bluuebunny/crossref_metadata_2025_split huggingface dataset:
Benchmarking higher energy collision dissociation (HCD) by investigation of binding energies of gas‐phase host–guest complexes of hemicryptophane cages
Authors: Bayat Parisa , Gatineau David , Lesage Denis , Martinez Alexandre , Cole Richard B. 
Published: August 2022

AbstractSynthesis of host molecules that feature well‐defined characteristics for molecular recognition of guest molecules is often a major aim of synthetic host–guest (H–G) chemistry. A key consideration in evaluating the selectivity of hosts and the affinities of guests is the measurement of binding energies of obtained H–G complexes. In contrast to nuclear magnetic resonance (NMR) or fluorescence measurements that are capable of measuring binding strengths in solution, mass spectrometry offers the opportunity to measure gas‐phase binding energies. Presented in this article is a higher energy collision dissociation (HCD) approach for determining critical energies of dissociation of H–G complexes. Experiments were performed on electrospray ionization (ESI)‐generated H–G pairs in an LTQ‐XL/Orbitrap hybrid instrument. The presented HCD approach requires preliminary calibration of the internal energy distribution of generated ions that was achieved by the use of activation parameters that were known from previous low‐energy collision‐induced dissociation (low‐energy CID) experiments. Internal energy deposition was modeled based on a truncated Maxwell–Boltzmann distribution and characteristic temperature (Tchar). Using this method, critical energies of dissociation were determined for 10 H–G biologically relevant complexes of the heteroditopic hemicryptophane cage host (Host). Obtained results are compared with those found previously by low‐energy CID. The use of this HCD technique is relatively straightforward, although its implementation does require knowledge (or a presumption) about the Arrhenius pre‐exponential factor of the complexes to obtain their critical energies of dissociation.
Diverse variations in middle and high latitudes of the Northern Hemisphere spring phenology sensitivity to diurnal temperature during 1982–2015
Authors: Deng Guorong , Zhang Hongyan , Zhao Jianjun , Guo Xiaoyi , Biniyaz Ehsan , Zhao Hang , Guo Dan , Wu Rihan , Li Hui 
Published: August 2022

AbstractRecent studies have revealed that the influence of diurnal temperature on spring phenology is asymmetric, and the faster night‐time warming in the Northern Hemisphere (NH) has a complex impact on spring phenology. Our understanding from the sensitivity of the start of the growing season (SOS) to daytime (ST_daytime) and night‐time temperatures (ST_night‐time) has urgently needs to be improved. In this study, the SOS sensitivity to diurnal temperature in the middle and high latitudes of the NH (>30°N) from 1982 to 2015 is estimated. The results indicate that although SOS showed stronger sensitivity to daytime than night‐time temperature in most parts of the study areas, the influence of daytime temperature on SOS is decreasing, while the influence of night‐time temperature on SOS is increasing. The variations in ST_daytime and ST_night‐time along the latitude gradient were significantly correlated with the warming rate of the preseason diurnal temperature (p < .01). The SOS between 40°N and 70°N was more sensitive to daytime temperature, while ST_night‐time was higher than ST_daytime at other latitudes due to topography and rapid night‐time warming. On the altitude gradient, the SOS was more sensitive to daytime temperature in areas below 800 and 2,000–4,000 m. ST_night‐time exceeded ST_daytime at other altitudes owing to night‐time warming relief of the severe restrictions on phenological processes and the reduction in frost risk. To reach a comprehensive characterization of the interaction between vegetation and climate systems, the current study suggests more investigation on the response of SOS to diurnal temperature on large scales.
High prevalence of periodontitis in children and adolescents with type 2 diabetes
Authors: Todescan Sylvia M. C. , Schroth Robert J. , Dean Heather , Wicklow Brandy , Michel‐Crosato Edgard , Sellers Elizabeth 
Published: August 2022

