bluuebunny/crossref_metadata_2025 huggingface dataset:
Wetting measurements as a tool to predict the thermoplastic/thermoset rubber compatibility in two‐component injection molding
Authors: Bex Gert‐Jan , Seveno David , De Keyzer Jozefien , Desplentere Frederik , Van Bael Albert
Published: November 2017

Recently a novel two‐component injection molding process has been developed combining thermoplastics with thermoset rubbers. Since the adhesion strength between the two materials strongly depends on the combination of a specific thermoplastic and a thermoset rubber, there is a need to predict their compatibility, defined as the formation of a strong interface. In this study, the wetting behavior of molten thermoplastics on rubber substrates is used to predict their compatibility since wetting is an essential step in the formation of a strong interface. Contact angle measurements at high temperatures showed that the wetting of polypropylene and polyethylene is the best in combination with ethylene propylene diene monomer rubber while nitrile rubber is best wetted by polycarbonate. The subsequent two‐component injection molding tests confirm that it is possible to combine these materials. Material combinations with a poor wetting behavior on the other hand are not suitable for two‐component injection molding. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018, 135, 46046.
Photografted polymeric networks based on N‐isopropylacrylamide: Depth profiling by infrared spectroscopy
Authors: Avadanei Mihaela
Published: November 2017

The study presents the application of infrared spectroscopy in attenuated reflection geometry with variable angle of incidence (VA‐ATR‐FTIR) in analysis of the in‐depth distribution of several chemical species in photografted layers. Two types of networks based on N‐isopropylacrylamide (NIPA) and one interpenetrated network of NIPA and N,N‐dimethylacrylamide (DMA) were produced by UV‐induced graft polymerization on polypropylene surfaces. The NIPA‐g‐PP samples were obtained in two different UV irradiation conditions: under broad band irradiation and using soft UV light (λ > 300 nm). NIPA‐co‐DMA‐g‐PP has been obtained using λ > 300 nm. VA‐ATR‐FTIR spectroscopy revealed the distribution of NIPA and DMA units across the thickness of the probed layer, according to the network type and photografting conditions. The spectral analysis of NIPA‐g‐PP reveals the influence of irradiation conditions, particularly the UV‐B radiation, on the coupling of monomers. For the NIPA‐co‐DMA‐g‐PP sample, a slight agglomeration of DMA units near the surface has been observed, which is maybe related to the more reactive character of DMA. According to the nonhomogenous distribution of the NIPA and DMA units inside the grafted layer, the surface contribution can be separated from the bulk one. The depth profile of several chemical species has been finally constructed. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018, 135, 46048.
Properties of natural rubber filled with untreated and treated spent coffee grounds
Authors: Siriwong Chomsri , Boopasiri Supparoek , Jantarapibun Vanichaya , Kongsook Boonsong , Pattanawanidchai Sirichai , Sae‐Oui Pongdhorn
Published: November 2017

This work studied the properties of spent coffee ground (SCG) filled natural rubber (NR). The SCG was initially characterized by various techniques, prior to being added into rubber. Results revealed that SCG had relatively large particle size with very low specific surface area. It is mainly composed of organic compounds (such as protein, fatty acid, cellulose, hemicellulose, and lignin) with small quantity of inorganic substances (oxides of potassium, silicon, magnesium, calcium, and phosphorous). The incorporation of SCG in NR gave relatively low reinforcement and tended to retard vulcanization due to the presence of hydroxyl groups on the SCG surface. In addition to untreated SCG, reinforcement of SCG treated by liquid epoxidized natural rubber (LENR) and bis‐(3‐triethoxysilylpropyl) tetrasulfide (TESPT) was investigated. Improvement of rubber properties was observed when SCG surface was treated. Overall, TESPT‐treated SCG gave the rubber with the highest mechanical properties, followed by LENR‐treated SCG and untreated SCG, respectively. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018, 135, 46060.
Cu(OAc)2/TEMPO Cooperative Promoted Hydroamination Cyclization and Oxidative Dehydrogenation Cascade Reaction of Homopropargylic Amines
Authors: Kong Yuanfang , Wumaier Kediliya , Liu Yingze , Jiang Chunhui , Wang Shuai , Liu Lingyan , Chang Weixing , Li Jing
Published: November 2017

A novel and efficient Cu(OAc)2‐catalyzed hydroamination cyclization and 2,2,6,6‐tetramethylpiperidine‐1‐oxyl (TEMPO)‐mediated oxidative dehydrogenation cascade reaction of homopropargylic amines has been developed. A library of 1,2‐disubstituted pyrrole derivatives were obtained in good‐to‐high yields in one pot with no step‐by‐step feeding process. This reaction involved TEMPO playing dual roles as both an oxidative dehydrogenation reagent and a ligand. An insight into the reaction mechanism was obtained by using several analytical determination methods.
Lyapunov Functional Approach to Stability Analysis of Riemann‐Liouville Fractional Neural Networks with Time‐Varying Delays
Authors: Zhang Hai , Ye Renyu , Cao Jinde , Ahmed Alsaedi , Li Xiaodi , Wan Ying
Published: November 2017

