bluuebunny/crossref_metadata_2025_split huggingface dataset:
A comprehensive study on the thermal properties and chemical characterization of 1,3,5‐trinitroso‐1,3,5‐triazine (R‐Salt)
Authors: Wilkins Benjamin , Sartain Hope T. , Schneidereit Sheana , Ostrow Benjamin , Aparicio Joaquin , Horan Andrew , Pedersen Kevin , Barber Jeffrey , Perez Johnny , Richard Marc , Pollock Elizabeth , Brady John 
Published: May 2024

Abstract1,3,5‐trinitroso‐1,3,5‐triazine (R‐Salt) is an insensitive energetic that has previously been used as an improvised explosive. The work presented here is a comprehensive study on the thermal properties and chemical characterization of R‐Salt. Thermal analysis was performed via differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) which found both crude and recrystallized R‐Salt have similar thermal properties but the selected lid impacted both the thermal profile and onset temperature. Chemical characterization performed via Raman, Fourier‐transform Infrared (FT‐IR), nuclear magnetic resonance (NMR) spectroscopy and high‐resolution mass spectrometry indicate that recrystallization does not quantitatively improve the purity of crude R‐Salt., The reported NMR 2D‐HSQC, FT‐IR, and Raman spectra are the first to be reported within the published literature, as to the authors’ knowledge.
DSFworld: A flexible and precise tool to analyze differential scanning fluorimetry data
Authors: Wu Taiasean , Gale‐Day Zachary J. , Gestwicki Jason E. 
Published: May 2024

AbstractDifferential scanning fluorimetry (DSF) is a method to determine the apparent melting temperature (Tma) of a purified protein. In DSF, the raw unfolding curves from which Tma is calculated vary widely in shape and complexity. However, the tools available for calculating Tma are only compatible with the simplest of DSF curves, hindering many otherwise straightforward applications of the technology. To overcome this limitation, we designed new mathematical models for Tma calculation that accommodate common forms of variation in DSF curves, including the number of transitions, the presence of high initial signal, and temperature‐dependent signal decay. When tested these models against DSFbase, an open‐source database of 6235 raw, real‐life DSF curves, these models outperformed the existing standard approaches of sigmoid fitting and maximum of the first derivative. To make these models accessible, we created an open‐source software and website, DSFworld (https://gestwickilab.shinyapps.io/dsfworld/). In addition to these improved fitting capabilities, DSFworld also includes features that overcome the practical limitations of many analysis workflows, including automatic reformatting of raw data exported from common qPCR instruments, labeling of data based on experimental variables, and flexible interactive plotting. We hope that DSFworld will enable more streamlined and accurate calculation of Tma values for DSF experiments.
Helical twists and β‐turns in structures at serine–proline sequences: Stabilization of cis‐proline and type VI β‐turns via C–H/O interactions
Authors: Oven Harrison C. , Yap Glenn P. A. , Zondlo Neal J. 
Published: May 2024

AbstractStructures at serine‐proline sites in proteins were analyzed using a combination of peptide synthesis with structural methods and bioinformatics analysis of the PDB. Dipeptides were synthesized with the proline derivative (2S,4S)‐(4‐iodophenyl)hydroxyproline [hyp(4‐I‐Ph)]. The crystal structure of Boc‐Ser‐hyp(4‐I‐Ph)‐OMe had two molecules in the unit cell. One molecule exhibited cis‐proline and a type VIa2 β‐turn (BcisD). The cis‐proline conformation was stabilized by a C–H/O interaction between Pro C–Hα and the Ser side‐chain oxygen. NMR data were consistent with stabilization of cis‐proline by a C–H/O interaction in solution. The other crystallographically observed molecule had trans‐Pro and both residues in the PPII conformation. Two conformations were observed in the crystal structure of Ac‐Ser‐hyp(4‐I‐Ph)‐OMe, with Ser adopting PPII in one and the β conformation in the other, each with Pro in the δ conformation and trans‐Pro. Structures at Ser‐Pro sequences were further examined via bioinformatics analysis of the PDB and via DFT calculations. Ser‐Pro versus Ala–Pro sequences were compared to identify bases for Ser stabilization of local structures. C–H/O interactions between the Ser side‐chain Oγ and Pro C–Hα were observed in 45% of structures with Ser‐cis‐Pro in the PDB, with nearly all Ser‐cis‐Pro structures adopting a type VI β‐turn. 53% of Ser‐trans‐Pro sequences exhibited main‐chain COi•••HNi+3 or COi•••HNi+4 hydrogen bonds, with Ser as the i residue and Pro as the i + 1 residue. These structures were overwhelmingly either type I β‐turns or N‐terminal capping motifs on α‐helices or 310‐helices. These results indicate that Ser‐Pro sequences are particularly potent in favoring these structures. In each, Ser is in either the PPII or β conformation, with the Ser Oγ capable of engaging in a hydrogen bond with the amide N–H of the i + 2 (type I β‐turn or 310‐helix; Ser χ1 t) or i + 3 (α‐helix; Ser χ1 g+) residue. Non‐proline cis amide bonds can also be stabilized by C–H/O interactions.
Metal Organic Framework Derived Spinel Nickel‐Ferrites Employing Reduced Graphene Oxide Template for Supercapacitor and Photocatalytic Dye Degradation
Authors: Jakhar Sonu , Singh Nirankar , Selva Kumar R. , Siwal Samarjeet Singh 
Published: May 2024

