bluuebunny/crossref_metadata_2025_split huggingface dataset:
Tracking the deprotonation site of dehydroandrographolide with electrospray ionization mass spectrometry by deuteration
Authors: Huo Zhipeng , Wang Yu , Feng Xinchi , He Yi , Qiu Feng 
Published: June 2021

RationaleDehydroandrographolide (DA) is a diterpene compound of biological interest that contains one α,β‐unsaturated lactone group and two hydroxy groups. In the ESI (electrospray ionization) negative ion mode mass spectral analysis of 15‐dideuterodehydroandrographolide (15‐D2‐DA), the deuterium nucleus at the γ position of the α,β‐unsaturated lactone was more easily dedeuterated than deprotonation of the protons from the hydroxy groups. Exploring the rationality of deuteration as a tool for deprotonation position tracking is significant for gas‐phase acidity.MethodsThe mass spectra of DA and 15‐D2‐DA in positive and negative ion mode were acquired by liquid chromatography/ion trap time‐of‐flight mass spectrometry (LC/IT‐TOF) systems. The deprotonation and dedeuteration energies at specific sites were calculated by the B3LYP and M06‐2X density functional theory (DFT) methods with the program Gaussian 16.ResultsThe [M + H]+ ion of 15‐D2‐DA was 2 amu larger than that of DA due to the substitution of two hydrogens with two deuteriums; however, the anion base peak of 15‐D2‐DA was only 1 amu larger than that of the [M – H]− ion of DA. Dedeuteration at the C15 site was proposed according to the mass spectral data. The deprotonation (dedeuteration) energies calculated by the B3LYP/6‐311++G(3df,3pd)//B3LYP/6‐31 + G(d) and M06‐2X‐D3/ma‐TZVP methods showed that the C–H and C–D bonds at the C15 site have lower deprotonation (dedeuteration) energies than the energies of the hydroxy groups of DA, making their deprotonation (dedeuteration) more thermodynamically favourable.ConclusionsDeuteration of DA provided direct evidence of the deprotonation site of DA in the ESI source of the mass spectrometer, and the DFT method well predicted the gas‐phase deprotonation site of DA.
Interpolating missing land cover data using stochastic spatial random forests for improved change detection
Authors: Holloway‐Brown Jacinta , Helmstedt Kate J. , Mengersen Kerrie L. 
Published: June 2021

AbstractForest cover requires large scale and frequent monitoring as an indicator of biodiversity and progress towards United Nations and World Bank Sustainable Development Goal 15. Measuring change in forest cover over time is an essential task in order to track and preserve quality habitats for species around the world. Due to the prohibitive expense and impracticality of mass field data collection to monitor forest cover at regular intervals, satellite images are a key data source for monitoring forest cover globally. A challenge of working with satellite images is missing data due to clouds. Existing methods for interpolating the missing data based on past images, such as compositing, are effective for stable land cover but can be inaccurate for dynamic and substantially changing landscapes. Here we present an adaptation of our recent stochastic spatial random forest (SS‐RF) method, which combines observed data from a prior image and modelled estimates of the current image to produce interpolated land cover values and associated probabilities of those values. Results show our SS‐RF method accurately detected simulated land cover change under both clear felling (0.83 average overall accuracy) and tree thinning (0.85 average overall accuracy). Our method detected forest cover change substantially more accurately than compositing, offering 39% and 12% increases in average overall accuracy for clear felling and tree thinning simulations respectively. However, when natural fluctuation occurs and there is minimal change in land cover, compositing has equivalent or more accurate performance than our method. Overall we find that our SS‐RF method produces accurate estimates under a range of simulated forest clearing scenarios and has a more accurate and robust performance than compositing when modelling noticeably changing landscapes.
Influence of Ca doping on X‐ray photoelectron core‐level spectra of magnetoelectric bulk BiFeO3
Authors: Balakrishnan Ramachandran , Dixit Ambesh , Rao M. S. Ramachandra , Naik Ratna 
Published: June 2021

