bluuebunny/crossref_metadata_2025_split huggingface dataset:
Comparison of Machine Learning Algorithms in Screening Potential Additives to Ni/Al2O3 Methanation Catalysts for Improving the Anti‐Coking Performance
Authors: Han Xiaoxia , Yue Lin , Zhao Chaofan , Jiang Shaohua , Liu Junjie , Li Yuting , Ren Jun 
Published: October 2019

AbstractIn this paper, the 16 physicochemical properties of 56 elements were processed through principal component analysis (PCA) transformation and Gaussian mixture model clustering. And then, a pool of eleven representative elements was chosen for subsequent experiments on resistance to carbon deposition. Based on the experimental results and the principal components of the selected elements, radial basis function network (RBFN), support vector machine (SVM) and Gaussian process regression (GPR) models were constructed, respectively. Compared with other models, the prediction results of GPR model are more accurate. It predicted that W element is the most effective additive, which was confirmed by further experiments. To our knowledge, this finding has not yet been formally reported in the literature. The application and implementation of this strategy provides new ideas for high dimensional, small sample and nonlinear catalyst data modeling.
Catalyst‐Free and Selective Ring Openings of N‐Tosylaziridines: Good Approaches to β‐Amino Sulfones, β‐Bis(amino)thioethers, 1,2‐Azide Amines and 1,2‐Diamines
Authors: Li Xing , Zheng Leijie , Li Nana , Chang Honghong , Gao Wenchao , Wei Wenlong , Chen Wenwen 
Published: October 2019

AbstractFour kinds of catalyst‐free and highly selective C−N bond functionalizations have been achieved through ring openings of N‐tosylaziridines with sodium sulfonates, sodium sulfide, sodium azide and amines, respectively. DMF was found to be a highly efficient solvent to afford the corresponding β‐amino sulfones, β‐bis(amino)thioethers, 1,2‐azide amines and 1,2‐diamines in the absence of any catalyst with good to excellent yields and good regioselectivity.
Electroacoustic Quantification of Surface Bound Ligands in Functionalized Silica and Iron Oxide Nanoparticles
Authors: Renner Alexander M. , Schütz Markus B. , Moog Daniel , Fischer Thomas , Mathur Sanjay 
Published: October 2019

AbstractThe electrokinetic sonic amplitude (ESA) is one of the most versatile techniques for deriving the zeta potential of nanoparticles before, during and after surface functionalization with different ligands, thus overcoming current limitations of well‐established electrophoretic measurement principles. We present a novel method for direct quantification of accessible hydroxide groups available on the surface of silica nanoparticles by the ESA effect, supported by simultaneous electrical conductivity measurements. Moreover, the in‐operando determination of varying zeta potential during addition of carboxylic acids demonstrate a profound way to quantify surface‐bound ligands, which still poses a challenge in following the surface modification of nanoparticles. In this study, phase pure cuboidal hematite particles were chosen as a model system with an initial zeta potential between +50 and +55 mV in ethanol. Using both citric acid and 10‐undecynoic acid as surface‐modifiers, the correlation between the degree of surface functionalization and zeta potential was investigated. The decrease of zeta potential of hematite particles during the titration of 10‐undecynoic acid or citric acid could be directly correlated to a successful surface functionalization in contrast to a surface protonation, which would be expected in case of both carboxylic acids. Furthermore, the addition of 10‐undecynoic acid led to a stabilization effect on the zeta potential of cuboidal hematite particles. These results highlight the hitherto unexplored potential of ESA techniques as a quantification method in nanoparticle surface modification.
Synthesis of Pyrazolin‐5‐one Derivatives Clubbed with Thiazole and/or Thiadiazole and Evaluation of Their Antioxidant and Cytotoxic Activities
Authors: k. Okla Mohammad , Alamri Saudi A. , Alaraidh Ibrahim A. , AL‐ghamdi Abdullah A. , Soufan Walid H. , Allam Ahmed A. , Fouda Moustafa M. G. , Gaffer Hatem E. 
Published: October 2019

