bluuebunny/crossref_metadata_2025_split huggingface dataset:
Statistical Analysis and Discovery of Heterogeneous Catalysts Based on Machine Learning from Diverse Published Data
Authors: Suzuki Keisuke , Toyao Takashi , Maeno Zen , Takakusagi Satoru , Shimizu Ken‐ichi , Takigawa Ichigaku 
Published: July 2019

AbstractThe literature provides insights for catalyst design and discovery. Effective analysis of reported data using machine learning (ML) methods offers the ability to gain valuable information. However, utilizing the literature in this way has obstacles such as lack of compositional overlaps, bias from prior published data, and low sample counts for many elements. The present study describes an ML approach that considers elemental features as input representations instead of inputting catalyst compositions directly. This ML method has the potential for catalyst discovery, including catalytic reactions with limited catalyst composition overlap in the available data. Oxidative coupling of methane (OCM), water gas shift (WGS), and CO oxidation reactions were chosen to confirm the effectiveness of the proposed method by analysis using several state‐of‐the‐art ML methods. Among the ML methods tested, gradient boosting regression with XGBoost (XGB) provided the best results, and prediction accuracy was improved by the proposed approach for all three reaction types. In addition, a quantitative value of “feature importance score” was calculated to evaluate the most influential input variables on catalyst performance. Finally, catalyst optimization was explored using ML as a “surrogate” model, and the top 20 promising candidate catalysts were identified for the OCM reaction based on the optimization. The advantages of ML in catalysis analysis as well as the difficulties and limitations originating from the complexity of heterogeneous catalysis were explored.
An improved multiple maximum scatter difference for process fault detection
Authors: Guo Xiaoping , Liu Shiyang , Li Yuan 
Published: July 2019

AbstractMultiple maximum scatter difference (MMSD) method used in face recognition is first applied to process fault detection and an improved method is also proposed in this paper. MMSD method is used to extract feature space of normal data of processes and construct a statistic in the feature space for fault detection. However, MMSD method can be much effective for single‐mode processes. So for multi‐mode processes, an improved method—improved multiple maximum scatter difference (IMMSD)—is proposed, in which a data processing method local neighborhood standardization (LNS) is applied. The three‐phase flow facility process, a numerical example, and the Tennessee Eastman process are used to illustrate the efficiency of the proposed methods.
Empirical performance of nonparametric regression over LRM and IGRM addressing influential observations
Authors: Khan Javaria Ahmad , Akbar Atif 
Published: July 2019

AbstractNonparametric regression is commonly used for summarizing the relationship between variables without requiring the assumptions of model. Generalized linear model and linear regression model are usually used to examine the relationship of variables, but both are badly affected by influential observations. Due to this, detection and removal of outliers attain a lot of attention of researchers to obtain reliable estimates. We focus on such robust technique whose performance is acceptable in the presence of outliers. The present article empirically compared the performance of linear regression model and generalized linear model with multivariate nonparametric kernel regression. Here, multivariate nonparametric kernel regression is used with Gaussian kernel and six different bandwidths on Aerial biomass data. The performance of nonparametric regression with Bayesian bandwidth was found to be better as compared with other methods.
Bromine‐Promoted Glycosidation of Conformationally Superarmed Thioglycosides
Authors: Panza Matteo , Civera Monica , Yasomanee Jagodige P. , Belvisi Laura , Demchenko Alexei V. 
Published: July 2019

AbstractPresented herein is a study of the conformation and reactivity of highly reactive thioglycoside donors. The structural studies have been conducted using NMR spectroscopy and computational methods. The reactivity of these donors has been investigated in bromine‐promoted glycosylations of aliphatic and sugar alcohols. Swift reaction times, high yields, and respectable 1,2‐cis stereoselectivity were observed in a majority of these glycosylations.
A Cucurbit[8]uril 2:2 Complex with a Negative pKa Shift
Authors: Yin Hang , Cheng Qian , Rosas Roselyne , Viel Stéphane , Monnier Valérie , Charles Laurence , Siri Didier , Gigmes Didier , Ouari Olivier , Wang Ruibing , Kermagoret Anthony , Bardelang David 
Published: July 2019