AbstractBackgroundThe aim of the present study was to determine the prevalence of periodontitis in children and adolescents with type 2 diabetes, and if poor glycemic control is associated with increasing prevalence of the disease.MethodsThis is a cross‐sectional study involving children and adolescents with type 2 diabetes. A questionnaire related to oral health care history and oral health behaviors was administered to each participant and they then underwent a full‐mouth oral evaluation. In addition, clinical and metabolic parameters were extracted from the clinical chart.ResultsOne hundred and twenty one children and adolescents (8–17 years, 11 months) participated. Overall, 45.5% presented some degree of periodontitis, with 10 (8.3%) mild, 36 (29.8%) moderate, and nine (7.4%) severe. The periodontitis group (PD‐group) had higher mean gingival and plaque indexes, periodontal probing depth, and clinical attachment loss than the group without periodontitis (NoPD‐group) (p<0.05). A statistically significant relationship between the prevalence of periodontitis and glycosylated hemoglobin (HbA1c) was verified in the bivariate (odds ratio [OR] 1.31 [95% CI, 1.13‒1.53], p = 0.001) and multivariate (OR, 1.29 [95% CI, 1.03‒1.61], p = 0.03) analysis. For the adjustment variables, associations were verified for duration of diabetes, age, body mass index z‐score, lack of running water, insulin use, and acanthosis nigricans.ConclusionsChildren and adolescents with type 2 diabetes presented high rates of periodontitis comparable with that seen in previous studies in youth with diabetes. Uncontrolled HbA1c influences prevalence of periodontal disease. The lack of matched control group and radiographs are limitations of the study. Comprehensive periodontal examination is essential for children and adolescents with type 2 diabetes to prevent, identify, and treat periodontitis early.
Effects of ultrasound pretreatment assisted drying methods on drying characteristics, physical and bioactive properties of windfall apples
Authors: Çetin Necati , Sağlam Cevdet 
Published: August 2022

AbstractBACKGROUNDDrying is one of the most important post‐harvest processes in order to ensure that the products harvested in certain periods are consumed throughout the year. In this study, Golden Delicious, Oregon Spur and Granny Smith apple cultivars (fallen apples) were dried in open‐sun, a controlled glasshouse, microwave oven (200 W), hybrid system (100 W + 60 °C), convective greenhouse (70 °C) and freeze‐dryer (−55 °C) with and without ultrasound pretreatments.RESULTSPresent findings revealed that the longest drying duration was observed in freeze‐drying and the shortest in microwave drying. The greatest color change (ΔE) was observed in ultrasound pretreated Oregon Spur apples dried in a controlled glasshouse. The greatest total phenolics (40.08 mg GAE g−1), DPPH (2,2‐diphenyl‐1‐picrylhydrazyl) inhibition activity (46.96%), FRAP (ferric reducing ability of plasma) antioxidant activity (68.01 μg Trolox g−1) and ascorbic acid content (1.52 mg AAE g−1) were observed in open sun‐dried Granny Smith apples without ultrasound pretreatment.CONCLUSIONSGenerally, microwave and hybrid drying yielded better outcomes for bioactive, HMF (5‐hydroxymethyl‐2‐furfural) and drying characteristics of windfall apples. © 2022 Society of Chemical Industry.
Titanium‐based metal‐organic framework MIL‐125(Ti) for the highly selective isolation and purification of immunoglobulin G from human serum
Authors: Chi Zixin , Wu Xi , Zhang Qiqi , Zhai Fengyang , Xu Zesheng , Zhang Dandan , Chen Qing 
Published: August 2022

Titanium‐based metal‐organic framework MIL‐125(Ti) was synthesized by the hydrothermal method of terephthalic acid and tetra butyl titanate in N‐N,dimethylformamide, and methanol. MIL‐125(Ti) was characterized by Fourier‐transform infrared spectroscopy, X‐ray diffraction, thermogravimetric analysis, nitrogen adsorption‐desorption, energy‐dispersive X‐ray spectroscopy, zeta potential, scanning electron microscope, and transmission electron microscopy. The results showed MIL‐125(Ti) could be used as a potential adsorbent for protein separation and purification due to the high specific surface area, high stability, and strong hydrophobicity. As a result, MIL‐125(Ti) had adsorption selectivity for immunoglobulin G, which was due to the hydrogen bond between MIL‐125(Ti) and protein. At pH 8.0, the maximum adsorption efficiency of 0.25 mg MIL‐125(Ti) for 300 μL 100 μg/mL immunoglobulin G was 98.3%, and its maximum adsorption capacity was 232.56 mg/g. The elution efficiency of immunoglobulin G was 92.4% by 0.1% sodium dodecyl sulfate. sodium dodecyl sulfate‐polyacrylamide gel electrophoresis result demonstrated the successful isolation of highly purified immunoglobulin G from the human serum. Therefore, a new method of separation and purification of immunoglobulin G in human serum using titanium‐based metal‐organic framework MIL‐125(Ti) as a solid‐phase adsorbent was established, which broadened the application scope of metal‐organic frameworks.
Associations between parent posttraumatic stress symptoms (PTSS) and later child PTSS: Results from an international data archive
Authors: Silverstein Michael J. , Herress Joanna , Ostrowski‐Delahanty Sarah , Stavropoulos Victoria , Kassam‐Adams Nancy , Daly Brian P. 
Published: August 2022