AbstractSynthesis of some new thiazolyl 2‐pyrazolin‐5‐one analogues was succeeded through the reaction of 3‐methyl‐1‐thiocarbamoyl‐2‐pyrazolin‐5‐one with different α‐halogenated derivatives via different routes. The physical and spectral analysis techniques were performed to demonstrate the proper structures of all incorporated analogues. The synthesized derivatives were investigated as cytotoxic agents against some important cell lines, in which the results displayed persuasive activities relative to the results of antibiotic standards. In addition, the antioxidant activity of the synthesized analogues was evaluated using ABTS•+ method. The preps analogues displayed respectable results as antioxidant agents, especially derivatives 14 a‐c and 11 a‐c due to the existence of thiadiazolyl and bis‐thaizolyl arms for pyrazoline ring, respectively.
Copper‐Mediated Decarboxylative C–H Arylation of Phenol Derivatives with ortho‐Nitrobenzoic Acids Using Phenanthroline‐Based Bidentate Auxiliary
Authors: Takamatsu Kazutaka , Hayashi Yoshihiro , Kawauchi Susumu , Hirano Koji , Miura Masahiro 
Published: October 2019

AbstractA copper‐mediated decarboxylative C–H arylation of phenol derivatives with ortho‐nitrobenzoic acid salts via phenanthroline‐directed C–H cleavage has been developed. The N,N‐bidentate phenanthroline auxiliary uniquely promotes the reaction only in the presence of a copper salt to produce the corresponding biaryls in acceptable yields. Moreover, the directing group can be easily introduced and removed. Additionally, preliminary computational mechanistic studies with DFT have also been performed.
Electrocatalytic Water Oxidation with Surface Anchored Mononuclear Manganese (II) ‐ Polypyridine Complexes
Authors: Mahanta Abhinandan , Barman Koushik , Jasimuddin Sk 
Published: October 2019

AbstractCatalytic oxidation of water by manganese complexes is of great interest because it can serve as a model for the natural oxygen evolving complex, Mn4CaO5. Complex compounds are highly active and tunable, but their limited stability and solubility restrict them for practical water oxidation applications. In the present article we have prepared surface anchored Mn(II)‐complexes, [MnII(H2O)2(X)2(dcbpy)] (where dcbpy= 4,4′‐dicarboxy‐2,2′‐bipyridine; X=acetate, sulphate, chloride ions) on gold electrode surface using self‐assembly process and applied for the electrocatalytic oxidation of water in neutral pH. The modified electrode was characterized by using different spectral, microscopic and electrochemical techniques. The Mn(II)‐acetate containing gold electrode (Mn(II)‐dcbpy‐Au) electrocatalytically oxidized water at a current density of 1.6 mA cm−2 with low overpotential ∼ 310 mV and a Tafel slope of 56 mV/decade. The modified electrode showed high electrochemical stability during controlled potential electrolysis. It was also observed that the Mn(II)‐acetate immobilized on dcbpy‐Au electrode showed higher electrocatalytic activity in oxidation of water than Mn(II)‐chloride or Mn(II)‐sulfate containing dcbpy‐Au electrode. The newly in‐situ generated Mn(II)‐complex modified electrode is inexpensive and highly efficient for the catalytic oxidation of water than the surface bound Mn‐based electrocatalysts reported previously.
Metal‐Free One‐Pot Three‐Component Synthesis of Quinazoline Derivatives via Peroxide‐Mediated Direct Oxidative Amination of C(sp3)–H Bonds
Authors: Huynh Tien V. , Doan Son H. , Trinh Khang H. , Ly Trang H. , Phan Anh L. T. , Nguyen Tung T. , Phan Anh N. Q. , Phan Nam T. S. 
Published: October 2019

AbstractAn efficient, one‐pot synthesis of 4‐substituted quinazoline derivatives via direct oxidative amination of C(sp3)–H bonds was demonstrated. The nature of the oxidant exhibited a considerable effect on the reaction, and tert‐butyl hydroperoxide in decane emerged as the best option. A variety of C1 sources could be used, affording 4‐substituted quinazolines in good yields. The three‐component reaction proceeded readily without any added catalyst, in which acetic acid from ammonium acetate was essential for the catalytic cycle. This protocol would offer a complementary pathway to previous methods in the synthesis of 4‐substituted quinazoline derivatives.
Copper(I)‐Catalyzed Azide‐Alkyne Cycloaddition Microwave‐Assisted: Preparation of 7‐(4‐Substituted‐1H‐1,2,3‐Triazol‐1‐yl)‐Fluoroquinolones
Authors: Hernández‐López Hiram , Leyva‐Ramos Socorro , Moncada‐Martínez Rosa Delia , López Jesús Adrián , Cardoso‐Ortiz Jaime 
Published: October 2019

