bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis of Dendrimer‐Stabilized Au Nanoparticles and Their Application in the Generation of Hydroxyl Radicals
Authors: Li Ning , Liu Xiang 
Published: September 2019

AbstractA facile approach for dendrimer stabilized gold nanoparticles and their application in the generation of hydroxyl radicals has been developed. Dendrimer stabilized AuNP‐1 exhibits more efficient catalytic activity than triehylene glycol stabilized AuNP‐2 in the generation of hydroxyl radicals, and further oxidized methylene blue (MB) to MB‐OH. In addition, the AuNP‐1 induced •OH generation is more notable at neutral pH than at the basic or acidic pH level.
Ultraclean Pure Shift NMR Spectroscopy with Adiabatic Composite Refocusing Pulses: Application to Metabolite Samples
Authors: Kakita Veera Mohana Rao , Rachineni Kavitha , Hosur Ramakrishna V 
Published: September 2019

AbstractIn Pure shift NMR (pure shift yielded by chirp pulse excitation (PSYCHE)) Sideband Averaging by Periodic PHase Incrementation of Residual J Evolution (SAPPHIRE) has proved to be a very useful technique for obtaining clean high‐resolution NMR spectra; SAPPHIRE suppresses homo‐decoupling sidebands resulting in high‐quality pure shift spectra. As a consequence, it enables circumventing dynamic range problems for complex mixtures having wide range of concentrations of constituents; in conventional PSYCHE spectra, the signals of low concentration constituents may get masked by the sidebands. However, the SAPPHIRE‐PSYCHE scheme is very sensitive to pulse/power calibrations and does not perform well for miscalibrations. In this background we propose here an improvement employing adiabatic composite refocusing pulses (ad‐SAPPHIRE‐PSYCHE) which has enabled us to obtain ultraclean pure shift NMR spectra with high resolution. The resulting improvements with the new scheme have been demonstrated on metabolite samples, honey and peppermint oil, and we believe that this will become routinely usable in commercial environments using autosamplers and with technically not‐so‐well trained researchers.
Transition Metal Complexes of (E)‐2((2‐hydroxybenzylidene) amino‐3‐mercaptopropanoic acid: XRD, Anticancer, Molecular modeling and Molecular Docking Studies
Authors: El‐ajaily Marei M. , Sarangi Ashish K. , Mohapatra Ranjan K. , Hassan Saffa S. , Eldaghare Rehab N. , Mohapatra Pranab K. , Raval Mukesh K. , Das Debadutta , Mahal Ahmed , Cipurkovic Amira , Al‐Noor Taghreed H. 
Published: September 2019

AbstractThe anticancer studies of a Schiff base; (E)‐2((2‐hydroxybenzylidene)amino‐3‐mercaptopropanoic acid (H2L) (obtained from 2‐hydroxybenzaldehyde and L‐cysteine) and its transition metal complexes have been reported. The evaluation of the growth inhibitory action was studied for the compounds against human colon carcinoma (HCT‐116), human hepatocellular liver carcinoma (HEPG‐2), normal melanocytes (HFB‐4) and human breast carcinoma (MCF‐7) cell lines. The obtained results revealed that the Schiff base and its chelates are active against human hepatocellular liver carcinoma (HEPG‐2) cell lines. The powder X‐ray diffraction analysis for the compounds was carried out through Phillips X′Pert High score software. The density functional theory computation for ligand and Co(II), Ni(II) and Cu(II) metal complexes were made to understand the mode of bonding by GAUSSIAN 03 rev. A.01 programme. The quantitative structure‐activity relationship investigation was performed by using HyperChem Professional 8.0.3 software to understand the biological potency of the ligands. Moreover, a docking analysis using iGEMDOCKv2.1 software was carried out against the kinase enzyme PDB ID:1fvv.
Aminotriazole Derivative as Anti‐Corrosion Material for Iraqi Kerosene Tanks: Electrochemical, Computational and the Surface Study
Authors: Yaqo Eva A. , Anaee Rana A. , Abdulmajeed Majid H. , Tomi Ivan H. R. , Kadhim Mustafa M. 
Published: September 2019