AbstractThe extant literature indicates that parent and child posttraumatic stress symptoms (PTSS) are associated. However, the magnitude of this association at different time points and in the context of covariates has been difficult to quantify due to the methodological limitations of past studies, including small sample sizes. Using data from the Prospective studies of Acute Child Trauma and Recovery Data Archive, we harmonized participant‐level parent and child data from 16 studies (N = 1,775 parent–child dyads) that included prospective assessment of PTSS during both the acute and later posttrauma periods (i.e., 1–30 days and 3–12 months after exposure to a potentially traumatic event, respectively). Parent and child PTSS demonstrated small‐to‐moderate cross‐sectional, ρs = .22–.27, 95% CI [.16, .32], and longitudinal associations, ρ = .30, CI [.23, .36]. Analyses using actor–partner interdependence models revealed that parent PTSS during the acute trauma period predicted later child PTSS. Regression analyses demonstrated that parent gender did not moderate the association between parent and child PTSS. The findings suggest that parent PTSS during the acute and later posttrauma periods may be one of a constellation of risk factors and indicators for child PTSS.
Electrical/Spectroscopic Stability of Conducting and Biodegradable Graft‐Copolymer
Authors: Da Silva Aruã Clayton , Paschoal Vitor Hugo , Ribeiro Mauro Carlos Costa , de Torresi Susana Inés Córdoba 
Published: August 2022

AbstractDevelopment of conductive and biodegradable graft‐copolymers is decisive for applied electrical biointerfaces. However, to make significant breakthrough in bioelectronics, addressing changing properties while degrading is essential. Herein, the conductive and biodegradable poly(3,4‐ethylenedioxythiophene) and poly(D,L‐lactic acid) copolymer (PEDOT‐co‐PDLLA) submitted to 35 days of degradation in either deionized water or phosphate‐buffered saline (PBS) is reported. Cyclic voltammetry, electrochemical impedance spectroscopy, and Raman microspectroscopy are used to correlate the electrical stability with molecular/structural changes during the degradation process. Two different proportions 1:05 (higher PEDOT content) and 1:50 (lower PEDOT content) are evaluated. The PEDOT‐co‐PDLLA 1:05 presents stable charge storage capacitance (CSC) in PBS for 35 days. PEDOT‐co‐PDLLA 1:50 shows an enhanced CSC when freshly prepared. However, it promptly loses its capacitance. Raman spectroscopy demonstrates that 1:05 as‐prepared shows mostly neutral state. Nonetheless, after 35 days of degradation, both graft‐copolymers show similar spectra, with contributions of oxidized states. Although the increase in oxidized states moieties should improve the conductivity, its dependence on interconnectivity and its relevance to remaining electronically stable, intrinsically related to conductive/biodegradable proportions in as‐prepared graft‐copolymer are demonstrated. This work contributes to a better understanding of the electrical stability of graft‐copolymers for designing smart devices in bioelectronics applications.
Self‐Assembled Patterns in Ferroelectric Polymer Thin Films: Formation and Implications
Authors: Behera Sinay Simanta , Narayan Kavassery Sureswaran 
Published: August 2022