The X‐ray photoelectron spectrum (XPS) core‐level spectra of pristine and doped bulk BiFeO3, namely Bi0.9BaxCayFeO3 with x + y = 0 and 0.1 were recorded on the Ar+‐ion sputtered sample surface at room temperature. Afterward, the obtained XPS spectra of Bi 4f, Fe 2p, O 1 s, Ba 3d and Ca 2p levels were inspected using the symmetric Gaussian‐Lorentzian product function, to study the influence of the spin‐orbit coupling and/or electrostatic interactions on these spectra. Our findings show all elements have a single valence state (except Bi) with the allowed spin‐orbit splitting energy (Δ) for their valence of Bi3+, Fe3+, O2−, Ba2+, and Ca2+. Here, the fraction of Bi atoms was converted into Bi‐metal Bio, due to the Ar+‐ion sputtering process. Interestingly, the Fe3+ 2p3/2 spectra of these samples were fitted well with four Gupta–Sen multiplets, due to the combined electrostatic and spin‐orbit interactions. Particularly, the chemical pressure induced by Ca doping considerably influences the Fe3+ 2p3/2 spectra of BiFeO3, due to the change in the FeO6 octahedra tilting and the change in the position of Fe cations upon Ca doping. So, the edge of the valence band of the Ca‐doped BiFeO3 materials shifted toward the Fermi level by about ~0.7 ± 0.1 eV when compared to BiFeO3.
Introduction: It’s All Over! Post-digital, Post-internet Art and Education
Authors: Kolb Gila , Tervo Juuso , Tavin Kevin 
Published: June 2021

AbstractThis chapter introduces the concepts of post-digital and post-internet by discussing the practices of the different technologies connected with the internet that are constantly changing, and the individuals, groups, and objects that practice with them. Post-digital and post-internet art and education is explored as a process that intervenes deeply in the world and self-relations, by changing subject configurations, identities, memory practices, social networks, ways and means of communication, as well as critical references to culture. This chapter also investigates art and education as a way of taking the present and future seriously, starting from the radically changed socio-technological conditions and its consequences.
Familienbezogene Bedarfslagen in Pflegesituationen
Authors: Graffmann-Weschke Katharina , Otte Marina , Kempchen Anne 
Published: June 2021

ZusammenfassungDurch das Case Management als Bestandteil der Pflegeberatung nach § 7a SGB XI kann auf familienbezogene Bedarfslagen in besonderer Weise eingegangen werden. Die Betrachtung der individuellen Situationen, Herausforderungen und Bedarfe der einzelnen Familienmitglieder in der Pflegesituation erfolgt dabei über die Bewertung der beteiligten Generationen. Die Beeinflussung des Pflegealltags durch die Lebenssituation, die Ursachen der Pflegebedürftigkeit sowie weitere Faktoren werden dazu ebenso betrachtet wie die Auswirkungen der Corona-Pandemie auf die Mitglieder der pflegenden Familie. Beispielhaft werden sensibilisierende Weiterbildungen für die Pflegeberatung vorgestellt und die Bedeutung von Netzwerken für individuelle Bedarfe in der familialen Pflegesituation veranschaulicht.
Neue Wohnformen für Pflegebedürftige – Mehrwert oder bloß Mehraufwand?
Authors: Kremer-Preiß Ursula , Maetzel Jakob , Huschik Gwendolyn 
Published: June 2021

ZusammenfassungIn den vergangenen Jahren hat sich ein breites Spektrum an „neuen“ – vor allem ambulanten – Wohn- und Versorgungsmöglichkeiten für Pflegebedürftige entwickelt. Dieser Ausbau wurde durch Pflege- und Heimgesetzgebung sowie entsprechende Förderangebote gezielt gefördert. Kontrovers wird mittlerweile in der Fachwelt diskutiert, ob diese sogenannten „neuen Wohn- und Versorgungsformen“ nur einen Mehraufwand gegenüber anderen Wohn- und Versorgungskonzepten bedeuten, etwa weil sie mehr Kosten und einen höheren Organisationsaufwand in der Umsetzung bedingen, oder ob sie tatsächlich einen Mehrwert generieren, indem sie den Bewohnerinnen und Bewohnern entsprechend mehr Lebensqualität bieten.Im Rahmen des vom GKV-Spitzenverband 2012 initiierten Modellprogramms zur Weiterentwicklung neuer Wohnformen nach § 45f SGB XI wurden erstmals umfassend die vielfältigen Erfahrungen, die bei der Umsetzung und Verbreitung solcher neuen Wohn- und Versorgungsmöglichkeiten für Pflegebedürftige gewonnen wurden, wissenschaftlich untersucht. Von Januar 2015 bis März 2018 wurden im Rahmen des Modellprogramms 53 ausgewählte Projekte unterschiedlicher Wohnformen vom GKV-Spitzenverband gefördert bzw. in die Evaluation einbezogen. Die Evaluation wurde vom Kuratorium Deutsche Altershilfe und der Prognos AG durchgeführt. Ausgewählte Ergebnisse hierzu werden in diesem Artikel vorgestellt.
Moment functions and exponential monomials on commutative hypergroups
Authors: Fechner Żywilla , Gselmann Eszter , Székelyhidi László 
Published: June 2021