AbstractA triazole inhibitor, 3,5‐di(4‐hydroxyphenyl)‐4‐amino‐1,2,4‐triazole (HAT), was investigated as an anticorrosion material for carbon steel in Iraqi kerosene tanks using Tafel polarization method at (303, 313, 323, and 333 K) and (100‐500 ppm) in kerosene medium. The results showed that the highest inhibition efficiency was obtained at 86.74% in 100 ppm and 333 K. The studied thermodynamic parameters show that the adsorption isotherm of the HAT inhibitor on the steel surface was identical to Langmuir isotherm. The polarization behavior revealed that this inhibitor acts as a mixed‐type inhibitor, the corrosion inhibition data have been measured and discussed in details to predict the performance of the inhibitor. The morphology of the inhibited surfaces was characterized using scanning electron microscopy/energy dispersive X‐ray spectroscopy (SEM/EDS) and an atomic force microscope (AFM). Furthermore, the Fourier transform infrared (FT‐IR) technique was used to show the interaction between HAT and the steel surface. Also, the antimicrobial activity of HAT inhibitor against some types of corrosive bacteria was examined. In addition, quantum chemical parameters were calculated by density functional theory to reveal the active centers of the inhibitor and clarify the correlation of molecular structure of the inhibitor and its efficiency of the inhibition.
Morphological Stability and Catalytic Performance of Supported and Unsupported Dendritic Gold Nanowire Catalysts
Authors: Imura Yoshiro , Kataoka Hiroki , Saito Haruna , Minakawa Muneharu , Morita‐Imura Clara , Kawai Takeshi 
Published: September 2019

AbstractShape‐controlled noble metal nanocrystals, such as nanoflowers and nanowires, are very attractive as nanocatalysts with excellent catalytic performance. Therefore, it is important to examine and improve the morphological stability and catalytic performance of shape‐controlled nanocrystals. This study showed that dendritic Au nanowires have a high catalytic activity compared with spherical Au nanoparticles, although the catalytic activity of the dendritic Au nanowires decreased after standing in aqueous solution for 16 days due to changes in their morphology. We prepared alumina‐supported dendritic Au nanowire powder by a seed growth method using supported Au nanoparticles as seed materials. The catalytic activity and morphology of the dried, supported dendritic Au nanowires did not change after standing for 16 days in air.
Promotional Effects of Transition Metal Modification over Al2O3 for CH3SH Catalytic Oxidation
Authors: Yi Honghong , Zhang Xiaodong , Tang Xiaolong , Zhao Shunzheng , Ma Chuanbo , Han Wen , Song Lingling 
Published: September 2019

AbstractIn this work, a series of metal‐modified alumina catalysts by ultrasonic‐assisted were prepared and the activity for the CH3SH catalytic oxidation were evaluated. The investigation shown that metal‐modified alumina catalysts could obviously promote the conversion of CH3SH. The activity by different metal‐modified alumina catalysts decreased in turn: 15%Cu‐Al2O3 > 15%Fe‐Al2O3 > 15%Mn‐Al2O3 > 15%Ce‐Al2O3 > 15%Co‐Al2O3 > Al2O3.The catalysts were characterized in comprehensive by X‐ray diffraction (XRD), adsorption‐desorption isotherms of N2, hydrogen temperature‐programmed reduction (H2‐TPR), carbon dioxide temperature‐programmed desorption (CO2‐TPD) and ammonia temperature‐programmed desorption (NH3‐TPD). We found that more surface oxygen species were formed on the metal‐modified alumina catalysts, and this feature can improve the catalytic activity of the catalysts. On the basis of the characterization results, the number of weak and middle basic sites were increased by the metal (Cu, Fe, Co, Ce and Mn) modified Al2O3, which were enhanced the high acid CH3SH adsorption. At the same time, the optimal loading amount of Cu was 15%. Based on the above analysis, a possible reaction mechanism of catalytic oxidation of CH3SH by Cu‐Al2O3 was proposed.
Application of simple and sensitive LC‐MS/MS approach for trace level quantification of potential genotoxic impurities in lamivudine salicylate formulations
Authors: Ganji Sreenivasula Rao , Gopireddy Venkata Subba Reddy 
Published: September 2019