This paper is concerned with the globally asymptotic stability of the Riemann‐Liouville fractional‐order neural networks with time‐varying delays. The Lyapunov functional approach to stability analysis for nonlinear fractional‐order functional differential equations is discussed. By constructing an appropriate Lyapunov functional associated with the Riemann‐Liouville fractional integral and derivative, the asymptotic stability criteria of fractional‐order neural networks with time‐varying delays and constant delays are derived. The advantage of our proposed method is that one may directly calculate the first‐order derivative of the Lyapunov functional. Two numerical examples are also presented to illustrate the validity and feasibility of the theoretical results. With the increasing of the order of fractional derivatives, the state trajectories of neural networks show that the speeds of converging toward zero solution are faster and faster.
On the Complexity of SOS Programming and Applications in Control Systems
Authors: Chesi Graziano
Published: November 2017

The minimization of a linear cost function subject to the condition that some matrix polynomials depending linearly on the decision variables are sums of squares of matrix polynomials (SOS) is known as SOS programming. This paper proposes an analysis of the complexity of SOS programming, in particular of the number of linear matrix inequality (LMI) scalar variables required for establishing whether a matrix polynomial is SOS. This number is analyzed for real and complex matrix polynomials, in the general case and in the case of some exact reductions achievable for some classes of matrix polynomials. An analytical formula is proposed in each case in order to provide this number as a function of the number of variables, degree and size of the matrix polynomials. Some tables reporting this number are also provided as reference for the reader. Two applications in control systems are presented in order to show the usefulness of the proposed results.
Renewable hydrocarbon fuels from hydrothermal liquefaction: A techno‐economic analysis
Authors: Pedersen Thomas Helmer , Hansen Nick Høy , Pérez Oscar Miralles , Cabezas Daniel Esteban Villamar , Rosendahl Lasse A.
Published: November 2017

This study demonstrates the economic feasibility of producing renewable transportation drop‐in fuels from lignocellulosic biomass through hydrothermal liquefaction and upgrading. An Aspen Plus® process model is developed based on extensive experimental data to document a techno‐economic assessment of a hydrothermal liquefaction process scheme. Based on a 1000 tonnes organic matter per day plant size capacity, three different scenarios are analyzed to identify key economic parameters and minimum fuel selling prices (MFSP). Scenario I, the baseline scenario, is based on wood‐glycerol co‐liquefaction, followed by thermal cracking and hydroprocessing. Results show that a minimum fuel selling price (MFSP) of 1.14 $ per liter of gasoline equivalent (LGE) can be obtained. In Scenario II, only wood is used as feedstock, which reduces the MFSP to 0.82 $/LGE. Scenario III is also based on a pure wood feedstock, but investigates a full saturation situation (a maximum hydrogen consumption scenario), resulting in a slightly higher MFSP of 0.94 $/LGE. A sensitivity analysis is performed identifying biocrude yield, hydrogen, and feedstock prices as key cost factors affecting the MFSP. In conclusion, the study shows that renewable fuels, via HTL and upgrading, can be highly cost competitive to other alternative fuel processes. © 2017 The Authors. Biofuels, Bioproducts and Biorefining published by Society of Chemical Industry and John Wiley & Sons, Ltd.
Luminescent studies of binuclear ternary europium(III) pyridineoxide tetrazolate complexes containing bis‐phosphine oxide as auxiliary co‐ligands
Authors: Mal Suraj , Pietraszkiewicz Marek , Pietraszkiewicz Oksana
Published: November 2017

A new class of antenna chromophores so called ‘tetrazolates’ have not been explored much for lanthanide luminescencent complexes. However, we have already published several articles considering pyridineoxide tetrazolates as sensitizer with lanthanide ions. Although this class of antenna attracted much less attention because of its poor photoluminescence quantum yields (tris‐pyridineoxide tetrazolate europium complex = 13% in solution) we tried and successfully achieved to improve the photoluminescence quantum yields for this particular antenna molecule by replacing coordinated water from the inner coordination sphere of europium ion by introducing phosphine oxides as additional chromophore. In the present article the two bis‐phosphine oxides attach two molecules of tris‐pyridineoxide tetrazolate europium(III) complex which leads to the improvement of the overall molar absorption coefficients as well as photo‐physical properties of the complexes. We found more than two‐fold increase (31% in solution) in photoluminescence quantum yield with one of the coordinated phosphine oxides comparing with that of tris‐pyridineoxide tetrazolate europium(III) complex.
Photoluminescent properties of Eu3+‐Eu2+ activated MAl2SixO2x + 4 (M = Mg, Ca, Sr, Ba) phosphors prepared in air
Authors: Li Songchu , Yu Lixin , Man Xiaoqin , Zhong Jianlin , Sun Wei
Published: November 2017

