 ms) and behavioral measures correlated to indices of cognitive processes and appraised self‐concepts. They were then regressed on local metrics of rs brain functional connectivity as to isolate the core areas enabling self‐agency. Across subjects, the time window for self‐agency was 90–625 ms, while the action‐effect integration was impacted by self‐evaluated personality traits. Neurally, the brain intrinsic organization sustaining consistency in self‐agency attribution was characterized by high connectiveness in the secondary visual cortex, and regional segregation in the primary somatosensory area. Decreased connectiveness in the secondary visual area, regional segregation in the superior parietal lobule, and information control within a primary visual cortex‐frontal eye fields network sustained self‐agency over long‐delayed effects. We thus demonstrate that self‐agency is grounded on the intrinsic mode of brain function designed to organize information for visuomotor integration. Our observation is relevant for current models of psychopathology in clinical conditions in which both rs activity and sense of agency are altered.
Exploring the changes of physicians' behaviour toward informal payment based on Health Transformation Plan in Iran: A qualitative study
Authors: Sakha Minoo Alipouri , Zahirian Moghadam Telma , Ghobadi Hassan , Zandian Hamed 
Published: July 2020

SummaryBy implementation of the Health Transformation Plan (HTP), a revised tariff system for healthcare services was executed in Iran. This study explores the changes in physicians' behaviour in facing informal payment (IP) based on HTP implementation in Iran. We conducted in‐depth semi‐structured interviews with 15 purposefully selected physicians and policy makers to explore the changes (positive, negative and no) in physicians' behaviours with and without the implementation of HTP. The interviews were conducted individually and face to face. The conventional content analysis for data analysis by MAXQDA ver.10 was used. Based on the results, regardless of the HTP implemented, market competitiveness could control physicians' demand for IP. However, unreal tariffs, irregular payments, inflation, expensive healthcare and comparing income with other occupations increase physicians' demand for IP as negative behaviour. This study explored three patterns of physicians' behavioural change because of HTP implementation: 1—positive behavioural change with four factors; 2—negative behavioural changes with two factors; and 3—no behavioural change with four factors. Various factors influenced physicians' behaviour towards IP with and without the HTP. To combat IP more efficiently, we recommend strengthening the HTP's positive interventions, compensation of physicians' target income, enhancing supervision, reducing the gap among various medical specialities and taking a systematic approach with law offenders.
Too much tenure? Nonlinear effects and moderated influences of unit‐level tenure and labor productivity
Authors: Subramony Mahesh , Chadwick Clint 
Published: July 2020

AbstractThis study contributes to human capital resource literature by providing a robust and theoretically grounded examination of the relationship between unit‐level tenure and performance. We (a) posit and test the notion of a positive nonlinear relationship between aggregate tenure and labor productivity and (b) expand the current conceptualizations of unit‐level tenure to examine the joint and interactive effects of aggregate tenure and tenure dispersion on labor productivity. Utilizing time‐lagged data collected from a field‐sample of 514 college bookstores, we report findings suggesting that unit‐level aggregate tenure has a positive but nonlinear relationship with labor productivity such that increasing tenure beyond an optimum point produces diminishing returns. These results are replicated in a second study conducted with a cross‐sectional sample of 727 service organizations in the United States. Further, our findings indicate that tenure dispersion is negatively related to labor productivity but positively moderates the relationship between aggregated tenure and labor productivity.
Improving mother–infant interaction during infant feeding: A randomised controlled trial in a low‐income community in South Africa
Authors: Tomlinson Mark , Rabie Stephan , Skeen Sarah , Hunt Xanthe , Murray Lynne , Cooper Peter J 
Published: July 2020

ABSTRACTBackgroundMaternal–infant feeding interactions are a primary context for engagement between mothers and their infants, and constitute a unique space in which reciprocity, attunement and maternal sensitivity can be expressed. Increasingly, research demonstrates the importance of the psychological and social nature of the feeding context, and how it may be affected by maternal mental state, feeding skills and sensitivity. As such, feeding interactions may provide useful contexts for observations of maternal sensitivity, reflecting well on day‐to‐day maternal sensitivity.Aims and ObjectivesThis paper is a post hoc examination of the impact of an intervention on maternal sensitivity during a feeding interaction when the infants were 6 months old.ParticipantsA total of 449 women consented to participate in the original intervention and were randomly assigned to the intervention or control groups. Mothers and infants were assessed during pregnancy, and then at 2, 6, 12 and 18 months of infant age. At the 6 month follow‐up visit, 79% (354 out of 449) of the participants were retained. Post hoc analyses were conducted on the original sample to determine breastfeeding status. Sixty‐nine percent of the women completed the feeding observation at the 6 months follow‐up visit, of which 47% reported exclusively breastfeeding and 22% reported bottle‐feeding.ResultsResults demonstrated that during a feeding interaction, maternal sensitivity was significantly improved among non‐breastfeeding mothers who received the intervention. Particularly, maternal responsiveness to infant cues and synchronous interactions was higher among non‐breastfeeding intervention mothers compared to control group mothers. The results also show that non‐breastfeeding mothers who received the intervention were significantly less intrusive in their interactions with their infants.ConclusionThe intervention had particular beneficial effects for mothers who were not breastfeeding and suggest that the intervention offered a protective effect for non‐breastfeeding mothers.
Brain‐targeted co‐delivery of β‐amyloid converting enzyme 1 shRNA and epigallocatechin‐3‐gallate by multifunctional nanocarriers for Alzheimer's disease treatment
Authors: Lv Lijie , Yang Fan , Li He , Yuan Jiuli 
Published: July 2020

AbstractProgressive memory loss and cognitive dysfunction are hallmark clinical features of Alzheimer's disease (AD). As a possible treatment for AD, we developed an epigallocatechin‐3‐gallate (EGCG) and β‐site amyloid precursor protein (APP) cleaving enzyme 1 antisense (BACE1‐AS) shRNA‐encoded plasmid. The plasmid was loaded on to RVG29 peptide‐targeted multifunctional nanoparticles (NPs) (REGS‐PN). The polymeric NPs were characterized by flow cytometry, biocompatibility assay, pharmacokinetic analysis, Western blot analysis, and the Morris water maze (MWM) test. The differences in plasma and brain NP accumulation following intravenous administration showed a significantly longer circulation time for EGS‐PN and REGS‐PN in the blood stream. In contrast, free EGCG was rapidly eliminated from the circulation. REGS‐PM successfully travelled through the blood–brain barrier and was present at a higher concentration in the brain compared with both non‐targeted NPs and free EGCG. REGS‐PN administration to APPswe/PS1dE9 double transgenic mice (APP/PS1 mice) resulted in downregulation of the key enzyme in amyloid‐β formation (BACE1) and amyloid beta, indicating synergistic therapeutic activity. The MWM test revealed that simultaneous delivery of a therapeutic gene and EGCG (REGS‐PN) remarkably improved the spatial learning and memory capabilities of APP/PS1 mice as well as wild type mice compared with the free EGCG‐treated group. With these results, we propose that co‐delivery of a therapeutic gene (shRNA) and EGCG in a multifunctional nanocarrier could achieve higher therapeutic concentrations in the brain and could be an excellent strategy for AD treatment.