AbstractA viologen derivative carrying a benzimidazole group (V‐P‐I 2+; viologen–phenylene–imidazole V‐P‐I) can be dimerized in water using cucurbit[8]uril (CB[8]) in the form of a 2:2 complex resulting in a negative shift of the guest pKa, by more than 1 pH unit, contrasting with the positive pKa shift usually observed for CB‐based complexes. Whereas 2:2 complex protonation is unclear by NMR, silver cations have been used for probing the accessibility of the imidazole groups of the 2:2 complexes. The protonation capacity of the buried imidazole groups is reduced, suggesting that CB[8] could trigger proton release upon 2:2 complex formation. The addition of CB[8] to a solution containing V‐P‐ I3+ indeed released protons as monitored by pH‐metry and visualized by a coloured indicator. This property was used to induce a host/guest swapping, accompanied by a proton transfer, between V‐P‐I 3+⋅CB[7] and a CB[8] complex of 1‐methyl‐4‐(4‐pyridyl)pyridinium. The origin of this negative pKa shift is proposed to stand in an ideal charge state, and in the position of the two pH‐responsive fragments inside the two CB[8] which, alike residues engulfed in proteins, favour the deprotonated form of the guest molecules. Such proton release triggered by a recognition event is reminiscent of several biological processes and may open new avenues toward bioinspired enzyme mimics catalyzing proton transfer or chemical reactions.
Coordination Chemistry of P4S3 and P4Se3 towards the Iron Fragments [Fe(Cp)(CO)2]+ and [Fe(Cp)(PPh3)(CO)]+
Authors: Weis Philippe , Riddlestone Ian M. , Scherer Harald , Krossing Ingo 
Published: July 2019

AbstractThe complexes Ag(L)n[WCA] (L=P4S3, P4Se3, As4S3, and As4S4; [WCA]=[Al(ORF)4]− and [F{Al(ORF)3}2]−; RF=C(CF3)3; WCA=weakly coordinating anion) were tested for their performance as ligand‐transfer reagents to transfer the poorly soluble nortricyclane cages P4S3, P4Se3, and As4S3 as well as realgar As4S4 to different transition‐metal fragments. As4S4 and As4S3 with the poorest solubility did not yield complexes. However, the more soluble silver‐coordinated P4S3 and P4Se3 cages were transferred to the electron‐poor Fp+ moiety ([CpFe(CO)2]+). Thus, reaction of the silver salt in the presence of the ligand with Fp−Br yielded [Fp−P4S3][Al(ORF)4] (1 a), [Fp−P4S3][F(Al(ORF)3)2] (1 b), and [Fp−P4Se3][Al(ORF)4] (2). Reactions with P4S3 also yielded [FpPPh3−P4S3][Al(ORF)4] (3), a complex with the more electron‐rich monophosphine‐substituted Fp+ analogue [FpPPh3]+ ([CpFe(PPh3)(CO)]+). All complex salts were characterized by single‐crystal XRD, NMR, Raman, and IR spectroscopy. Interestingly, they show characteristic blueshifts of the vibrational modes of the cage, as well as structural contractions of the cages upon coordination to the Fp/FpPPh3 moieties, which oppose the typically observed cage expansions that lead to redshifts in the spectra. Structure, bonding, and thermodynamics were investigated by DFT calculations, which support the observed cage contractions. Its reason is assigned to σ and π donation from the slightly P−P and P−E antibonding P4E3‐cage HOMO (e symmetry) to the metal acceptor fragment.
Mechanistic Study on the Photogeneration of Hydrogen by Decamethylruthenocene
Authors: Rivier Lucie , Peljo Pekka , Maye Sunny , Méndez Manuel A. , Vrubel Heron , Vannay Laurent A. C. , Corminboeuf Clémence , Scanlon Micheál D. , Girault Hubert H. 
Published: July 2019