In this paper, MAl2SixO2x+4:Eu2+/Eu3+ (Eu2+ + Eu3+ = 2%, molar ratio; M = Mg, Ca, Sr, Ba; x = 0, 0.5, 1, 1.5, 2) phosphors with different SiO2 concentrations (the ratio of SiO2 to MAl2O4 is n%, n = 0, 50, 100, 150, 200, respectively) were prepared by high‐temperature solid‐state reaction under atmospheric air conditions. Their structures and photoluminescent properties were systematically researched. The results indicate that Eu3+ ions have been reduced and Eu2+ ions are obtained in air through the self‐reduction mechanism. The alkaline earth metal ions and doping SiO2 strongly affect the crystalline phase and photoluminescent properties of samples, including microstructures, relative intensity of Eu2+ to Eu3+, location of emission lines/bands. It is interesting and important that the emission color and intensities of europium‐doped various phosphors which consist of aluminosilicate matrices prepared under atmospheric air conditions could be modulated by changing the kinds of alkaline earth metal and the content of SiO2.
Hematopoietic Niche – Exploring Biomimetic Cues to Improve the Functionality of Hematopoietic Stem/Progenitor Cells
Authors: Costa Marta H. G. , de Soure António M. , Cabral Joaquim M. S. , Ferreira Frederico Castelo , da Silva Cláudia L.
Published: November 2017

The adult bone marrow (BM) niche is a complex entity where a homeostatic hematopoietic system is maintained through a dynamic crosstalk between different cellular and non‐cellular players. Signaling mechanisms triggered by cell‐cell, cell‐extracellular matrix (ECM), cell‐cytokine interactions, and local microenvironment parameters are involved in controlling quiescence, self‐renewal, differentiation, and migration of hematopoietic stem/progenitor cells (HSPC). A promising strategy to more efficiently expand HSPC numbers and tune their properties ex vivo is to mimic the hematopoietic niche through integration of adjuvant stromal cells, soluble cues, and/or biomaterial‐based approaches in HSPC culture systems. Particularly, mesenchymal stem/stromal cells (MSC), through their paracrine activity or direct contact with HSPC, are thought to be a relevant niche player, positioning HSPC‐MSC co‐culture as a valuable platform to support the ex vivo expansion of hematopoietic progenitors. To improve the clinical outcome of hematopoietic cell transplantation (HCT), namely when the available HSPC are present in a limited number such is the case of HSPC collected from umbilical cord blood (UCB), ex vivo expansion of HSPC is required without eliminating the long‐term repopulating capacity of more primitive HSC. Here, we will focus on depicting the characteristics of co‐culture systems, as well as other bioengineering approaches to improve the functionality of HSPC ex vivo.
Abasic Site‐Assisted Inhibition of Nicking Endonuclease Activity for the Sensitive Determination of Uracil DNA Glycosylase
Authors: Ahn Jun Ki , Lee Chang Yeol , Park Ki Soo , Park Hyun Gyu
Published: November 2017

We herein describe A novel strategy to accurately determine uracil DNA glycosylase (UDG) activity is described based on the finding that nicking endonuclease‐assisted cleavage reaction can be regulated by the presence of abasic site. This strategy utilizes DNA probes rationally designed to contain uracil base at the cleavage site for nicking endonuclease, which is coupled to the isothermal nicking endonuclease amplification reaction (NEAR) method. In the absence of UDG, intact DNA probes generate a large number of double‐stranded (ds) DNA products through the NEAR, but the presence of UDG that converts uracil base into abasic site suppresses nicking endonuclease activity and the subsequent NEAR. As a result, dsDNA products are not produced, which is simply monitored by the dsDNA specific fluorescence dye, SYBR green I. By employing this strategy, we sensitively determined the UDG activity down to 0.003 U mL−1 with high specificity over other base excision enzymes. In addition, the diagnostic capability of this method was successfully verified by reliably assaying UDG present in a human serum sample.
Enzymatic degradation of hyaluronan hydrogels with different capacity for in situ bio‐mineralization
Authors: Shi Liyang , Zhang Yu , Ossipov Dmitri
Published: November 2017

In situ cross‐linked hyaluronan (HA) hydrogels with different capacities for biomineralization were prepared and their enzymatic degradation was monitored. Covalent incorporation of bisphosphonates (BPs) into HA hydrogel results in the increased stiffness of the hydrogel in comparison with the unmodified HA hydrogel of the same cross‐linking density. The rate of enzymatic degradation of HABP hydrogel was significantly lower than the rate of degradation of control HA hydrogel in vitro. This effect is observed only in the presence of calcium ions that strongly bind to the matrix‐anchored BP groups and promote further mineralization of the matrix. The degradation of the hydrogels was followed by noninvasive fluorescence measurements enabled after mild and chemoselective labeling of cross‐linkable HA derivatives with a fluorescent tag.
A cell‐free platform for rapid synthesis and testing of active oligosaccharyltransferases
Authors: Schoborg Jennifer A. , Hershewe Jasmine M. , Stark Jessica C. , Kightlinger Weston , Kath James E. , Jaroentomeechai Thapakorn , Natarajan Aravind , DeLisa Matthew P. , Jewett Michael C.
Published: November 2017