AbstractNowadays, the pharmaceutical industry faces the challenge of innovating and increasing the productivity of new medicines due to the increasing multidrug resistance among bacteria, viruses and fungi. The main objective of the present study is connected quinolone and triazole molecules to enhance and broad antibacterial spectrum as well as to have multiple mechanisms of action. Preparation of 4‐substituted‐1H‐1,2,3‐triazol‐1‐yl in C‐7 of 6‐fluoro‐ and 6,8‐difluoro‐quinolone ring is showed. The synthesis involved the preparation of intermediate ethyl 7‐azide‐1‐ethyl‐fluoroquinolone‐3‐carboxylate, followed by copper(I)‐catalyzed azide‐alkyne cycloaddition to give 13 derivatives. The cycloaddition was carried out by two different methods, where it was observed that the microwave radiation was the best reaction condition, obtaining a range of yields of 47–93%, at 140 °C, 125Wmax for 10 minutes. Therefore, this methodology provided an easy pathway to synthesize a library of fluoroquinolones coupled to 1,2,3‐triazole, still unexplored.
Rhodanine‐Furan Bis‐Heterocyclic Frameworks Synthesis via Green One‐Pot Sequential Six‐Component Reactions: A Synthetic and Computational Study
Authors: Hooshmand Seyyed Emad , Ghadari Rahim , Mohammadian Reza , Shaabani Ahmad , Khavasi Hamid Reza 
Published: October 2019

AbstractCombinatorial construction of a drug‐like library of novel rhodanine‐furan bis‐heterocyclic scaffolds has been demonstrated through a novel one‐pot sequential six‐component reaction in water under ultrasound irradiation with 100% atom economy. The process is a sequence of tandem Michael reactions followed by domino cycloaddition/zwitterionic adduct formation/Mumm rearrangement/[1+4] cycloaddition processes, involving diverse primary amines, carbon disulfide, maleic anhydride, dialkyl acetylenedicarboxylates and various isocyanides. No catalyst was required, but the use of aqueous two‐phase (on water) conditions was critical. Docking and molecular dynamics calculations performed on human aldose reductase suggest that the bis‐heterocyclic frameworks formed may be useful inhibitors of this enzyme.
Facile Synthesis and Electrochemical Properties of Perovskite‐type CeMnO3 Nanofibers
Authors: Hu Quanli , Yue Bin , Yang Fan , Shao Hongyang , Wang Jinghui , Ji Lei , Jia Yongfeng , Wang Yin , Liu Jinghai 
Published: October 2019

AbstractPerovskite‐type CeMnO3 nanofibers (NFs) were effectively synthesized via electrospinning and consequent calcination processes. The nanofibers with porous surface exhibit a high specific surface area of 103.88 m2 g−1 with mesopores. The perovskite CeMnO3 NFs were characterized by X‐ray diffraction, Raman spectroscopy, UV‐vis diffuse reflectance spectrum, and X‐ray photoelectron spectroscopy. The microstructure and morphology of CeMnO3 were observed by scanning electron and transmission electron microscopes. The Energy‐dispersive X‐ray spectroscopy manifested the homogeneous distribution of cerium, manganese, and oxygen. The electrochemical properties of CeMnO3 NFs were implemented using cyclic voltammetry and galvanostatic charge‐discharge in alkaline aqueous electrolyte. The Faradic redox reaction occurred at the electrode surface was precisely concluded. The specific capacitance of CeMnO3 NFs was 159.59 F g−1 at the current density of 1 A g−1. This research offers a new strategy to synthesize CeMnO3 perovskite material for high‐performance supercapacitor, indicating its potential application as a supercapacitor electrode in energy storage devices.
Sweet spot prediction in tight sandstone reservoir based on well-bore rock physical simulation
Authors: Zhou Hai-ting , Li De-yong , Liu Xian-tai , Du Yu-shan , Gong Wei 
Published: October 2019