AbstractThe purpose of this paper is to prove that if on a commutative hypergroup an exponential monomial has the property that the linear subspace of all sine functions in its variety is one dimensional, then this exponential monomial is a linear combination of generalized moment functions.
Role of hepcidin in oxidative stress and cell death of cultured mouse renal collecting duct cells: protection against iron and sensitization to cadmium
Authors: Probst Stephanie , Fels Johannes , Scharner Bettina , Wolff Natascha A. , Roussa Eleni , van Swelm Rachel P. L. , Lee Wing-Kee , Thévenod Frank 
Published: June 2021

AbstractThe liver hormone hepcidin regulates systemic iron homeostasis. Hepcidin is also expressed by the kidney, but exclusively in distal nephron segments. Several studies suggest hepcidin protects against kidney damage involving Fe2+ overload. The nephrotoxic non-essential metal ion Cd2+ can displace Fe2+ from cellular biomolecules, causing oxidative stress and cell death. The role of hepcidin in Fe2+ and Cd2+ toxicity was assessed in mouse renal cortical [mCCD(cl.1)] and inner medullary [mIMCD3] collecting duct cell lines. Cells were exposed to equipotent Cd2+ (0.5–5 μmol/l) and/or Fe2+ (50–100 μmol/l) for 4–24 h. Hepcidin (Hamp1) was transiently silenced by RNAi or overexpressed by plasmid transfection. Hepcidin or catalase expression were evaluated by RT-PCR, qPCR, immunoblotting or immunofluorescence microscopy, and cell fate by MTT, apoptosis and necrosis assays. Reactive oxygen species (ROS) were detected using CellROX™ Green and catalase activity by fluorometry. Hepcidin upregulation protected against Fe2+-induced mIMCD3 cell death by increasing catalase activity and reducing ROS, but exacerbated Cd2+-induced catalase dysfunction, increasing ROS and cell death. Opposite effects were observed with Hamp1 siRNA. Similar to Hamp1 silencing, increased intracellular Fe2+ prevented Cd2+ damage, ROS formation and catalase disruption whereas chelation of intracellular Fe2+ with desferrioxamine augmented Cd2+ damage, corresponding to hepcidin upregulation. Comparable effects were observed in mCCD(cl.1) cells, indicating equivalent functions of renal hepcidin in different collecting duct segments. In conclusion, hepcidin likely binds Fe2+, but not Cd2+. Because Fe2+ and Cd2+ compete for functional binding sites in proteins, hepcidin affects their free metal ion pools and differentially impacts downstream processes and cell fate.
Structure-based virtual screening of CYP1A1 inhibitors: towards rapid tier-one assessment of potential developmental toxicants
Authors: Goh Janice Jia Ni , Behn Julian , Chong Cheng-Shoong , Zhong Guorui , Maurer-Stroh Sebastian , Fan Hao , Loo Lit-Hsin 
Published: June 2021

AbstractCytochrome P450 1A1 (CYP1A1) metabolizes estrogens, melatonin, and other key endogenous signaling molecules critical for embryonic/fetal development. The enzyme has increasing expression during pregnancy, and its inhibition or knockout increases embryonic/fetal lethality and/or developmental problems. Here, we present a virtual screening model for CYP1A1 inhibitors based on the orthosteric and predicted allosteric sites of the enzyme. Using 1001 reference compounds with CYP1A1 activity data, we optimized the decision thresholds of our model and classified the training compounds with 68.3% balanced accuracy (91.0% sensitivity and 45.7% specificity). We applied our final model to 11 known CYP1A1 orthosteric binders and related compounds, and found that our ranking of the known orthosteric binders generally agrees with the relative activity of CYP1A1 in metabolizing these compounds. We also applied the model to 22 new test compounds with unknown/unclear CYP1A1 inhibitory activity, and predicted 16 of them are CYP1A1 inhibitors. The CYP1A1 potency and modes of inhibition of these 22 compounds were experimentally determined. We confirmed that most predicted inhibitors, including drugs contraindicated during pregnancy (amiodarone, bicalutamide, cyproterone acetate, ketoconazole, and tamoxifen) and environmental agents suspected to be endocrine disruptors (bisphenol A, diethyl and dibutyl phthalates, and zearalenone), are indeed potent inhibitors of CYP1A1. Our results suggest that virtual screening may be used as a rapid tier-one method to screen for potential CYP1A1 inhibitors, and flag them out for further experimental evaluations.
Switching it up: algal insights into sexual transitions
Authors: Coelho Susana M. , Umen James 
Published: June 2021