AbstractPatterned piezoelectric polymer films serve as a suitable template for exploring various applications based on the characteristic electrical and optical properties. Here, the large‐area spontaneous pattern formation in relaxor terpolymer, poly(vinylidene difluoride‐trifluoroethylene‐chlorofluoroethelene) (P(VDF‐TrFE‐CFE)) films, is demonstrated using the cost‐effective breath‐figure technique. The experimental parameters allowed for controlling the hemispheroidal patterns, with pore dimensions varying from a few ≈100 nm to ≈ mm range. Due to the increased charge accumulation region, these porous structures exhibit enhanced ferroelectric and piezoelectric responses. Additionally, the refractive index contrast in the patterned structures leads to improved diffused reflection and thermal emittance. Furthermore, in the presence of guest‐dye molecules, the dominant amorphous phase of the patterned films results in higher photoluminescence yield. These features enable patterned films for high‐efficiency piezoelectric generators and passive daytime radiators.
Use of CBCT plus plan robustness for reducing QACT frequency in intensity‐modulated proton therapy: Head‐and‐neck cases
Authors: Yao Weiguang , Zhang Baoshe , Han Dong , Polf Jerimy , Vedam Sastry , Lasio Giovanni , Yi Byongyong 
Published: August 2022

AbstractPurposeAnatomic variation has a significant dosimetric impact in intensity‐modulated proton therapy. Weekly or biweekly computed tomography (CT) scans, called quality assurance CTs (QACTs), are used to monitor anatomic and resultant dose changes to determine whether adaptive plans are needed. Frequent CT scans result in unwanted QACT dose and increased clinical workloads. This study proposed utilizing patient setup cone‐beam CTs (CBCTs) and treatment plan robustness to reduce the frequency of QACTs.MethodsWe retrospectively analyzed data from 27 patients with head‐and‐neck cancer, including 594 CBCTs, 136 QACTs, and 19 adaptive plans. For each CBCT, water‐equivalent thickness (WET) along the pencil‐beam path was calculated. For each treatment plan, the WET of the first‐day CBCT was used as the reference, and the mean WET changes (ΔWET) in each following CBCT was used as the surrogate of proton range change. Using CBCTs acquired prior to a QACT, we predicted the ΔWET on the QACT day by a linear regression model. The impact of range change on target dose was calculated as the predicted ΔWET weighted by the monitor units of each field. In addition, plan robustness was estimated from the robust dose‐volume histograms (DVHs) and combined with ΔWET to reduce QACT frequency. Robustness was estimated from the distance between the DVH curves of the nominal and worst scenarios.ResultsWhen the estimated mean ΔWET was <6.5 mm (or <7.5 mm if the robustness was >95%), the QACT could be skipped without missing any adaptive planning; otherwise a QACT was required. Overall, 41% of QACTs could be eliminated when ΔWET was <6.5 mm and 56% when ΔWET was <7.5 mm, and robustness was >95%. At least one QACT could have been omitted in 25 of the 27 cases under skipping thresholds at ΔWETs <7.5 mm and R > 95%.ConclusionThis study suggests that the number of QACTs can be greatly reduced by calculating range change in patient setup CBCTs and can be further reduced by combining this information with analyses of plan robustness.
Life Cycle Assessment of the Catalytic Pyrolysis of High‐Density Polyethylene (HDPE) and High‐Impact Polystyrene (HIPS)
Authors: Monteiro Alessandra da R. Duailibe , de Miranda Débora Micheline Vaz , da Silva Pinto José Carlos Costa , Soto Jorge Juan 
Published: August 2022

AbstractPollution by plastics constitutes an urgent problem that demands immediate actions, including development of efficient polymer recycling technologies. In this scenario, the catalytic degradation of plastic wastes constitutes a promising technology, as suitable catalysts can be used to perform cracking reactions and controlled plastic degradation, yielding high quality end products. Catalyst investments are expected to be recovered by benefits related to reduction of reaction temperature and time and by manufacture of higher valued products. However, proper environmental assessment of catalyst usage has yet to be performed in most plastics chemical recycling processes. For these reasons, in the present study, life cycle assessment (LCA) based on system expansion methodologies is carried out to determine the environmental impacts of catalytic pyrolysis transformations of high‐impact polystyrene (HIPS) and high‐density polyethylene (HDPE) using zeolite H‐USY (ultrastable Y) and SO4/SnO2 catalysts, respectively, based on actual collected experimental data to represent conversions and yields. Surprisingly, the obtained results indicate that the use of catalysts for plastic waste degradation reactions can be environmentally disadvantageous sometimes, depending on the blend of obtained products. Therefore, the environmental impact of catalysts on plastics chemical recycling should be carefully assessed to avoid problems derived from positive bias, which assumes that the catalytic process is necessarily better than the noncatalytic counterpart. However, the positive impacts of styrene and olefins recovery can indeed contribute with positive environmental performances of both catalytic and non‐catalytic processes, particularly regarding global warming, acidification, human toxicity, ecotoxicity, eutrophication, and ozone layer depletion.
A multidisciplinary‐led early arthritis service to manage client‐identified participation restrictions in early inflammatory arthritis: A qualitative study of service user and staff perspectives
Authors: Codd Yvonne , Coe Áine , Kane David , Mullan Ronan H. , Stapleton Tadhg 
Published: August 2022