AbstractSpinel oxides from transition metals are the most crucial components for producing supercapacitive electrodes and photocatalytic semiconductor materials. However poor electrical conductivity and restricted specific energy of these materials are two main drawbacks for energy storage applications. This investigation used reduced graphene oxide templated spinel nickel ferrites nanoparticles (RGO@SNFs), synthesized using Fe2Ni MIL‐88 MOF via hydrothermal conditions followed by a pyrolysis process. The structural properties and morphology of the hybrid are characterized through several methods, including XRD, FTIR, BET‐PSD, and FESEM. Superconducting electrochemical studies such as Galvano static charge‐discharge, impedance spectroscopy and cyclic voltammetry are carried out on a hybrid electrode to examine the impact of the RGO template on SNF nanoparticles. This electrode may be an alluring choice for supercapacitor applications because of its capacitance 115 F/g and retention rate of approximately 95 % following 2000 cycles. Additionally, a model dye degradation process utilizing Rhodamine B (RhB) was used to examine the photodegradation action of these materials. The designed catalyst also represents excellent photo‐degradation activity toward RhB, and seventy‐five minutes of sun light were enough to destroy about 99 % of the dye.
2D‐on‐2D Al‐Doped NiCo LDH Nanosheet Arrays for Fabricating High‐Energy‐Density, Wide Voltage Window, and Ultralong‐Lifespan Supercapacitors
Authors: Huang Xuejing , Chu Bingxian , Han Boming , Wu Qingqing , Yang Tianyi , Xu Xuetang , Wang Fan , Li Bin 
Published: May 2024

AbstractBattery‐type electrode materials with high capacity, wide potential windows, and good cyclic stability are crucial to breaking through energy storage limitations and achieving high energy density. Herein, a novel 2D‐on‐2D Al‐doped NiCo layered double hydroxide (NiCoAlx LDH) nanosheet arrays with high‐mass‐loading are grown on a carbon cloth (CC) substrate via a two‐step hydro/solvothermal deposition strategy, and the effect of Al doping is employed to modify the deposition behavior, hierarchical morphology, phase stability, and multi‐metallic synergistic effect. The optimized NiCoAl0.1 LDH electrode exhibits capacities of 5.43, 6.52, and 7.25 C cm−2 (9.87, 10.88, and 11.15 F cm−2) under 0–0.55, 0–0.60, and 0–0.65 V potential windows, respectively, illustrating clearly the importance of the wide potential window. The differentiated deposition strategy reduces the leaching level of Al3+ cations in alkaline solutions, ensuring excellent cyclic performance (108% capacity retention after 40 000 cycles). The as‐assembled NiCoAl0.1 LDH//activated carbon cloth (ACC) hybrid supercapacitor delivers 3.11 C cm−2 at 0–2.0 V, a large energy density of 0.84 mWh cm−2 at a power density of 10.00 mW cm−2, and excellent cyclic stability with ≈135% capacity retention after 150 000 cycles.
D‐Band Engineering in Pd‐Based Nanowire Networks for Further Enhancement in Ethanol Electrooxidation Reaction
Authors: Singha Tukai , Tomar Shalini , Das Shuvankar , Satpati Biswarup 
Published: May 2024