Protein glycosylation, or the attachment of sugar moieties (glycans) to proteins, is important for protein stability, activity, and immunogenicity. However, understanding the roles and regulations of site‐specific glycosylation events remains a significant challenge due to several technological limitations. These limitations include a lack of available tools for biochemical characterization of enzymes involved in glycosylation. A particular challenge is the synthesis of oligosaccharyltransferases (OSTs), which catalyze the attachment of glycans to specific amino acid residues in target proteins. The difficulty arises from the fact that canonical OSTs are large (>70 kDa) and possess multiple transmembrane helices, making them difficult to overexpress in living cells. Here, we address this challenge by establishing a bacterial cell‐free protein synthesis platform that enables rapid production of a variety of OSTs in their active conformations. Specifically, by using lipid nanodiscs as cellular membrane mimics, we obtained yields of up to 420 μg/ml for the single‐subunit OST enzyme, “Protein glycosylation B” (PglB) from Campylobacter jejuni, as well as for three additional PglB homologs from Campylobacter coli, Campylobacter lari, and Desulfovibrio gigas. Importantly, all of these enzymes catalyzed N‐glycosylation reactions in vitro with no purification or processing needed. Furthermore, we demonstrate the ability of cell‐free synthesized OSTs to glycosylate multiple target proteins with varying N‐glycosylation acceptor sequons. We anticipate that this broadly applicable production method will advance glycoengineering efforts by enabling preparative expression of membrane‐embedded OSTs from all kingdoms of life.
Synthesis and Characterization of an Open and a Cyclic Polyaza Complexes of Copper(II) Having Caged Moiety; Cyclization Through Copper(II) Enhanced Hydrolysis from Nitrile to Amide
Authors: Park Min Jeong , Seo Min Ji , Chung Minchul , Kwak Chee‐Hun
Published: November 2017

The preparation, X‐ray structure and properties of noncyclic (1) and cyclic (2) polyaza copper(II) complexes with caged moiety, and copper(II) enhanced hydrolysis of acetonitrile participated in the cyclization of 1 to 2 are reported. The average Cu‐N distances of complex 1 and 2 are somewhat shorter than those of square‐planar or square‐pyramidal complexes of analogue [14]‐membered ring copper(II) complexes. These results derived from the squeeze effect of caged moiety of bicyclononan. Reaction of formaldehyde and complex 1 in the presence of base in acetonitrile solution produced complex 2. In this catalytic route, coordination of acetonitrile onto Cu(II) ion, a Lewis acid, of complex 1 makes the electrophilicity of the carbon of nitrile increased. Absorption maximum of the complex 2 is shifted to somewhat shorter wavelength than that of the complex 1. It is supposed to the higher ligand field stabilization energy of complex 2, which has cyclized ligand, comparing that of the complex 1, which has open ligand. These complexes are stable against disproportionation in copper(I) state.
Ligand Recognition Mechanism of Thiamine Pyrophosphate Riboswitch Aptamer
Authors: Uhm Heesoo , Hohng Sungchul
Published: November 2017

Riboswitches regulate gene expression by coupling ligand binding to a structural transition of the riboswitch, but the coupling mechanism is still controversial. We addressed this issue by characterizing both the ligand‐free state of the Escherichia coli thiamine pyrophosphate (TPP) riboswitch aptamer and its structural transition upon ligand binding using single‐molecule fluorescence resonance energy transfer (FRET). Our results reveal that the apo‐aptamer dynamically samples a partially closed form resembling the holo‐aptamer, but TPP binding occurs in both the open and partially closed forms with the same efficiency. Mutation studies reveal that the preformation of the aptamer secondary structure is critical for TPP binding, and that tertiary interaction is established after TPP binding.
Pharmacokinetics and tissue distribution of pefloxacin mesylate in chickens
Authors: Lin Shuqian , Li Guiming , Zhao Zengcheng , Fu Jian , Feng Minyan , Song Minxun , Huang Zhongli , Yang Shifa , Wang Shuli , Wan Renzhong
Published: November 2017

A specific, sensitive and stable high‐performance liquid chromatography (HPLC)‐based analytical method was established to determine the level of pefloxacin mesylate (PM) in the plasma and various tissues of chickens. Chickens were randomly assigned to 12 equal experiment groups, including 11 treatment groups and one control group. The chickens in the treatment groups received oral administration of PM and were sacrificed at different pre‐determined time points, with their blood and various organs harvested, extracted and analyzed by HPLC to quantify the level of the residual antibiotic. Method validation studies indicated that the HPLC measurement showed excellent precision, reproducibility, stability and robustness. The obtained pharmacokinetic parameters suggested that PM reached peak levels in various tissues within 1–2 h after its oral administration, and was mainly concentrated in liver and kidney. The antibiotic was also found to be cleared from chicken crureus, brain, testes, ovaries and pancreas at higher rates compared with other organs. Overall, the rapid accumulation of PM could at least be partially attributed to its relatively slow organ clearance. These results could serve as a useful guidance for the rational use of PM and other quinolone‐derived antimicrobials in the treatment of infectious diseases in chickens and other animals.
Anatomy of genital reaffirmation surgery (male‐to‐female): Vaginoplasty using penile skin graft with scrotal flaps
Authors: Saylor Leah , Bernard Shenell , Vinaja Xochitl , Loukas Marios , Schober Justine
Published: November 2017