AbstractDetailed studies on hydrogen evolution by decamethylruthenocene ([Cp*2RuII]) highlighted that metallocenes are capable of photoreducing hydrogen without the need for an additional sensitizer. Electrochemical, gas chromatographic, and spectroscopic (UV/Vis, 1H and 13C NMR) measurements corroborated by DFT calculations indicated that the production of hydrogen occurs by a two‐step process. First, decamethylruthenocene hydride [Cp*2RuIV(H)]+ is formed in the presence of an organic acid. Subsequently, [Cp*2RuIV(H)]+ is reversibly reduced in a heterolytic reaction with one‐photon excitation leading to a first release of hydrogen. Thereafter, the resultant decamethylruthenocenium ion [Cp*2RuIII]+ is further reduced with a second release of hydrogen by deprotonation of a methyl group of [Cp*2RuIII]+. Experimental and computational data show spontaneous conversion of [Cp*2RuII] to [Cp*2RuIV(H)]+ in the presence of protons. Calculations highlight that the first reduction is endergonic (ΔG0=108 kJ mol−1) and needs an input of energy by light for the reaction to occur. The hydricity of the methyl protons of [Cp*2RuII] was also considered.
A Combined Experimental and Theoretical Study of the Versatile Reactivity of an Oxocerium(IV) Complex: Concerted Versus Reductive Addition
Authors: Castro Ludovic , So Yat‐Ming , Cho Chang‐woo , Lortz Rolf , Wong Kai‐Hong , Wang Kai , Arnold Polly L. , Au‐Yeung Ka‐Chun , Sung Herman H.‐Y. , Williams Ian D. , Leung Wa‐Hung , Maron Laurent 
Published: July 2019

AbstractA combined experimental and theoretical investigation on the cerium(IV) oxo complex [(LOEt)2Ce(=O)(H2O)]⋅MeC(O)NH2 (1; LOEt−=[Co(η5‐C5H5){P(O)(OEt)2}3]−) demonstrates that the intermediate spin‐state nature of the ground state of the cerium complex is responsible for the versatility of its reactivity towards small molecules such as CO, CO2, SO2, and NO. CASSCF calculations together with magnetic susceptibility measurements indicate that the ground state of the cerium complex is of multiconfigurational character and comprised of 74 % of CeIV and 26 % of CeIII. The latter is found to be responsible for its reductive addition behavior towards CO, SO2, and NO. This is the first report to date on the influence of the multiconfigurational ground state on the reactivity of a metal–oxo complex.
Dopaminergic modulation of olfactory‐evoked motor output in sea lampreys (Petromyzon marinus L.)
Authors: Beauséjour Philippe‐Antoine , Auclair François , Daghfous Gheylen , Ngovandan Catherine , Veilleux Danielle , Zielinski Barbara , Dubuc Réjean 
Published: July 2019

AbstractDetection of chemical cues is important to guide locomotion in association with feeding and sexual behavior. Two neural pathways responsible for odor‐evoked locomotion have been characterized in the sea lamprey (Petromyzon marinus L.), a basal vertebrate. There is a medial pathway originating in the medial olfactory bulb (OB) and a lateral pathway originating from the rest of the OB. These olfactomotor pathways are present throughout the life cycle of lampreys, but olfactory‐driven behaviors differ according to the developmental stage. Among possible mechanisms, dopaminergic (DA) modulation in the OB might explain the behavioral changes. Here, we examined DA modulation of olfactory transmission in lampreys. Immunofluorescence against DA revealed immunoreactivity in the OB that was denser in the medial part (medOB), where processes were observed close to primary olfactory afferents and projection neurons. Dopaminergic neurons labeled by tracer injections in the medOB were located in the OB, the posterior tuberculum, and the dorsal hypothalamic nucleus, suggesting the presence of both intrinsic and extrinsic DA innervation. Electrical stimulation of the olfactory nerve in an in vitro whole‐brain preparation elicited synaptic responses in reticulospinal cells that were modulated by DA. Local injection of DA agonists in the medOB decreased the reticulospinal cell responses whereas the D2 receptor antagonist raclopride increased the response amplitude. These observations suggest that DA in the medOB could modulate odor‐evoked locomotion. Altogether, these results show the presence of a DA innervation within the medOB that may play a role in modulating olfactory inputs to the motor command system of lampreys.
A First‐in‐Human Clinical Study With TRV734, an Orally Bioavailable G‐Protein–Biased Ligand at the μ‐Opioid Receptor
Authors: James Ian E. , Skobieranda Franck , Soergel David G. , Ramos Kimberly A. , Ruff Dennis , Fossler Michael J. 
Published: July 2019