AbstractA new liquid chromatography with tandem mass spectrometry systematic procedure was envisaged for determination of l‐menthol glyoxylate and (1R,2S,5R)‐menthyl‐5(R,S)‐acetoxy‐(1,3)‐oxathiolane‐2(R)‐carboxylate, the potential genotoxic impurities in lamivudine salicylate drug formulation. The process describes an effective use of Hypersil BDS C8 (50 mm × 4.6 mm, 3.0 µm) column retained at 40°C and positive ion electrospray ionization in multiple reaction‐monitoring mode for quantification of two genotoxic impurities. The mobile phase comprises of 60:40 ratio of 5 mM ammonium formate and combination of acetonitrile/methanol (50:50 v/v) pumped at the flow rate of 0.5 mL/min with run time 10 min. This approach was validated for robustness, reproducibility, precision, linearity, accuracy, limit of detection and limit of quantification by following ICH guidelines. The established approach is able to assess two genotoxic impurities at 0.3 ppm (LOQ) against to 2.0 mg/mL of lamivudine. The linearity of this approach is found to 0.3–10.0 ppm, which meets the quantified accepted level (5.0 ppm) in LOQ‐200% range with the correlation coefficients of 0.999 and 0.997. Accuracy was arrived between 98.7–103.1%. The validated method could be highly useful as a good quality assessment tool for quantitation of genotoxic impurities in lamivudine formulation.
Evolution of the untouchables: Phylogenetics and classification of Cnidoscolus (Euphorbiaceae)
Authors: Maya‐Lastra Carlos A. , Steinmann Victor W. 
Published: September 2019

AbstractCnidoscolus (Euphorbiaceae) is an American genus of 99 species, distributed from the United States to Argentina and the Antilles. The genus is noteworthy due to the presence of stinging hairs, a feature otherwise very rare in Euphorbiaceae. Here we constructed a phylogenetic hypothesis for relationships in Cnidoscolus using both nuclear (ITS) and chloroplast (psbA‐trnH, trnL‐trnF) markers. We included 44 species and 7 additional subspecies (of 4 species), which represent a broad geographic and taxonomic sample of the genus. The nuclear and chloroplast datasets were analyzed separately. Various incongruencies were detected between the nuclear and plastid phylogenies, and in general, the ITS reconstruction is better resolved and has more clades that are highly supported. In both analyses, Cnidoscolus is confirmed to be monophyletic and composed of two major lineages: a northern clade that comprises species distributed primarily in North and Central America and a southern clade composed of mostly South American species. We conducted ancestral reconstructions of three characters important in the classification of the genus: (1) primary leaf venation, (2) number of staminal whorls in the androecium, and (3) petiolar glands. Based on morphology and the molecular phylogeny, we propose an updated infrageneric classification that recognizes eight sections and two subsections, and we place 98 of the accepted species into this new classification, with one species' position uncertain.
Fluorescence characterization of organic matter and fouling: Case study in a full‐scale reverse osmosis membrane treatment plant
Authors: Bergman Lauren E. , Jones Kimberly L. , VanBriesen Jeanne M. 
Published: September 2019

AbstractMembranes used for water treatment are subject to organic fouling, caused by organic matter in source water. Characterizing organic matter has the potential to improve fouling prediction since the development of an organic fouling layer on the membrane is dependent on the specific characteristics of the organic matter. A field study was performed at a full‐scale reverse osmosis water treatment plant that treats secondary wastewater effluent for industrial reuse at a power plant. Samples were collected at various points within the treatment process and were analyzed for turbidity, total organic carbon (TOC), conductivity, and fluorescence Excitation Emission Matrices (EEM). Parallel factor analysis (PARAFAC) was used to generate representative fluorescence measurements of the organic matter. Results indicate that TOC and fluorescence measurements were effective in differentiating between two observed fouling periods at multiple locations within the treatment plant. However, none of the water quality measurements were effective in tracking treatability of organic matter throughout pretreatment. The results of this case study provide important information about the relationship between fluorescence NOM signals and membrane fouling that can be used in future online detection systems.Practitioner points

TOC and fluorescence measurements were effective in differentiating between the high fouling and low fouling periods.

