bluuebunny/crossref_metadata_2025_split huggingface dataset:
Metabolomic fingerprint of Hamamelis virginiana L. gallotannins by suspect screening analysis with UHPLC‐qToF and their semiquantitative evaluation
Authors: Burico Michela , Fodaroni Giada , Flamini Enrico , Ascani Nicola , Proietti Giacomo , Tamimi Sara , Quintiero Claudio Marzio , Massa Luca , Gianni Mattia , Mattoli Luisa 
Published: August 2022

AbstractThe evolution of the regulatory framework for medical devices in the EU (Reg 2017/745) has opened the study of complex systems emerging properties. This makes necessary to identify new analytical approaches able of characterizing complex natural substrates as completely as possible. Therefore, omics approaches and advanced analytical methods for the determination of metabolite classes appear to be at the forefront to meet this need. In this perspective, a new approach based on the suspect screening was developed to detect gallotannins. Gallotannins are a class of phenols with a polymeric nature; thus, there are no pure analytical standards available for all possible structures and their quali‐quantitative determination in complex natural substrates can be a challenge. A new UHPLC‐qToF method was developed and used to create an “in‐house tannin database” with a dual purpose: (1) as a classic list of suspects and (2) to identify core fragments common to gallotannins to have another list of putative suspects based on the common fragment. The method was validated. The application of the method to a “system of molecules” extracted from the leaves of Hamamelis virginiana L. (Witch‐hazel) allowed to the characterization of a total of 29 phenols by a suspect screening approach. Therefore, 15 gallotannins were putatively annotated while another 3 were confidently identified. All the gallotannins were semiquantified according to external regression curves of gallic acid and hamamelitannin based on core fragments at m/z 125.0244 and m/z 169.0142, the building blocks of the polymers. This new method provides a practical fit‐to‐purpose approach for the quali‐quantitative screening evaluation of gallotannins, useful for creating multivariate control charts applicable in process development of complex natural systems or in quality control. The approach is innovative, and after specific checks, it can in principle be suitable for metabolomic fingerprint analysis of gallotannins among witch‐hazel extract (WHE) samples.
A climatological study of fog in Turkey
Authors: Baltaci Hakki , da Silva Maria Cristina Lemos , Gomes Helber Barros 
Published: August 2022

AbstractIn this study, climatological properties of fog types, their association with surrounding environment and background synoptic mechanisms triggering fog formation are investigated for Turkey. For this purpose, SYNOP (surface synoptic observations) and METAR (meteorological aerodrome report) codes of 105 stations are used for the period 2014–2019. While fog types are separated to the fog, quasi‐fog, and dense fog events according to horizontal visibility conditions, stations are classified as mountain, seaside, urban, and rural by considering the surrounding environment. Synoptic mechanisms causing the occurrence of springtime marine fog events over Black Sea are investigated using NCEP/NCAR Reanalysis. According to the main results, highest numbers of fog events are observed during winter, spring, fall, and summer months, respectively. Radiation fog frequently occurs in the mountainous regions (i.e., central and eastern part) of Turkey during winter. As a result of the rainfall during daytime, significant amount of moisture begins to saturation at night owing to rapid cooling processes and fog layer forms just above the surface. During spring, Black Sea‐effect marine fog events are frequently shown in the seaside stations of the Black Sea and northeastern Marmara regions. On the western Black Sea, winds from northeast enable rising of cold sea water to the surface (upwelling) and transfer it to the relatively warm land areas. Denser humid and cold air settling on the surface forces warm land air to rise. Additionally, warm air advection at 850 hPa (low level) creates a thick inversion layer over the region. For the eastern Black Sea, relatively cold and humid sea surface transferred to the coasts by light local northwesterly winds encounters with the mountain barrier and is trapped in the region. Furthermore, southerly winds (850 hPa) cross over the Kaçkar Mountains cause föehn effect and generate an inversion layer over the fog layer.
Modelling wind speed across Zambia: Implications for wind energy
Authors: Libanda Brigadier , Paeth Heiko 
Published: August 2022