Gender reaffirmation surgery is the final step in an individual's transition to their preferred gender. A clear understanding of the anatomy pertinent to this procedure is essential by the surgeon and patient. In male‐to‐female transgenders, female genitalia is constructed using the individual's penile skin to form the neovaginal canal and their scrotal skin folds post orchiectomy to create the labia majora. The surgical precursors of the remaining anatomical structures of the female genitalia are as follows: the clitoris is crafted from the glans penis and hence retains its innervation, the labia minora is formed using excess penile skin tissue, and the long male urethra is shortened to that of its feminine counterpart. The main goal of these reconstructive methods is to create a functionally and aesthetically acceptable vagina and vulva, as well as normal voiding function and satisfactory sexual function. Surgical text descriptions were enhanced by the creation of new anatomic illustrations. Review of the relevant literature regarding the anatomy, procedure development, and outcomes is presented. Vaginoplasty utilizing penile skin grafts with scrotal flaps provides an aesthetically acceptable and psychologically satisfying results with normal voiding and sexual function. An advantage includes preserved erogenous sensation. Complications can arise, including chronic inflammation and fistula formation. The anatomy of vaginoplasty using penile skin grafts with scrotal flaps supports patients seeking male‐to‐female gender reaffirmation surgery. Clin. Anat. 31:140–144, 2018. © 2017 Wiley Periodicals, Inc.
Neovaginal Construction with Pelvic Peritoneum: Reviewing an Old Approach for a New Application
Authors: Slater Michael W. , Vinaja Xochitl , Aly Islam , Loukas Marios , terrell Mark , Schober Justine
Published: November 2017

Transgender reassignment surgeries have become a major topic of interest within the last decade. Although there are numerous surgical techniques for male‐to‐female reassignment, a physician must assess each patient's anatomy and past medical history to determine the most suitable technique. Additionally, patient preference is important. The neovaginal constructive technique most commonly used in male‐to‐female reassignment surgery is penile skin inversion, but various other techniques and tissues can also be used including pelvic peritoneum, buccal mucosa, and bowel. Surgical text descriptions were enhanced by creating new anatomical illustrations. Donor and recipient site anatomies, and the surgical technique leading to creation of the neovagina, are demonstrated in detail with relevant illustrations. A review of the literature concerning the anatomy, procedure development, and outcomes is presented. The pelvic peritoneum was originally used in neovaginal construction for females with vaginal agenesis as a result of MRKH syndrome. The use of this technique to create a neovagina in male‐to‐female transgender reassignment surgery has become appealing owing to the relative ease of the procedure, low complication rates, and overall high patient satisfaction. This technique offers a potential new choice for transgender male‐to‐female neovaginal construction, but further studies are needed to confirm its successful use in transgender surgery. Clin. Anat. 31:175–180, 2018. © 2017 Wiley Periodicals, Inc.
@AACAnatomy twitter account goes live: A sustainable social media model for professional societies
Authors: Benjamin Hannah K. , Royer Danielle F.
Published: November 2017

Social media, with its capabilities of fast, global information sharing, provides a useful medium for professional development, connecting and collaborating with peers, and outreach. The goals of this study were to describe a new, sustainable model for Twitter use by professional societies, and analyze its impact on @AACAnatomy, the Twitter account of the American Association of Clinical Anatomists. Under supervision of an Association committee member, an anatomy graduate student developed a protocol for publishing daily tweets for @AACAnatomy. Five tweet categories were used: Research, Announcements, Replies, Engagement, and Community. Analytics from the 6‐month pilot phase were used to assess the impact of the new model. @AACAnatomy had a steady average growth of 33 new followers per month, with less than 10% likely representing Association members. Research tweets, based on Clinical Anatomy articles with an abstract link, were the most shared, averaging 5,451 impressions, 31 link clicks, and nine #ClinAnat hashtag clicks per month. However, tweets from non‐Research categories accounted for the highest impression and engagement metrics in four out of six months. For all tweet categories, monthly averages show consistent interaction of followers with the account. Daily tweet publication resulted in a 103% follower increase. An active Twitter account successfully facilitated regular engagement with @AACAnatomy followers and the promotion of clinical anatomy topics within a broad community. This Twitter model has the potential for implementation by other societies as a sustainable medium for outreach, networking, collaboration, and member engagement. Clin. Anat. 31:566–575, 2018. © 2017 Wiley Periodicals, Inc.
A low‐complexity virtual reality modeling method based on ontology grid sparsity
Authors: Wan Neng , Deng Zhongliang , Yang Guangyong
Published: November 2017