AbstractTRV734 is an orally bioavailable G‐protein–biased ligand at the μ‐opioid receptor. In nonclinical studies it was potently analgesic while causing less gastrointestinal dysfunction than morphine, suggesting unique benefits in acute pain management. A 2‐part, first‐in‐human study was conducted with ascending doses of TRV734 to explore its tolerability, pharmacokinetics, and pharmacodynamics in healthy volunteers. TRV734 was well tolerated over the dose range 2 to 250 mg when administered orally. Plasma TRV734 maximum concentration and area under the plasma concentration–time curve generally increased with dose, while time to maximum concentration was similar across doses (0.5–1.3 h). The half‐life increased with dose from 10 mg through 150 mg (0.75–2.28 h) but was similar from 150 mg through 250 mg. Pupil constriction, confirming central nervous system μ‐opioid receptor engagement, correlated with higher plasma TRV734 concentrations; the greatest reductions in pupil diameter occurring between 0 and 4 hours after dosing (–2.9 mm/h, with reduction peaking at 1 hour, and returning to baseline by 8 hours). Following administration of TRV734 125 mg under fasted or fed conditions, there was no significant difference in bioavailability when given as a solution or drug in capsule to fasted subjects. When drug in capsule was given to subjects following a high‐fat meal, absorption was slowed, resulting in decreased peak concentrations, but area under the plasma concentration–time curve was not affected.
Cat‐Tail‐Like Mesostructured Silica Fibers Decorated with Gold Nanowires: Synthesis, Characterization, and Application as Stretchable Sensors
Authors: Zhang Zhijia , Yap Lim Wei , Dong Dashen , Shi Qianqian , Wang Yan , Cheng Wenlong , Han Xiaojun 
Published: July 2019

AbstractInvited for this month's cover are the collaborating groups of Prof. Xiaojun Han from Harbin Institute of Technology, China and Prof. Wenlong Cheng from Monash University, Australia. The cover picture shows how a stretchable sensor made from a 3D structure comprising mesostructured silica fibers decorated with gold nanowires exhibits reliable resistance signals for real‐time response to radial artery blood pulses. This work reinforces the idea of smart material hybridization and may offer flexible materials for real‐time, in situ health monitoring applications. Read the full text of the article at 10.1002/cplu.201900043.
Loss of a chloroplast encoded function could influence species range in kelp
Authors: Rana Shivani , Valentin Klaus , Bartsch Inka , Glöckner Gernot 
Published: July 2019

AbstractKelps are important providers and constituents of marine ecological niches, the coastal kelp forests. Kelp species have differing distribution ranges, but mainly thrive in temperate and arctic regions. Although the principal factors determining biogeographic distribution ranges are known, genomics could provide additional answers to this question.We sequenced DNA from two Laminaria species with contrasting distribution ranges, Laminaria digitata and Laminaria solidungula. Laminaria digitata is found in the Northern Atlantic with a southern boundary in Brittany (France) or Massachusetts (USA) and a northern boundary in the Arctic, whereas L. solidungula is endemic to the Arctic only. From the raw reads of DNA, we reconstructed both chloroplast genomes and annotated them. A concatenated data set of all available brown algae chloroplast sequences was used for the calculation of a robust phylogeny, and sequence variations were analyzed.The two Laminaria chloroplast genomes are collinear to previously analyzed kelp chloroplast genomes with important exceptions. Rearrangements at the inverted repeat regions led to the pseudogenization of ycf37 in L. solidungula, a gene possibly required under high light conditions. This defunct gene might be one of the reasons why the habitat range of L. solidungula is restricted to lowlight sublittoral sites in the Arctic. The inheritance pattern of single nucleotide polymorphisms suggests incomplete lineage sorting of chloroplast genomes in kelp species.Our analysis of kelp chloroplast genomes shows that not only evolutionary information could be gleaned from sequence data. Concomitantly, those sequences can also tell us something about the ecological conditions which are required for species well‐being.
Strong muscles, weak heart: testosterone‐induced cardiomyopathy
Authors: Doleeb Sarah , Kratz Ann , Salter Monica , Thohan Vinay 
Published: July 2019

AbstractExogenous anabolic androgen steroid use is associated with adverse cardiovascular outcomes. A 53‐year‐old bodybuilder presented with 3 months of exertional dyspnoea. Physical examination showed tachycardia and pan‐systolic murmur; an echocardiogram showed a left ventricular ejection fraction (EF) of 15%. Evaluations included normal coronary angiogram, iron panel and thyroid studies, a negative viral panel (human immunodeficiency virus, Lyme disease, and hepatitis), and urine toxicology. He admitted to intramuscular anabolic steroid use; his testosterone level was 30 160.0 ng/dL (normal 280–1100 ng/dL). In addition to discontinuation of anabolic steroid use, he was treated with guideline‐directed heart failure medical therapy. Repeat echocardiogram at 6 months showed an EF of 54% and normalized testosterone level of 603.7 ng/dL. Anabolic steroid use is a rare, reversible cause of cardiomyopathy in young, otherwise healthy athletes; a high index of suspicion is required to prevent potentially fatal side effects.
An overview of security and privacy in smart cities' IoT communications
Authors: Al‐Turjman Fadi , Zahmatkesh Hadi , Shahroze Ramiz 
Published: July 2019