AbstractWind energy is a key option in global dialogues about climate change mitigation. Here, we combined observations from surface wind stations, reanalysis datasets, and state‐of‐the‐art regional climate models from the Coordinated Regional Climate Downscaling Experiment (CORDEX Africa) to study the current and future wind energy potential in Zambia. We found that winds are dominated by southeasterlies and are rarely strong with an average speed of 2.8 m·s−1. When we converted the observed surface wind speed to a turbine hub height of 100 m, we found a ~38% increase in mean wind speed for the period 1981–2000. Further, both simulated and observed wind speed data show statistically significant increments across much of the country. The only areas that divert from this upward trend of wind speeds are the low land terrains of the Eastern Province bordering Malawi. Examining projections of wind power density (WPD), we found that although wind speed is increasing, it is still generally too weak to support large‐scale wind power generation. We found a meagre projected annual average WPD of 46.6 W·m−2. The highest WPDs of ~80 W·m−2 are projected in the northern and central parts of the country while the lowest are to be expected along the Luangwa valley in agreement with wind speed simulations. On average, Zambia is expected to experience minor WPD increments of 0.004 W·m−2 per year from 2031 to 2050. We conclude that small‐scale wind turbines that accommodate cut‐in wind speeds of 3.8 m·s−1 are the most suitable for power generation in Zambia. Further, given the limitations of small wind turbines, they are best suited for rural and suburban areas of the country where obstructions are few, thus making them ideal for complementing the government of the Republic of Zambia's rural electrification efforts.
Readjustable Sling in Women With Stress Urinary Incontinence and Hypomobile Urethra: Understanding the Mechanisms of Closure by Transperineal Ultrasound
Authors: Ros Cristina , Escura Sílvia , Anglès‐Acedo Sònia , Bataller Eduardo , Amat Lluís , Sánchez Emília , Espuña‐Pons Montserrat , Carmona Francisco 
Published: August 2022

ObjectivesTo assess the postsurgical sonographic parameters of a readjustable sling (RAS) according to urinary incontinence (UI) symptoms after surgery and compare this RAS sonographic pattern with mid‐urethral slings (MUS).MethodsObservational, prospective multicenter study, including women undergoing stress urinary incontinence (SUI) surgery with RAS (Remeex®). The primary outcome was the association between UI symptoms and sonographic parameters measured by two‐dimensional transperineal and high‐frequency endovaginal ultrasound. We measured static parameters (bladder neck funneling, RAS position, symmetry, distance to the urethral lumen), and the movement of the sling on Valsalva. UI symptoms were measured with the postsurgical Incontinence Questionnaire‐Short Form (ICIQ‐UI‐SF) questionnaire. We created two control groups including patients with transobturator‐MUS (TOT‐MUS) and retropubic‐MUS (RT‐MUS) to compare postsurgical sonographic parameters of RAS with MUS.ResultsAmong the 55 women with RAS included, the postoperative ICIQ‐UI‐SF scores were significantly higher in patients with bladder neck funneling (15.0 (3.9) vs 10.6 (6.7); P = .020) and in those with discordant movement of RAS on Valsalva (14.6 (5.7) vs 10.3 (6.7); P = .045). Compared with the 109 women with TOT‐MUS and the 55 with RT‐MUS, RAS was more often located in the proximal urethra and farther from the urethral lumen.ConclusionsPostsurgical pelvic floor ultrasound demonstrated that in women with complex SUI and hypomobile urethra who underwent RAS (Remeex®) surgery, the presence of bladder neck funneling and discordant movement on Valsalva correlate with the persistence of UI symptoms. In these women, RAS is more often located in the proximal urethra and farther from the urethral lumen at rest in comparison with MUS.
High temperature corrosion behavior of alloys in reducing HCl and H2S containing environments: Thermodynamical and experimental assessment
Authors: Nimmervoll Manuela , Mori Gregor , Bucher Edith , Hönig Stefan , Haubner Roland 
Published: August 2022