This paper focuses on an innovative low‐complexity modeling method for virtual reality. Voxels are the basic unit of pixels in 3D (three dimensions), and when stored and processed in a computer, they contain more data redundancy than the demand for actual human vision presentations. This excess is known as voxel redundancy. The reason for the redundancy is that infinite‐dimensional expansion and heterogeneous voxel features have merged in modeling methods. The major voxel compressions and human factors correlations are important to consider. Therefore, we propose a novel low‐complexity virtual reality based on ontology grid sparsity. The redundancy performance of the existing virtual reality modeling methods is first analyzed. The high‐dimension modeling method is designed to describe the base elements that are needed for humans to distinguish what is actually perceived. Based on the ontology theory, grid sparsity is exploited to construct the correlation model. We set up the relevant degree and sensitivity level calculations to classify the correlations between ontology features and other features. The features with weak sensitivity are ignored or merged, which successfully reduces the dimensions and redundancy that are needed to represent virtual items. Visual feature integration combines human factors into a voxel model. Finally, we build the virtual laboratory as a test case in the Unity 3D and 3DMax environment. The tests demonstrate that the new modeling method offers 21.2% and 34.7% of presentation delay and redundancy improvement, respectively.
Supported Single Atom and Pseudo‐Single Atom of Metals as Sustainable Heterogeneous Nanocatalysts
Authors: Dhiman Mahak , Polshettiwar Vivek
Published: November 2017

The field of heterogeneous nanocatalysis has developed catalysts with excellent activities, superior selectivities and high stabilities. Their properties can be easily tuned by tailoring the size, shape and morphology of the nanomaterial. Thus, nanocatalysis is no longer just a field of academic curiosity, but an evolving field for industries to develop green and sustainable processes with very high turnover numbers, rates, and stabilities. The key to increase the efficiencies of these catalysts is to maximize the number of active centers on the surfaces, which can be achieved by reducing the size of metal NPs to single atom and pseudo‐single atom sizes. This field is growing exponentially, and several reports have described the syntheses, characterizations, and applications of these catalysts for a variety of reactions. This Review discusses the recent advances in the synthesis and catalytic performance of single and pseudo‐single atoms/sub‐nanometer (<1 nm) catalysts. We have reviewed experimental and theoretical studies performed for different reactions and, in the last section a brief outlook on the future prospects.
Additive Manufacturing Technologies: 3D Printing in Organic Synthesis
Authors: Rossi Sergio , Puglisi Alessandra , Benaglia Maurizio
Published: November 2017

The manufacturing of a three‐dimensional product from a computer‐driven digital model (3D printing) has found extensive applications in several fields. Additive manufacturing technologies offer the possibility to fabricate ad hoc tailored products on demand, at affordable prices, and have been employed to make customized and complex items for actual sale. However, despite the great progress and the countless opportunities offered by the 3D printing technology, surprisingly a relatively limited number of applications have been documented in organic chemistry. This Minireview will focus specifically on the exploitation of additive manufacturing technologies in the synthesis of organic compounds, and, in particular, on the use of 3D‐printed catalysts and 3D printed reactors, and on the fabrication and use of 3D printed flow reactors.
A multiobjective approach in constructing a predictive model for Fischer‐Tropsch synthesis
Authors: Dehghanian Effat , Gheshlaghi Saman Zare
Published: November 2017

Fischer‐Tropsch synthesis (FTS) is an important chemical process that produces a wide range of hydrocarbons. The exact mechanism of FTS is not yet fully understood, so prediction of the FTS products distribution is a not a trivial task. So far, artificial neural network (ANN) has been successfully applied for modeling varieties of chemical processes whenever sufficient and well‐distributed training patterns are available. However, for most chemical processes such as FTS, acquiring such amount of data is very time‐consuming and expensive. In such cases, neural network ensemble (NNE) has shown a significant generalization ability. An NNE is a set of diverse and accurate ANNs trained for the same task, and its output is a combination of outputs of these ANNs. This paper proposes a new NNE approach called NNE‐NSGA‐II that tries to prune this set by a modified nondominated sorting genetic algorithm to achieve an optimum subset according to 2 conflicting objectives, which are minimizing root‐mean‐square error in training and unseen data sets. Finally, a comparative study is performed on a single best ANN, a regular NNE, NNE‐NSGA, and 3 popular ensemble of decision trees called random forest, stochastic gradient boosting, and AdaBoost.R2. The results show that in training data set, stochastic gradient boosting and AdaBoost.R2 have better fitted the samples; however, for the predicted FTS products in unseen data set, NNEs methods specially NNE‐NSGA‐II have considerably improved the generalization ability in comparison with the other competing approaches.
Hydration of hydrogels studied by near‐infrared hyperspectral imaging
Authors: Caponigro Vicky , Marini Federico , Gowen Aoife
Published: November 2017