AbstractBackgroundThe impact of inflammatory arthritis (IA) on occupational performance and on participation in meaningful life roles is recognised. However, limited research has explored how clinical services support broader life impact and participation restrictions associated with early disease as part of routine healthcare. This exploratory study was undertaken to describe how a novel multidisciplinary‐led early arthritis service approach addresses client‐identified participation restrictions in early IA.MethodsQualitative Description (QD) approaches were used to explore perspectives of staff and clients of these multidisciplinary‐led early arthritis services in Ireland. Data were gathered using focus groups with staff, and individual semi‐structured interviews with clients. Transcripts were analysed using thematic analysis.ResultsFifteen staff working in these services participated in the focus groups and 43 clients with IA participated in interviews (female n = 31); diagnosis duration ranged from 5 to 24 months. Participants described how the multidisciplinary‐led service had a clear remit to address participation alongside traditional symptom management and provided automatic, immediate access to interventions focussed on identification and management of participation restrictions experienced in early disease. The service model utilised a delivery approach that allowed for ease of early access to a full multidisciplinary team and prolonged support. The most significant feature of the service approach was ‘the centrality of the client’ which influenced a person‐centred approach to identification of needs and priorities for interventions.ConclusionFindings indicate the role and value of this innovative multidisciplinary approach in addressing client‐identified participation restrictions in routine clinical practice that is positively regarded by clients and staff.
Fast upper and lower bounds for a large‐scale real‐world arc routing problem
Authors: Boyacı Burak , Dang Thu Huong , Letchford Adam N. 
Published: August 2022

AbstractArc routing problems (ARPs) are a special kind of vehicle routing problem, in which the demands are located on edges or arcs, instead of nodes. There is a huge literature on ARPs, and a variety of exact and heuristic algorithms are available. Recently, however, we encountered some real‐life ARPs with over 10 000 roads, which is much larger than those usually considered in the literature. For these problems, we develop fast upper‐ and lower‐bounding procedures. We also present extensive computational results.
Efficient lattice Green's function method for bounded domain problems
Authors: Gupta Ankit , Hodapp Max , Curtin William A. 
Published: August 2022

AbstractThe lattice Green's function method (LGFM) is the discrete counterpart of the continuum boundary element method and is a natural approach for solving intrinsically discrete solid mechanics problems that arise in atomistic‐continuum coupling methods. Here, the LGFM is extended to problems in a bounded domain with applied boundary conditions. An efficient controlled coarse‐graining method is introduced to significantly reduce the number of atomistic degrees of freedom on the outer boundary, and thus the size of the dense Green's function matrices involved while preserving the high accuracy of the solution. The method is demonstrated on various example problems to show reductions in computational costs and errors versus reference solutions.
An efficient reduced‐order method for stochastic eigenvalue analysis
Authors: Zheng Zhibao , Beer Michael , Nackenhorst Udo 
Published: August 2022

AbstractThis article presents an efficient numerical algorithm to compute eigenvalues of stochastic problems. The proposed method represents stochastic eigenvectors by a sum of the products of unknown random variables and deterministic vectors. Stochastic eigenproblems are thus decoupled into deterministic and stochastic analyses. Deterministic vectors are computed efficiently via a few number of deterministic eigenvalue problems. Corresponding random variables and stochastic eigenvalues are solved by a reduced‐order stochastic eigenvalue problem that is built by deterministic vectors. The computational effort and storage of the proposed algorithm increase slightly as the stochastic dimension increases. It can solve high‐dimensional stochastic problems with low computational effort, thus the proposed method avoids the curse of dimensionality with great success. Numerical examples compared to existing methods are given to demonstrate the good accuracy and high efficiency of the proposed method.