AbstractHigh‐temperature corrosion mechanisms in reducing atmospheres containing HCl (3.8 vol%) and a varying amount of H2S (0.02 –2 vol%) were developed for several alloys between 420°C and 680°C. These mechanisms are mainly based on practical observations and kinetic considerations—and less on thermodynamic data. This is due to the complexity of these mixed gas atmospheres, volatile corrosion products, and the ever‐changing conditions within the corrosion layer, which made it not possible to predict and calculate the actual conditions in the corrosion zone. In this article, a detailed thermodynamic analysis of previously achieved corrosion mechanisms and experimental observations is presented. Correlations and deviations between thermodynamic calculations and practical findings are stated and discussed. The corrosion behavior of ferritic K90941, which performs worse than corrosion‐resistant austenitic alloys, except for one test condition at 580°C in the atmosphere with 0.2 vol% H2S, is explained and supported by thermodynamic data. By combining experiments with thermodynamics, corrosion mechanisms in reducing HCl and H2S‐containing atmospheres are explained.
Synergistic Effect of Mesoporous SBA‐15 Particles and Processing Strategy for Improving PLA Crystallization Capability in their Composites
Authors: Díez‐Rodríguez Tamara M. , Blázquez‐Blázquez Enrique , Barranco‐García Rosa , Pérez Ernesto , Cerrada María L. 
Published: August 2022

AbstractSeveral composites based on an L‐rich poly(lactic acid) (PLA) and mesoporous Santa Barbara Amorphous‐15 (SBA‐15) are prepared by their addition through two methods: solution‐mixed (solvent casting) or melt‐mixed (extrusion). Subsequently, films of all the materials are processed by compression molding. The nucleating capacity of silica on PLA crystallization is found to be strongly dependent on protocol used for SBA‐15 incorporation. Thus, mesoporous particles induce some PLA ordering in composites when extrusion is used but nucleating ability is much more remarkable when PLA‐SBA composites are prepared by SBA‐15 addition through casting, PLA crystallization being observed on cooling even at 40 °C min−1. Crystallinity, crystallization temperature, and polymorphs developed are also dependent on preparation method and cooling rate. Mechanical properties are tested on the just compressed‐molded films. At a given SBA‐15 content, the melt‐mixed composite is less stiff than the solution‐mixed material despite both are completely amorphous. Accordingly, microhardness shows a smaller value in the former. For the solution‐mixed approach, a partial coating (either external or internal) of the silica particles by PLA chains is suggested to occur during the first preparation stage, enabling a better transfer of reinforcement exerted by SBA‐15 silica into the PLA matrix.
Fabrication of Adsorption‐Type Hierarchical Functional Films by Using a Facile Swollen Based Breath Figure Method
Authors: Qu Ting , Chang Qicheng , You Dekang , Huang Man , Gong Xianyan , Wang Jie , Li Bojie , Zheng Genwen , Hu Fuqiang , Zhong Fei , Gong Chunli , Liu Hai 
Published: August 2022

AbstractThe morphology transition from primary to hierarchical adsorption‐type microporous domains of amphiphilic block copolymer (BCP) honeycomb‐structured films is demonstrated by a facile swollen based breath figure (BF) method. The characteristic parameters of poly(4‐vinylpyridine)‐block‐polystyrene (P4VP‐b‐PS) hierarchical micro‐ and submicroporous films can be controlled by changing the length of segments or subsequent swelling conditions. A plausible mechanism is demonstrated in this research. A typical amphiphilic BCP with very low volume content of hydrophilic blocks (fP4VP ≤ 0.050) can efficiently stabilize water droplets and inherently assist in the formation of morphology transition. This BCP film can be used for Cr(VI) removal from wastewater, which additionally has enormous potential application in the field of novel optical devices, soft lithography, size‐selective separation, etc.
Enhanced effect of combining bone marrow mesenchymal stem cells (BMMSCs) and pulsed electromagnetic fields (PEMF) to promote recovery after spinal cord injury in mice
Authors: Huang Liyi , Sun Xin , Wang Lu , Pei Gaiqing , Wang Yang , Zhang Qing , Liang Zejun , Wang Dong , Fu Chenying , He Chengqi , Wei Quan 
Published: August 2022