AbstractSmart cities have brought significant improvements in quality of life and services to citizens and urban environments. They are fully enabled to control the physical objects in real time and provide intelligent information to citizens in terms of transport, healthcare, smart buildings, public safety, smart parking, and traffic system and smart agriculture, and so on. The applications of smart cities are able to collect sensitive information. However, various security and privacy issues may arise at different levels of the architecture. Therefore, it is important to be aware of these security and privacy issues while designing and implementing the applications. This paper highlights main applications of smart cities and addresses the major privacy and security issues in the architecture of the smart cities' applications. It also reviews some of the current solutions regarding the security and privacy of information‐centric smart cities' applications and presents future research challenges that still need to be considered for performance improvement.
Uplink cooperative diversity using power‐domain nonorthogonal multiple access
Authors: Uddin Mohammed Belal , Kader Md Fazlul , Shin Soo Young 
Published: July 2019

AbstractIn this paper, an uplink scheme that exploits cooperative diversity using power domain nonorthogonal multiple access (NOMA), termed UCD‐NOMA, with successive interference cancelation receivers is proposed. A two‐user case is considered, where both the NOMA users can communicate with the base station directly and indirectly via a half‐duplex decode‐and‐forward relay. Under perfect and imperfect successive interference cancelation assumptions, the ergodic sum capacity, outage probability, and outage sum capacity of the considered protocol are analyzed over the Rayleigh fading channel. As a protocol with which to compare the proposed UCD‐NOMA protocol, an uplink cooperative network using a conventional multiple access technique (termed UCD‐OMA) is also considered and analyzed. The performance excellence of UCD‐NOMA as compared to UCD‐OMA is clarified through simulations and theoretical analyses.
Generalized PVO‐based dynamic block reversible data hiding for secure transmission using firefly algorithm
Authors: Abbasi Rashid , Faseeh Qureshi Nawab Muhammad , Hassan Haseeb , Saba Tanzila , Rehman Amjad , Luo Bin , Bashir Ali Kashif 
Published: July 2019

AbstractIn this paper, we proposed a novel generalized pixel value ordering–based reversible data hiding using firefly algorithm (GPVOFA). The sequence of minimum and maximum number pixels value has been used to embed the secret data while prediction and modification are held on minimum, and the maximum number of pixel blocks is used to embed the secret data into multiple bits. The host image is divided into the size of noncoinciding dynamic blocks on the basis of firefly quadtree partition, whereas rough blocks are divided into a larger size; moreover, providing more embedding capacity used small flat blocks size and optimal location in the block to write the information. Our proposed method becomes able to embed large data into a host image with low distortion. The rich experimental results are better, as compared with related preceding arts.
Collaboration for drug prevention: Is it possible in a “siloed” governmental structure?
Authors: Oldeide Olin , Fosse Elisabeth , Holsen Ingrid 
Published: July 2019

SummaryPurposeNorwegian municipalities report that drug misuse is the most important public health challenge. The municipalities play a unique role in drug prevention aimed at youth, since young people rely on several services in their daily lives that are organized by different municipal departments. However, the municipal structure is described as siloed, and the policy areas as differentiated. This situation has led to a need for integration between different policy sectors to prevent drug use and promote health. The following study explores how policymakers describe the structures for integration within local government in practice with regard to drug prevention aimed at youth, contributing to the ongoing debate on collaboration and integration in response to public health challenges.MethodsA single case study design was used to investigate the accounts of policymakers from different municipal departments in a Norwegian municipality following Axelsson and Axelsson's conceptual scheme of integration.FindingsCollaboration between departments was viewed as important to successfully address drug prevention; however, the policymakers recognized problems with integration. The participants described confusion regarding ownership between the departments and a perceived lack of a mandate for collaboration.ConclusionsThe findings and discussion illustrate that integration of drug prevention in a siloed structure relies on departments appreciating their respective roles in drug prevention and advisers experiencing a mandate to manage the siloes that exist in the organization. By gaining a better understanding of the siloed structures, we can provide valuable information needed to navigate them.