Abstract
To establish the relationship among reservoir characteristics and rock physical parameters, we construct the well-bore rock physical models firstly, considering the influence factors, such as mineral composition, shale content, porosity, fluid type and saturation. Then with analyzing the change rules of elastic parameters along with the above influence factors and the cross-plots among elastic parameters, the sensitive elastic parameters of tight sandstone reservoir are determined, and the rock physics template of sweet spot is constructed to guide pre-stack seismic inversion. The results show that velocity ratio and Poisson impedance are the most sensitive elastic parameters to indicate the lithologic and gas-bearing properties of sweet spot in tight sandstone reservoir. The high-quality sweet spot is characterized by the lower velocity ratio and Poisson impedance. Finally, the actual seismic data are selected to predict the sweet spots in tight sandstone gas reservoirs, so as to verify the validity of the rock physical simulation results. The significant consistency between the relative logging curves and inversion results in different wells implies that the utilization of well-bore rock physical simulation can guide the prediction of sweet spot in tight sandstone gas reservoirs.
Evaluation of Potential DNA-Damaging Effects of Nitenpyram and Imidacloprid in Human U937-Cells Using a New Statistical Approach to Analyse Comet Data
Authors: Bivehed Erik , Gustafsson Anton , Berglund Anders , Hellman Björn 
Published: October 2019

AbstractEven if the two neonicotinoids nitenpyram and imidacloprid have been considered safe for humans, their potential genotoxicity still remains a matter of discussion. The DNA-damaging effects of these two compounds were therefore evaluated in a lymphoma cell line of human origin (U-937) using the comet assay after 3-h exposure to up to 50 μM, with or without metabolic activation using S9 from human liver. The comet data were analysed using a traditional one-way ANOVA after pooling the data on cellular level, and a new alternative approach we have called Uppsala Comet Data Analysis Strategy (UCDAS). UCDAS is a proportional odds model tailored to continuous outcomes, taking the number of pooled cultures, slides and cells into consideration in the same analysis. To the best of our knowledge, the UCDAS approach when analysing comet data has never been presented before. Without metabolic activation, no increase in DNA damage was observed in the neonicotinoide-exposed cells. Nitenpyram was also without DNA-damaging effects when S9 was added. However, in the presence of S9, imidacloprid was found to increase the level of DNA damage. Whereas the ANOVA showed an increase (P < 0.001) both at 5 and 50 μM, UCDAS showed an increase only at the lowest concentration (P < 0.001). Based on these findings, the two neonicotinoids seem to be of little concern when it comes to their potential genotoxicity. However, since the U-937 cells were rather resistant to our positive controls, they may not be the best cells to use when evaluating potential genotoxicity of chemicals.
Recommender systems for IoT enabled quantified-self applications
Authors: Erdeniz Seda Polat , Menychtas Andreas , Maglogiannis Ilias , Felfernig Alexander , Tran Thi Ngoc Trang 
Published: October 2019

AbstractAs an emerging trend in big data science, applications based onthe Quantified-Self (QS)engage individuals in the self-tracking of any kind of biological, physical, behavioral, or environmental information as individuals or groups. There are new needs and opportunities for recommender systems to develop new models/approaches to support QS application users.Recommender systemscan help to more easily identify relevant artifacts for users and thus improve user experiences. Currently recommender systems are widely and effectively used in the e-commerce domain (e.g., online music services, online bookstores). Next-generation QS applications could include more recommender tools for assisting the users of QS systems based on their personal self-tracking data streams from wearable electronics, biosensors, mobile phones, genomic data, and cloud-based services. In this paper, we propose three new recommendation approaches for QS applications:Virtual Coach,Virtual Nurse, andVirtual Sleep Regulatorwhich help QS users to improve their health conditions.Virtual Coachworks like a real fitness coach to recommend personalized work-out plans whereasVirtual Nurseconsiders the medical history and health targets of a user to recommend a suitable physical activity plan.Virtual Sleep Regulatoris specifically designed for insomnia (a kind of sleep disorder) patients to improve their sleep quality with the help of recommended physical activity and sleep plans. We explain how these proposed recommender technologies can be applied on the basis of the collected QS data to create qualitative recommendations for user needs. We present example recommendation results ofVirtual Sleep Regulatoron the basis of the dataset from a real world QS application.
Bio-sludge from the Pulp and Paper Industry as Feed for Black Soldier Fly Larvae: A Study of Critical Factors for Growth and Survival
Authors: Norgren R. , Björkqvist O. , Jonsson A. 
Published: October 2019