AbstractSpinal cord injury (SCI) is a destructive traumatic disease of the central nervous system without satisfying therapy efficiency. Bone marrow mesenchymal stem cells (BMMSCs) therapy promotes the neurotrophic factors’ secretion and axonal regeneration, thereby promoting recovery of SCI. Pulsed electromagnetic fields (PEMF) therapy has been proven to promote neural growth and regeneration. Both BMMSCs and PEMF have shown curative effects for SCI; PEMF can further promote stem cell differentiation. Thus, we explored the combined effects of BMMSCs and PEMF and the potential interaction between these two therapies in SCI. Compared with the SCI control, BMMSCs, and PEMF groups, the combinational therapy displayed the best therapeutic effect. Combinational therapy increased the expression levels of nutritional factors including brain‐derived neurotrophic factor (BDNF), nerve growth factors (NGF) and vascular endothelial growth factor (VEGF), enhanced neuron preservation (NeuN and NF‐200), and increased axonal growth (MBP and myelin sheath). Additionally, PEMF promoted the expression levels of BDNF and VEGF in BMMSCs via Wnt/β‐catenin signaling pathway. In summary, the combined therapy of BMMSCs and PEMF displayed a more satisfactory effect than BMMSCs and PEMF therapy alone, indicating a promising application of combined therapy for the therapy of SCI.
Valuing Angling on Reservoirs Using Benefit Transfer
Authors: Melstrom Richard T. , Kaemingk Mark A. , Cole Nicholas W. , Whitehead John C. , Chizinski Christopher J. , Pope Kevin L. 
Published: August 2022

Abstract
Economic assessments are rarely applied to inland recreational fisheries for management purposes, especially when compared to fish, habitat, and creel assessments, yet economic assessments can provide critical information for management decisions. We provide a brief overview of economic value, key terminology, and existing economic techniques to address these issues. Benefit transfer, a technique used to measure economic value when an original analysis is not practicable, is conducted by drawing on existing estimates of economic value in similar contexts. We describe an application of benefit transfer to measure the economic value of several recreational fisheries in Nebraska, USA. We examine two approaches to benefit transfer—value transfer and function transfer—which we demonstrate estimate similar economic values for fishing site access but substantially different economic values for catch rate improvements at some reservoirs. We encourage agencies that are responsible for inland recreational fisheries management to consider economic assessment, especially benefit transfer, as a critical tool in the management toolbox.
An anatomical pathway for restoration of bladder neck closure by a midurethral sling, according to the integral theory
Authors: Petros Peter E. P. 
Published: August 2022

AbstractA firm pubourethral ligament (PUL) is required to prevent the reflex posterior pelvic muscle forces forcibly opening out the posterior urethral wall on effort. A weak or loose PUL elongates on effort and this allows the posterior pelvic muscles to stretch open the posterior urethral wall causing urine loss, “stress urinary incontinence.” Such forcible opening out of the urethra exponentially reduces the urethral resistance to flow inversely by the fourth power of the radius (i.e., 16 times). For example, if the radius doubles in size, the bladder pressure required for urine to flow out decreases by a factor of 16, from say, 160 to 10 cm H2O. A midurethral sling reinforces PUL to prevent the urethra opening out, thereby restoring both the distal urethral and bladder neck closure mechanisms.
Anisotropic immersed finite element methods for 1D elliptic interface systems
Authors: Zhang Huili , Feng Xinlong , Wang Kun 
Published: August 2022

AbstractIn this article, we study anisotropic immersed finite element (AIFE) methods for the elliptic interface system. After establishing the existence and uniqueness of the weak solution, we construct a linear AIFE method for solving the interface system. Different from the scalar problem, the jump conditions for each unknown function are coupled together in the anisotropic problem considered here. Through defining suitable interpolations, we deduce the error estimates in and for the proposed AIFE method. Moreover, we show some numerical experiments to verify the correction of the theoretical predictions.
Hemodynamic and anatomic changes after fetal aortic valvuloplasty are associated with procedural success and postnatal biventricular circulation
Authors: Bradford Victoria R. , Tworetzky Wayne , Callahan Ryan , Wilkins‐Haug Louise E. , Benson Carol B. , Porras Diego , Guseh Stephanie H. , Lu Minmin , Sleeper Lynn A. , Gellis Laura , Friedman Kevin G. 
Published: August 2022