Hydrogels are an important class of biomaterials that can absorb large quantities of water. In this study, changes in hydration of natural hydrogels (agar, chitosan, gelatin, starch, and blends of each with chitosan) during storage and rehydration were studied by using near‐infrared hyperspectral imaging (NIR‐HSI). Moisture content was calculated based on changes in sample weight during hydration. The NIR‐HSI data were acquired by using a push‐broom system operating in diffuse reflectance in the wavelength range 943 to 1650 nm. A novel synthesis method was developed to enable common preparation of each hydrogel. Mean spectra obtained from the hyperspectral images were analyzed, and predictive models for moisture content were developed by using partial least squares regression. Models were compared in predictive performance by using an independent validation set of data. The optimal model in predictive performance was a 1 latent variable partial least squares regression model developed on second derivative and mean centered pseudo‐absorbance data in the wavelength range 943 to 1272 nm. This model was applied to pixel spectra from samples in the validation set to inspect spatial variations during dehydration and rehydration. Challenges associated with NIR‐HSI of hydrogels with a large variation in moisture content are discussed.
Machine learning‐based genetic evolution of antitumor proteins containing unnatural amino acids by integrating chemometric modeling and cytotoxicity analysis
Authors: He Yongkang , Gao Luoluo
Published: November 2017

Antitumor proteins (ATPs) are small oligoproteins or peptides that have been recognized as new and promising therapeutics against a variety of human tumors and cancers. In order to extend the structural diversity space of ATPs, the unnatural amino acids were incorporated into naturally occurring ATPs by using a chemometrics‐based genetic evolution strategy. Based on hundreds of ATPs derived from animals, plant and microbes statistical regression models were developed, optimized, and validated with a systematic combination of 5 widely used machine learning methods and 3 sophisticated unnatural amino acid descriptors. The best regression predictor was employed to guide genetic evolution of a large oligoprotein population. In the evolution procedure, a number of unnatural amino acids with desired physicochemical properties were introduced, resulting in an evolution‐improved population, from which few oligoprotein candidates with top scores, containing 1 to 3 unnatural amino acids, and having diverse structures were successfully prepared, and their antitumor potency against 2 cancer cell lines was analyzed with biological assays. It was found that the high‐activity ATPs are preferentially structured in partial α‐helix or β‐sheet with an alternative sequence pattern of polar, charged, and hydrophobic amino acids, while the intrinsically disordering oligoproteins usually have low or no antitumor activity against tested cancer cell lines.
One‐dimensional convolutional neural networks for spectroscopic signal regression
Authors: Malek Salim , Melgani Farid , Bazi Yakoub
Published: November 2017

This paper proposes a novel approach for driving chemometric analyses from spectroscopic data and based on a convolutional neural network (CNN) architecture. For such purpose, the well‐known 2‐D CNN is adapted to the monodimensional nature of spectroscopic data. In particular, filtering and pooling operations as well as equations for training are revisited. We also propose an alternative to train the resulting 1D‐CNN by means of particle swarm optimization. The resulting trained CNN architecture is successively exploited to extract features from a given 1D spectral signature to feed any regression method. In this work, we resorted to 2 advanced and effective methods, which are support vector machine regression and Gaussian process regression. Experimental results conducted on 3 real spectroscopic datasets show the interesting capabilities of the proposed 1D‐CNN methods.
Comparison of latent variable‐based and artificial intelligence methods for impurity detection in PET recycling from NIR hyperspectral images
Authors: Galdón‐Navarro Borja , Prats‐Montalbán José Manuel , Cubero Sergio , Blasco Jose , Ferrer Alberto
Published: November 2017

In polyethylene terephthalate's (PET)'s recycling processes, separation from polyvinyl chloride (PVC) is of prior relevance due to its toxicity, which degrades the final quality of recycled PET. Moreover, the potential presence of some polymers in mixed plastics (such as PVC in PET) is a key aspect for the use of recycled plastic in products such as medical equipment, toys, or food packaging.

Many works have dealt with plastic classification by hyperspectral imaging, although only some of them have been directly focused on PET sorting and very few on its separation from PVC. These works use different classification models and preprocessing techniques and show their performance for the problem at hand.

However, still, there is a lack of methodology to address the goal of comparing and finding the best model and preprocessing technique. Thus, this paper presents a design of experiments‐based methodology for comparing and selecting, for the problem at hand, the best preprocessing technique, and the best latent variable‐based and/or artificial intelligence classification method, when using NIR hyperspectral images.
Safe‐by‐Design Ligand‐Coated ZnO Nanocrystals Engineered by an Organometallic Approach: Unique Physicochemical Properties and Low Toxicity toward Lung Cells
Authors: Wolska‐Pietkiewicz Małgorzata , Tokarska Katarzyna , Grala Agnieszka , Wojewódzka Anna , Chwojnowska Elżbieta , Grzonka Justyna , Cywiński Piotr J. , Kruczała Krzysztof , Sojka Zbigniew , Chudy Michał , Lewiński Janusz
Published: November 2017