AbstractThe development of highly efficient electrocatalysts for the ethanol oxidation reaction (EOR) is essential for the commercialization of direct ethanol fuel cells, yet challenges remain. In this study, a one‐pot solution‐phase method to synthesize Pd nanowire networks (NNWs) with very high surface‐to‐volume ratio having numerous twin and grain boundaries is developed. Using the same method, the Pd lattice is further engineered by introducing Ag and Cu atoms to produce AgPd, and CuPd alloy structure which significantly shifts the Pd d‐band center upward and downward, respectively due to strain and ligand effects. Theoretical analysis employing density functional theory (DFT) demonstrates that such modification of the d‐band center significantly influences the adsorption energies of reactants on the catalytic surface. Owing to their notably high surface‐to‐volume ratio and the presence of multiple twin and grain boundaries, Pd NNWs demonstrate significantly enhanced electrocatalytic activity toward EOR, ≈7.2 times greater than that of commercial Pd/C. Remarkably, compared to Pd NNWs, AgPd, and CuPd NNWs display enlarged and reduced electrocatalytic activity toward EOR, respectively. Specifically, Ag4Pd7 NNWs achieve a remarkable mass activity of 9.00 A mgpd−1 for EOR, which is 13.6 times higher than commercial Pd/C.
PRC6: Hybrid lightweight cipher for enhanced cloud data security in parallel environment
Authors: Mohammed Zahraa A. , Hussein Khalid Ali 
Published: May 2024

AbstractModern technologies of computing cloud are showing great promise, but at the same time create new security challenges that hinder full acceptance. Given that most of these services often use cloud networks as channels for communication, securing data transmission is crucial. This paper introduce a new hybrid encryption algorithm, the proposed two‐layered PRC6 cipher, tailored address security concerns in cloud computing environments with minimal resource constraints. The PRC6 cipher incorporates enhancements from Cha‐cha into an extension of the RC6 cipher. PRC6 implements double encryption. At the first level, the plain text is divided into four equal parts, each encrypted by processes derived from RC6, which include shifting, summation, modulo arithmetic, and XOR with a generated key. The second level incorporates a Quarter round function, among others, to further obscure the encoded message. PRC6 is implemented in a parallel computing model to significantly reduce overall computation time, especially important for lightweight applications. Experimental results show that the algorithm can achieve a high level of security for cloud workloads. It activates parallel mode in just seven encryption rounds, cutting calculation time to 50% in a matter of seconds. Performance evaluations against popular encryption standards also indicate that PRC6 offers promising security benefits when computational resources are limited. This hybrid approach presents a viable solution for strengthening data protection in modern cloud systems and it stand against the most popular attacks like brute force.
On the Future of Industrial Safety Research
Authors: Etienne Julien 
Published: May 2024

AbstractIn this chapter, I ask what climate change does to industrial safety and what that means for the future of industrial safety research. Climate change already leads to and will cause more Natech events, that much is clear. Whether industry can adapt to prevent those is not. Engineering voices have recently stated that a handful of industries will need to be upgraded to withstand extremes, because they cannot be stopped at will and because they are critical. By contrast, the economical and rational response elsewhere will be to shut down when environmental conditions are too difficult (e.g., during a heatwave) and restart after. When and why make those trade-offs are key questions for industrial safety researchers. Besides, how far critical infrastructures can be “climate-proofed” largely depends on adaptation limits: the point at which it is neither physically nor socially feasible to adapt anymore. As adaptation becomes a key issue for industrial safety, so do adaptation limits. The challenge of thinking about industrial safety and climate change grows further when one considers that much of what is ahead is unknown. The weather extremes we are experiencing are only an appetizer on the menu we have cooked for ourselves. That challenges industrial safety research to the core. It shatters our illusions of control. It undermines our understanding of safety as an outcome of human–technology interactions. To wake up to that reality means shedding old ideas and embracing others. That is uncomfortable. It exposes researchers to controversy and practitioners to challenge. No one said it was going to be easy.
Climate Risk at Local Level
Authors: Engen Ole Andreas , Morsut Claudia 
Published: May 2024

AbstractThis chapter addresses how public authorities understand climate risks and their consequences in the context of a socio-technical system such as the petroleum industry in Norway. This issue is discussed by selecting Stavanger Municipality, the petroleum capital of Norway, as a case study to explore the local understanding of climate risks, in terms of physical, transition and systemic risks. Stavanger Municipality and its region are experiencing socio-economic transformations of the main industry, consisting of the redesigning of prevalent system structures and the rebranding of the Municipality from oil to energy capital. This approach is sustained by the introduction of new practices, complying with climate change considerations, without interrupting important systemic functions and services.
Water Resource Availability and Use in Mainland Southeast Asia
Authors: Zhang Shifeng , Sang Yan-Fang , Qiu Tao , Zhu Yanxin , Sajadi Payam , Chan Faith Ka Shun 
Published: May 2024