AbstractWhile the process of meiosis is highly conserved across eukaryotes, the sexual systems that govern life cycle phase transitions are surprisingly labile. Switches between sexual systems have profound evolutionary and ecological consequences, in particular for plants, but our understanding of the fundamental mechanisms and ultimate causes underlying these transitions is still surprisingly incomplete. We explore here the idea that brown and green algae may be interesting comparative models that can increase our understanding of relevant processes in plant reproductive biology, from evolution of gamete dimorphism, gametogenesis, sex determination and transitions in sex-determining systems.
Residual stresses in deep-drawn cups made of duplex stainless steel X2CrNiN23-4
Authors: Simon Nicola , Erdle Hannes , Walzer Stefan , Gibmeier Jens , Böhlke Thomas , Liewald Mathias 
Published: June 2021

AbstractResidual stress development in deep drawing processes is investigated based on cylindrical cups made of duplex stainless steel sheet. Using a two-scale approach combining finite element modelling with a mean field homogenization scheme the macro residual stresses as well as the phase-specific micro residual stresses regarding the phases ferrite and austenite are calculated for steel X2CrNiN23‑4 for various drawing depths. The simulation approach allows for the numerical efficient prediction of the macro and phase-specific micro residual stress in every integration point of the entire component. The simulation results are validated by means of X‑ray diffraction residual stress analysis applied to a deep-drawn cup manufactured using corresponding process parameters. The results clearly indicate that the fast simulation approach is well suited for the numerical prediction of residual stresses induced by deep drawing for the two-phase duplex steel; the numerical results are in good agreement with the experimental data. Regarding the investigated process, a significant influence of the drawing depth, in particular on the evolution of the residual stress distribution in drawing direction, is observed. Considering the appropriate phase-specific strain hardening, the two-scale approach is also well suited for the prediction of phase specific residual stresses on the component level.
Harmful Leader Behaviors: Toward an Increased Understanding of How Different Forms of Unethical Leader Behavior Can Harm Subordinates
Authors: Almeida Juliana Guedes , Hartog Deanne N. Den , De Hoogh Annebel H. B. , Franco Vithor Rosa , Porto Juliana Barreiros 
Published: June 2021

AbstractResearch on unethical leadership has predominantly focused on interpersonal and high-intensity forms of harmful leader behavior such as abusive supervision. Other forms of harmful leader behavior such as excessively pressuring subordinates or acting in self-centered ways have received less attention, despite being harmful and potentially occurring more frequently. We propose a model of four types of harmful leader behavior (HLB) varying in intensity (high vs low) and orientation (people/relationships or tasks/goals): Intimidation, Lack of Care, Self-Centeredness, and Excessive Pressure for Results. We map out how these relate to other constructs in the unethical leader behavior field in order to integrate the existing work on how leaders can cause harm to followers. Next, in five studies (N = 35, N = 218, N = 352, N = 160, N = 1921 in 196 teams), we develop and test a new survey instrument measuring the four proposed types of perceived HLB. We provide initial validity evidence for this new measure, establish its psychometric properties, and examine its nomological network by linking the four types of HLB to related leadership constructs and soft and hard outcome correlates at the individual and team level. We find that HLB is negatively related to constructive forms of leadership (e.g., ethical and transformational) and positively to unethical ones (e.g., abusive supervision). HLB is also related in the expected direction to job satisfaction, engagement, psychological safety, knowledge sharing, knowledge hiding, deviance, and objectively recorded team-level stress-related absenteeism.
The Effect of Cu Content and Surface Finish on the Metal Dusting Resistance of Additively Manufactured NiCu Alloys
Authors: Jahns Katrin , Ulrich Anke S. , Schlereth Clara , Reiff Lukas , Krupp Ulrich , Galetz Mathias C. 
Published: June 2021