Water quality measurements were not effective in tracking changes in organic matter throughout pretreatment.

Implementation of online fluorescence monitoring of fouling potential could be used for real‐time process control.
Governing by Evaluation: Setting the Scene
Authors: Segerholm Christina , Rönnberg Linda , Lindgren Joakim , Hult Agneta 
Published: September 2019

AbstractThis introductory chapter starts by outlining the aim of the book: to analyse and discuss the interplay between governing, evaluation and knowledge with an empirical focus on Swedish higher education. It then goes on to locate this aim and the intended contribution within the wider research context and in previous studies. The chapter also highlights some important national traits of the Swedish case and Swedish higher education policy development, before presenting the overall conceptual frame employed in the book and the project it builds on. Finally, an outline of the forthcoming chapters is provided.
Europe in Sweden
Authors: Segerholm Christina , Hult Agneta 
Published: September 2019

AbstractThe increased importance given to European policy concerning evaluation and quality assurance in higher education in the Swedish national policy context is explored in this chapter. The description rests on interviews with what here is labelled policy brokers and on the material from the European Association for Quality Assurance in Higher Education (ENQA), as well as government bills, parliamentary minutes, national agency reports, and university teachers’ union journals. The results show that ENQA membership requirements played a significant role in the Swedish policy debate on the design of the 2016 national evaluation and quality assurance system. Dissemination channels between Europe and Sweden are populated by individuals with similar functions and positions, e.g. that ministers often meet ministers. Within Sweden, European policy is disseminated by and through individuals who move between different positions within the ministry of education, national agencies, and higher education institutions. Different organisations also communicate with each other within Sweden, ensuring European policies reaching into higher education institutions. Such European governing attempts are carried out in activities like networks, conferences, papers, guidelines, and by using different forms of knowledge, both inscribed, embodied, and enacted.
Quality Evaluations and the Media
Authors: Rönnberg Linda 
Published: September 2019

AbstractThe aim of this chapter is to analyse how results from the 2011 to 2014 national evaluation and quality assurance (EQA) system were communicated to and via the media. First, the analysis focuses on the attempted media framing, as manifested in press releases of national evaluations from the responsible national agencies. Second, the higher education institution-media interactions, in the context of two national quality evaluations from two subject areas (education and specialist nursing), are analysed from the perspective of how four higher education institutions’ attempted framings were (re)presented by the media. The chapter concludes with a discussion pointing to interdependence and possible reinforcement of the media-quality assurance relationship and points to some possible implications for education governing. The chapter also discusses the silences and articulations that could not be detected in the studied data, as situated within the context of reputation management and media display in the contemporary “evaluation society”.
Relaunching National Evaluation and Quality Assurance: Expectations and Preparations
Authors: Segerholm Christina 
Published: September 2019

AbstractIn this chapter, we describe and analyse the design of the evaluation and quality assurance system decided by the Swedish Parliament in 2016. Particular stress is put on how one part of this system – the institutional reviews of the higher education institutions’ internal quality assurance processes – was set up by the Swedish Higher Education Authority (SHEA). The aim was to explore governing of higher education in the signals expressed through the design and requirements decided by the SHEA. The SHEA public reports, guidelines, criteria, and templates for the higher education institutions and evaluators, and interviews with SHEA staff were used for this purpose. The analysis shows that the Standards and Guidelines for Quality Assurance in the European Higher Education Area were important influences in the design work. It also shows that the design supports the governing by objectives and outcomes logic and a notion of “quality” in higher education as equivalent to work with internal quality assurance systems at higher education institutions. We argue that this design forms the basis for constitutive effects like an instrumental notion of higher education.
Improving Deep Generative Models with Randomized SMILES
Authors: Arús-Pous Josep , Johansson Simon , Prykhodko Oleksii , Bjerrum Esben Jannik , Tyrchan Christian , Reymond Jean-Louis , Chen Hongming , Engkvist Ola 
Published: September 2019