AbstractThis chapter assesses water resource availability and use in the five countries in Mainland Southeast Asia (MSEA): Myanmar, Thailand, Laos, Cambodia, Vietnam. The total water resources in the region are estimated using a wide range of hydrometeorological data. Results show that the average annual runoff is about 1941.1 billion m3 in the region. Regarding spatial differences, rainfall and runoff in the southern coastal areas are generally higher than the ones in the central and northern inland areas, and the western coastal areas have more rainfall than the eastern coastal areas. Moreover, results indicate that the overall utilization rate of water resources in the region reached 9%, mainly used for hydropower development, agricultural irrigation, fishery and aquaculture, shipping and other aspects. Agriculture was the primary water user (about 92.2%) in the study area compared to industrial (about 3.6%) and domestic (about 4.2%) water users. The region is divided into different water resource zones, including 7 first-level water resources zones, 17 s-level water resources zones, and 138 third-level water resources zones. The division is done by considering the hydrology conditions, natural landforms, administrative divisions, and river systems in the study area. Particularly, results show that the seven first-level water resources regions are all transboundary basins, implying that the water resources management in the region needs the solid cooperation and overall planning of all countries. Results show that the total water demand in MSEA will reach 200, 208, and 225 billion m3 in 2025, 2030, and 2040, respectively. The prediction is obtained using the historical social and economic data. Social-economic developments are predicted to estimate the future water consumption. will assure a balance between the supply and demand of water resources in the study area, with asurplus of water resources supply ability.
Unique ergodicity in stochastic electroconvection
Authors: Abdo Elie , Glatt-Holtz Nathan , Ignatova Mihaela 
Published: May 2024

AbstractWe consider a stochastic electroconvection model describing the nonlinear evolution of a surface charge density in a two-dimensional fluid with additive stochastic forcing. We prove the existence and uniqueness of solutions, we define the corresponding Markov semigroup, and we study its Feller properties. When the noise forces enough modes in phase space, we obtain the uniqueness of the smooth invariant measure for the Markov transition kernels associated with the model.
INTERPOLAR – prospektive, interventionelle Studien im Rahmen der Medizininformatik-Initiative zur Verbesserung der Arzneimitteltherapiesicherheit in der Krankenversorgung
Authors: Loeffler Markus , Maas Renke , Neumann Daniel , Scherag André ,   INTERPOLAR-Team, Meineke F. , Schmidt F. , Stäubert S. , Strübing A. , Yahiaoui-Doktor M. , Nüchter M. , Kaftan J. , Reusche M. , Neumuth T. , Berger J. , Fromm M. , Andrikyan W. , Sponfeldner M. , Dörje F. , Ganslandt T. , Kraska D. , Köck J. , Köster H. , Jaehde U. , Böhmer A. , Bauerdick T. , Zenker S. , Medek A. , Ulrich-Merzenich G. , Coenen M. , Karsten-Dafonte K. , Schulze I. , Kpekpassi M. , Seidling H. , Merzweiler A. , Fritz-Kebede F. , Terstegen T. , Hoppe-Tichy T. , Sedlmayr M. , Reinecke I. , Knoth H. , Fischer A. , Berger S. , Härterich S. , Gewehr J. , Hartmann M. , Farker K. , Kesselmeier M. , Palm J. , Keßler C. , Wendt T. , Franke S. , Koi V. , Richter F. , Sedlaczek C. , Stolz A. , Remane Y. , Strauch K. , Krämer I. , Panholzer T. , Haverkamp C. , Wehrle J. , Hug M. , Tiller D. , Harnisch R. , Dürrbeck A. , Schnurrer J. , Brieden T. , Dedy J. , Michel-Backofen A. , Beck J. , Marquardt K. , Cascorbi I. , Lück H. , Bergh B. , Eisert A. , Wenders D. , Dreischulte T. , Strobach D. , Steinbrech J. , Albashiti F. , Schechner M. , Thürmann P. , Schmiedl S. , Redeker L. , Semler S. C. , Räuscher E. , Green K. , Hilgarth H. 
Published: May 2024