AbstractBackgroundThere are minimal data characterizing the trajectory of left heart growth and hemodynamics following fetal aortic valvuloplasty (FAV).MethodsThis retrospective study included patients who underwent FAV between 2000 and 2019, with echocardiograms performed pre‐FAV, immediately post‐FAV, and in late gestation.ResultsOf 118 fetuses undergoing FAV, 106 (90%) underwent technically successful FAV, of which 55 (52%) had biventricular circulation. Technically successful FAV was associated with improved aortic valve growth (p < 0.001), sustained antegrade aortic arch (AoA) flow (p = 0.02), improved mitral valve (MV) inflow pattern (p = 0.002), and favorable patent foramen ovale (PFO) flow pattern (p = 0.004) from pre‐FAV to late gestation. Compared to patients with univentricular outcome, patients with biventricular outcome had less decrement in size of the left ventricle (LV) (p < 0.001) and aortic valve (p = 0.005), as well as more physiologic PFO flow (p < 0.001) and antegrade AoA flow (p < 0.001) from pre‐FAV to late gestation. In multivariable analysis, echocardiographic predictors of biventricular outcome were less decline in LV end diastolic dimension (p < 0.001), improved PFO flow (p = 0.004), and sustained antegrade AoA flow (p = 0.002) from pre‐FAV to late gestation.ConclusionStabilization of left heart growth and improved hemodynamics following successful FAV through late gestation are associated with postnatal biventricular circulation.
Pep2Graph: A standalone tool to analyse proteolytic cleavages by proteases from gel‐based mass spectrometry data
Authors: Gummadi Sriram , Kang Taeyoung , Fonseka Pamali , Chitti Sai V. , Ang Ching‐Seng , Mathivanan Suresh 
Published: August 2022

AbstractProteases are enzymes that regulate substrates via proteolytic activation and coordinate essential cellular functions including DNA replication, DNA transcription, cell proliferation, differentiation, migration and apoptosis. However, techniques to identify proteolytic events in a high‐throughput manner is limited. PROtein TOpography and Migration Analysis Platform (PROTOMAP) is a technique that relies on mass spectrometry‐based proteomics to globally identify the shifts in the in‐gel migration of proteins and their corresponding fragments that are obtained by proteolysis. However, user‐friendly software tool to analyse the proteomic data to identify proteolytic events is needed. Here, we report Pep2Graph, a user‐friendly standalone tool that integrates peptide sequence information from in‐gel proteomics and presents the data as two‐dimensional peptographs with in‐gel migration, sequence coverage and MS/MS spectra counts. Pep2Graph (http://www.mathivananlab.org/Pep2Graph) allows users to utilize in‐gel proteomics data to study proteolytic events that may play a significant role in normal physiology and pathology.
Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces
Authors: Ramzan Ismaeel , Kalayan Jas , Kong Linghan , Bryce Richard A. , Burton Neil A. 
Published: August 2022

AbstractIn this work, we explore a machine learning approach based on pairwise interatomic forces to directly predict atomic forces in a molecule to quantum chemical accuracy. The scheme, denoted pairF‐Net, uses a neural network designed and trained to predict Cartesian forces as a linear combination of a set of force components in an interatomic basis; these pairwise forces exhibit chemically intuitive profiles and implicitly maintain rotational and translational invariance. Application of the approach to model small molecule systems indicates an accuracy in reconstructed Cartesian atomic forces of ~1 kcal mol−1 Å−1 from the reference force values obtained via density functional theory. The pairF‐Net scheme predicts atomic forces at a quantum mechanical level but at a fraction of the cost, enabling molecular dynamics simulations via a chemically intuitive machine learning model.
TD‐DFT modeling of electronic spectra of biliverdins in different environments
Authors: Mirón Gonzalo Díaz , Estrin Darío A. , Bari Sara Elizabeth , González Lebrero Mariano Camilo 
Published: August 2022

AbstractNon covalent biliproteins are found in a growing number of living organisms and even in viruses, such as SARS‐CoV‐2. Unlike the well described covalent biliproteins, such as the phytochromes, they present a vast structural and functional diversity, and often with limited experimental information. A very important tool (and sometimes the only one available) to study these systems is the UV–Vis spectrum, which is modulated both by conformational changes of the biliverdin chromophore and specific interactions with the apoprotein. In this work we present a theoretical study of the microscopic determinants of the UV–Vis spectrum of these compounds through the use of hybrid QM(TD‐DFT)/MM techniques and molecular dynamics simulations. Comparing our results with existing experimental data, we prove that it is possible to predict spectroscopic properties, such as relative position and intensity ratio of main bands, with affordable methods, and to provide a microscopic explanation of them. This systematic information can be very useful for the study of described biliproteins or for those yet unknown.