AbstractA Recurrent Neural Network (RNN) trained with a set of molecules represented as SMILES strings can generate millions of different valid and meaningful chemical structures. In most of the reported architectures the models have been trained using a canonical (unique for each molecule) representation of SMILES. Instead, this research shows that when using randomized SMILES as a data amplification technique, a model can generate more molecules and those are going to accurately represent the training set properties. To show that, an extensive benchmark study has been conducted using research from a recently published article which shows that models trained with molecules from the GDB-13 database (975 million molecules) achieve better overall chemical space coverage when the posterior probability distribution is as uniform as possible. Specifically, we created models that generate nearly all the GDB-13 chemical space using only 1 million molecules as training set. Lastly, models were also trained with smaller training set sizes and show substantial improvement when using randomized SMILES compared to canonical.
Characterization of Quantum Derived Electronic Properties of Molecules: A Computational Intelligence Approach
Authors: Valdés Julio J. , Tchagang Alain B. 
Published: September 2019

AbstractThe availability of BIG molecular databases derived from quantum mechanics computations represent an opportunity for computational intelligence practitioners to develop new tools with same accuracy but much lower computational complexity compared to the costly Schrödinger equation. In this study, unsupervised and supervised learning methods are applied to investigate the internal structure of the data and to learn the mapping between the atomic coordinates of molecules and their properties. Low dimensional spaces revealed a well defined clustering structure as defined by the measures used for comparing molecules based their atom distributions and chemical composition. Supervised learning techniques were applied on the original predictor variables, as well as on a subset of selected variables found using evolutionary algorithms guided by residual variance analysis (Gamma Test). Black and white box modeling approaches were used (random forests, neural networks and model trees and adaptive regression respectively). All of them delivered good performance, error and correlation-wise, with neural networks producing the best results. In particular white box techniques obtained explicit functional dependencies, some of them achieving considerably reduction of the feature set and expressed as simple models.
Prognostic Impact of Tumor Doubling Time in Patients with Metachronous Lung Cancer
Authors: Asakura Keisuke , Yoshida Yukihiro , Sakurai Hiroyuki , Nakagawa Kazuo , Motoi Noriko , Watanabe Shun‐ichi 
Published: September 2019

AbstractBackgroundGood prognosis following surgery for metachronous lung cancer has been reported. However, prognostic factors have not been fully investigated. The purpose of this study was to identify the preoperative predictor of survival in metachronous lung cancer.MethodsPatients who underwent a second pulmonary resection for metachronous lung cancer at our institution between 2000 and 2014 were analyzed.ResultsA retrospective chart review identified 86 eligible patients (of 6213; 1.4%). The 5‐year overall survival was 77%. All 86 cancers met Martini and Melamed's criteria for second primary cancer. However, on pathological examination based on morphological concordance between the initial and metachronous cancer, 73 (85%) cases were diagnosed as second primary cancer and 13 (15%) as a possible recurrent tumor. The 5‐year overall survivals were 82% for second primary cancers and 52% for possible recurrent tumors. Tumor doubling time > 180 days (p < 0.001), pathological diagnosis of second primary cancer (p = 0.013), pathological stage IA (p = 0.016), interval between resections > 2 years (p = 0.040), and consolidation/tumor diameter ratio ≤ 0.5 (p = 0.045) were associated with superior overall survival. Multivariate Cox regression analysis identified tumor doubling time > 180 days as the only independent predictor of overall survival (hazard ratio 3.600, 95% confidence interval 1.226–10.338; p = 0.0196).ConclusionsSurgical resection for metachronous lung cancer is effective and feasible. Particularly, a tumor doubling time > 180 days is associated with superior survival in patients with metachronous lung cancer.