AbstractDue to the inhibiting behavior of Cu, NiCu alloys represent an interesting candidate in carburizing atmospheres. However, manufacturing by conventional casting is limited. It is important to know whether the corrosion behavior of conventionally and additively manufactured parts differ. Samples of binary NiCu alloys and Monel Alloy 400 were generated by laser powder bed fusion (LPBF) and exposed to a carburizing atmosphere (20 vol% CO–20% H2–1% H2O–8% CO2–51% Ar) at 620 °C and 18 bar for 960 h. Powders and printed samples were investigated using several analytic techniques such as EPMA, SEM, and roughness measurement. Grinding of the material after building (P1200 grit surface finish) generally reduced the metal dusting attack. Comparing the different compositions, a much lower attack was found in the case of the binary model alloys, whereas the technical Monel Alloy 400 showed a four orders of magnitude higher mass loss during exposure despite its Cu content of more than 30 wt%.
A three-dimensional measurement method on MR arthrography of the hip to classify femoro-acetabular impingement
Authors: Nardi Cosimo , De Falco Luisa , Caracchini Giuseppe , Calistri Linda , Mercatelli Laura , Cristin Stefano , Lorini Chiara , Cavigli Edoardo , Landini Nicholas , Orlandi Martina , Carulli Christian , Miele Vittorio 
Published: June 2021

Abstract
Purpose
(1) To investigate correlations between different types of FAI and the ratio of acetabular volume (AV) to femoral head volume (FV) on MR arthrography. (2) To assess 2D/3D measurements in identifying different types of FAI by means of cut-off values of AV/FV ratio (AFR).

Materials and methods
Alpha angle, cranial acetabular version, acetabular depth, lateral center edge angle, AV, and FV of 52 hip MR arthrography were measured. ANOVA test correlated different types of FAI with AFR. ROC curves classified FAI by cut-off values of AFR. Accuracy of 2D/3D measurements was calculated.

Results
ANOVA test showed a significant difference of AFR (p value < 0.001) among the three types of FAI. The mean values of AFR were 0.64, 0.74, and 0.89 in cam, mixed, and pincer types, respectively. Cut-off values of AFR were 0.70 to distinguish cam types from mixed and pincer types, and 0.79 to distinguish pincer types from cam and mixed types. Cut-off values identified 100%, 73.9%, and 55.6% of pincer, cam, and mixed types. 2D and 3D classifications of FAI showed accuracy of 40.4% and 73.0%.

Conclusions
3D measurements were clearly more accurate than 2D measurements. Distinct cut-off values of AFR discriminated cam types from pincer types and identified pincer types in all cases. Cam and mixed types were not accurately recognized.
History and Current Status of Sugarcane Breeding in Egypt
Authors: Mehareb Eid. M. , El-Shafai A. M. A. , Fouz F. M. AboElenen 
Published: June 2021

AbstractSugarcane has been cultivated in Egypt since 641 AD and is a source of raw material to various agro-based industries. The development of new varieties of sugarcane from controlled crosses in Egypt has developed greatly during recent decades with the majority of the present commercial varieties originating from the local breeding program. Egyptian sugarcane breeding program objectives are high cane and sugar yield, early maturing, good ratooning ability, resistance and tolerance to pests as well as diseases. This program depends on artificial flowering at Giza Research Station (latitude of 30.01° N and longitude of 31.20° E) and natural flowering at Sabahia Research Station, Alexandria (latitude of 31° 12 N and longitude of 29.57° E). There are four stations for selection trials, extending from middle to southern Egypt, namely Mallawi (Minia governorate), Shandaweel (Sohag governorate), Mattana Station (Luxor governorate), and Kom Ombo (Aswan governorate), respectively. Current sugar production in Egypt is about 2.458 million tons with 62.2% from sugar beet and 37.8% from sugarcane.
Extension of the Process Window in Laser Chemical Machining by Temperature-Dependent Reduction of the Electrolyte Viscosity
Authors: Simons Marcel , Radel Tim , Vollertsen Frank 
Published: June 2021

AbstractThe laser chemical process is a material-removing machining process in the micro range. The process is based on a laser-assisted etching process between an electrolyte and a metallic workpiece. Local overheating causes a laser-induced electrolyte boiling process, which limits the laser chemical process window. In order to reduce the laser-induced electrolyte boiling process and thus expand the process window, the laser chemical process is carried out at different electrolyte start temperatures and thus different electrolyte viscosities and surface tensions. The experimental investigations were carried out on Titanium Grade 1 with the electrolytes phosphoric acid and sulfuric acid at different electrolyte temperatures and laser powers to determine the limits of the process window by evaluating the properties of the removal cavities. As a result, the process window is extended at lower electrolyte viscosities. Thereby, the electrolyte viscosities have no influence on the geometric shape of the removal. The extension of the process window is attributed to the fact that a reduction in electrolyte viscosity results in a less pronounced formation of the boiling process, the bubble diameters decrease, and the shielding effect of the bubbles is reduced.