ZusammenfassungMedikationsanalysen durch Stationsapotheker:innen sind eine wichtige Maßnahme der Arzneimitteltherapiesicherheit (AMTS). Dabei werden medikationsbezogene Probleme (Medication Related Problems [MRPs]) identifiziert und zusammen mit den behandelnden Ärzt:innen gelöst. Die Personalressourcen für erweiterte Medikationsanalysen und eine vollständige Dokumentation sind jedoch häufig begrenzt. Bisher müssen Daten, die für die Identifikation von Risikopatient:innen und für eine erweiterte Medikationsanalyse benötigt werden, oft aus verschiedenen Teilen der einrichtungsinternen elektronischen Patientenakte („Electronic Medical Record“ [EMR]) zusammengesucht werden. Dieser fehleranfällige und zeitaufwändige Prozess soll im Projekt INTERPOLAR durch die Nutzung eines durch die Datenintegrationszentren (DIZ) bereitgestellten IT-Werkzeuges verbessert werden.INTERPOLAR (INTERventional POLypharmacy – Drug InterActions – Risks) ist ein „Use Case“ der Medizininformatik-Initiative (MII), der auf das Thema AMTS fokussiert. Die Planungsphase fand im Jahr 2023 statt, die Routineimplementation ist ab 2024 vorgesehen. AMTS-relevante Daten aus dem EMR sollen dargestellt und die Dokumentation der MRPs in der Routineversorgung erleichtert werden. Die prospektive multizentrische, clusterrandomisierte INTERPOLAR-1-Studie dient dazu, den Nutzen der IT-Unterstützung in der Routineversorgung zu evaluieren. Ziel ist es, zu zeigen, dass mithilfe der IT-Unterstützung mehr MRPs entdeckt und auch gelöst werden können. Dazu werden an 8 Universitätskliniken jeweils 6 Normalstationen ausgewählt, sodass 48 Cluster (mit insgesamt mindestens 70.000 Fällen) zur Randomisierung bereitstehen.
Uncertainty estimates for semantic segmentation: providing enhanced reliability for automated motor claims handling
Authors: Küchler Jan , Kröll Daniel , Schoenen Sebastian , Witte Andreas 
Published: May 2024

AbstractDeep neural network models for image segmentation can be a powerful tool for the automation of motor claims handling processes in the insurance industry. A crucial aspect is the reliability of the model outputs when facing adverse conditions, such as low quality photos taken by claimants to document damages. We explore the use of a meta-classification model to empirically assess the precision of segments predicted by a model trained for the semantic segmentation of car body parts. Different sets of features correlated with the quality of a segment are compared, and an AUROC score of 0.915 is achieved for distinguishing between high- and low-quality segments. By removing low-quality segments, the average $$m{\textit{IoU}} $$

m
IoU

of the segmentation output is improved by 16 percentage points and the number of wrongly predicted segments is reduced by 77%.
Fisetin and/or capecitabine causes changes in apoptosis pathways in capecitabine-resistant colorectal cancer cell lines
Authors: Zehra Kanli , Banu Aydin , Can Erzik , Hülya Cabadak 
Published: May 2024

AbstractCapecitabine is recommended as one of the first-line chemotherapy treatments for advanced or metastatic colorectal cancer. Researches have been conducted on capecitabine’s impact on the viability of human colon cancer cells and its potential to induce apoptosis. However, even in cases initially responsive to treatment, the development of acquired resistance significantly limits its efficacy. Challenges still exist in effectively treating patients with chemotherapy, and developing new cytotoxic drugs is hindered by drug resistance. Fisetin alters the cell cycle, inducing apoptosis, inhibiting cancer cell proliferation, and enhancing the therapeutic effectiveness of chemotherapy drugs. This work aims to create a plan for reversing capecitabine resistance. For this purpose, the role of capecitabine and/or fisetin combinations in cell proliferation and apoptosis has been determined in both wild-type and capecitabine-resistant HT29 cells (CR/HT29). We developed capecitabine-resistant cell line from wild-type HT29 cells. This study demonstrated the effects of capecitabine, fisetin, and their combinations on both resistant and wild-type cells through experiments including cell survival skills, cell proliferation, wound healing, colony formation, hoechst staining, and western blot analysis. We established capecitabine-resistant cell lines. P-gp expression increased in CR/HT29 cells. Capecitabine effects on a CR/HT29 cells less than wild-type HT29 cells. The combination of fisetin and capecitabine in cell proliferation caused greater reductions in wild-type HT29 cells than in capecitabine-resistant cells. Fisetin has also additive effects on the apoptotic pathway in CR/HT29 cells. This study provides new perspectives on the combination of capecitabine and/or flavonoid treatment in resistant cells.
Graphical abstract