Abstract
Pulp and paper bio-sludge (PPBS) has low economic value and is therefore often composted or incinerated. The purpose of this work is to evaluate the feasibility of using PPBS to breed black soldier fly (Hermetia illucens) larvae (BSFL), so improving resource efficiency and supplying protein and fat to the animal feed market. BSFL were reared on PPBS in a climate chamber on a laboratory scale in order to assess nutrient deficiency, inhibition and whether the BSFL recycle the PPBS well or not. The PPBS used came from a chemi-thermomechanical pulp/groundwood pulp mill. The effect of supplementing nutrient solution added either into the PPBS or as a free liquid surface were studied. Prepupae dry weight, survival rate until prepupae stage and residual dry PPBS were measured. The addition of reference diet leachate into the PPBS did not have a significant impact on the weight of the prepupae (2.0 mg) but the survival rate was significantly higher (16.0%). On the other hand, the addition of reference diet leachate as a free liquid surface had a significant impact on both the weight of the prepupae (4.8 mg) and the survival rate (25.7%). The bio-conversion and PPBS—reduction was as best 0.4 and 3.2% respectively. This study has proven that the nutrients in PPBS are not readily available to the larvae. Addition of reference diet leachate increase the survival rate which opens up for possibilities of co-digestion. However, it is clear that under the tested conditions, BSFL is not recycling PPBS well and BSFL as a method for recycling of PPBS need further research.

Graphic Abstract
Rationalized evaluation subgroups of mapping spaces between complex Grassmannians
Authors: Otieno Paul Antony , Gatsinzi Jean Baptiste , Onyango-Otieno Vitalis 
Published: October 2019

Abstract
We determine evaluation subgroups of the inclusion $$Gr(2,n)\hookrightarrow Gr(2,n+1)$$Gr(2,n)↪Gr(2,n+1) between complex Grassmannians.
Learning similarity measures from data
Authors: Mathisen Bjørn Magnus , Aamodt Agnar , Bach Kerstin , Langseth Helge 
Published: October 2019

AbstractDefining similarity measures is a requirement for some machine learning methods. One such method is case-based reasoning (CBR) where the similarity measure is used to retrieve the stored case or a set of cases most similar to the query case. Describing a similarity measure analytically is challenging, even for domain experts working with CBR experts. However, datasets are typically gathered as part of constructing a CBR or machine learning system. These datasets are assumed to contain the features that correctly identify the solution from the problem features; thus, they may also contain the knowledge to construct or learn such a similarity measure. The main motivation for this work is to automate the construction of similarity measures using machine learning. Additionally, we would like to do this while keeping training time as low as possible. Working toward this, our objective is to investigate how to apply machine learning to effectively learn a similarity measure. Such a learned similarity measure could be used for CBR systems, but also for clustering data in semi-supervised learning, or one-shot learning tasks. Recent work has advanced toward this goal which relies on either very long training times or manually modeling parts of the similarity measure. We created a framework to help us analyze the current methods for learning similarity measures. This analysis resulted in two novel similarity measure designs: The first design uses a pre-trained classifier as basis for a similarity measure, and the second design uses as little modeling as possible while learning the similarity measure from data and keeping training time low. Both similarity measures were evaluated on 14 different datasets. The evaluation shows that using a classifier as basis for a similarity measure gives state-of-the-art performance. Finally, the evaluation shows that our fully data-driven similarity measure design outperforms state-of-the-art methods while keeping training time low.
High-Power and Ultralong-Life Aqueous Zinc-Ion Hybrid Capacitors Based on Pseudocapacitive Charge Storage
Authors: Dong Liubing , Yang Wang , Yang Wu , Wang Chengyin , Li Yang , Xu Chengjun , Wan Shuwei , He Fengrong , Kang Feiyu , Wang Guoxiu 
Published: October 2019

Abstract
Rechargeable aqueous zinc-ion hybrid capacitors and zinc-ion batteries are promising safe energy storage systems. In this study, amorphous RuO2·H2O for the first time was employed to achieve fast and ultralong-life Zn2+ storage based on a pseudocapacitive storage mechanism. In the RuO2·H2O||Zn zinc-ion hybrid capacitors with Zn(CF3SO3)2 aqueous electrolyte, the RuO2·H2O cathode can reversibly store Zn2+ in a voltage window of 0.4–1.6 V (vs. Zn/Zn2+), delivering a high discharge capacity of 122 mAh g−1. In particular, the zinc-ion hybrid capacitors can be rapidly charged/discharged within 36 s with a very high power density of 16.74 kW kg−1 and a high energy density of 82 Wh kg−1. Besides, the zinc-ion hybrid capacitors demonstrate an ultralong cycle life (over 10,000 charge/discharge cycles). The kinetic analysis elucidates that the ultrafast Zn2+ storage in the RuO2·H2O cathode originates from redox pseudocapacitive reactions. This work could greatly facilitate the development of high-power and safe electrochemical energy storage.