The unique physicochemical properties and biocompatibility of zinc oxide nanocrystals (ZnO NCs) are strongly dependent on the nanocrystal/ligand interface, which is largely determined by synthetic procedures. Stable ZnO NCs coated with a densely packed shell of 2‐(2‐methoxyethoxy)acetate ligands, which act as miniPEG prototypes, with average core size and hydrodynamic diameter of 4–5 and about 12 nm, respectively, were prepared by an organometallic self‐supporting approach, fully characterized, and used as a model system for biological studies. The ZnO NCs from the one‐pot, self‐supporting organometallic procedure exhibit unique physicochemical properties such as relatively high quantum yield (up to 28 %), ultralong photoluminescence decay (up to 2.1 μs), and EPR silence under standard conditions. The cytotoxicity of the resulting ZnO NCs toward normal (MRC‐5) and cancer (A549) human lung cell lines was tested by MTT assay, which demonstrated that these brightly luminescent, quantum‐sized ZnO NCs have a low negative impact on mammalian cell lines. These results substantiate that the self‐supporting organometallic approach is a highly promising method to obtain high‐quality, nontoxic, ligand‐coated ZnO NCs with prospective biomedical applications.
A Single Mutation is Sufficient to Modify the Metal Selectivity and Specificity of a Eukaryotic Manganese Superoxide Dismutase to Encompass Iron
Authors: Hunter Thérèse , Bonetta Rosalin , Sacco Anthony , Vella Marita , Sultana Paul‐Michael , Trinh Chi H. , Fadia Hava B. R. , Borowski Tomasz , Garcia‐Fandiño Rebeca , Stockner Thomas , Hunter Gary J.
Published: November 2017

We have generated a site‐directed mutant of the manganese superoxide dismutase SOD‐3 of C.elegans (MnSOD‐3) which modifies the metal specificity of the enzyme. While wild‐type MnSOD‐3 functions with manganese in the active site (3600 U mg−1 of protein) it has little or no activity when iron is incorporated. However, when histidine replaces glutamine 142 in the active site, the enzyme retains 50 % of its activity and becomes cambialistic for its metal cofactor exhibiting very similar specific activity with either manganese or iron.
Experimental and DFT Studies of the Electron‐Withdrawing Ability of Perfluoroalkyl (RF) Groups: Electron Affinities of PAH(RF)n Increase Significantly with Increasing RF Chain Length
Authors: San Long K. , Spisak Sarah N. , Dubceac Cristina , Deng Shihu H M. , Kuvychko Igor V. , Petrukhina Marina A. , Wang Xue‐Bin , Popov Alexey A. , Strauss Steven H. , Boltalina Olga V.
Published: November 2017

Two series of aromatic compounds with perfluoroalkyl (RF) groups of increasing length, 1,3,5,7‐naphthalene(RF)4 and 1,3,5,7,9‐corannulene(RF)5, have been prepared and their electronic properties studied by low‐temperature photoelectron spectroscopy (PES) (for gas‐phase electron affinity measurements). These and many related compounds were also studied by DFT calculations. The data demonstrate unambiguously that the electron‐withdrawing ability of RF substituents increases significantly and uniformly from CF3 to C2F5 to n‐C3F7 to n‐C4F9.
Diverse Structures Based on a Heptanuclear Cobalt Cluster with 0D to 3D Metal–Organic Frameworks: Magnetism and Application in Batteries
Authors: Qin Bo‐Wen , Huang Ke‐Cheng , Zhang Yu , Zhou Lei , Cui Zheng , Zhang Kuo , Zhang Xiao‐Ying , Zhang Jing‐Ping
Published: November 2017

Polymetallic complexes with interesting multifunctions have attracted extensive investigation. Synthesized through the use of different cobalt salt anions and solvents, five complexes, namely [CoII4CoIII3(H2L)3Cl5(MeOH)] (1), [CoII4CoIII3(H2L)3(CH3COO)4(HCOO)⋅H2O]n (2), [CoII4CoIII3(H2L)3(HCOO)4(NO3)⋅2H2O]n (3), [CoII4CoIII3(H2L)3(bda)(CH3COO)4⋅2H2O]n (4), and [CoII4CoIII3(H2L)3(ipa)(HCOO)3(dmf)⋅H2O]n (5) (H6L=bis‐tris propane; BDA=biphenyl‐4,4′‐dicarboxylic acid; IPA=isophthalic acid; DMF=N,N‐dimethylformamide), based on the heptanuclear {CoII4CoIII3} cluster with structures from 0D to 3D metal–organic frameworks (MOFs) have been solvothermally synthesized. Compound 1 is the first 0D heptanuclear cluster based on H6L. Compound 2 crystallizes in the chiral space group P212121 and consists of a 1D chiral helical chain. Complex 3 exhibits a 3D network structure. Compound 4 possesses a 1D zigzag‐like chain structure. Finally, compound 5 was obtained as a 3D microporous structure. Compounds 1, 3, and 4 display dominant ferrimagnetic interactions whereas compounds 2 and 5 exhibit antiferromagnetic interactions. Moreover, the Co3O4 prepared by calcining compound 2 presents a reversible capacity of 1122.9 mA h g−1 at 0.2 A g−1 after 100 cycles and an excellent rate capability, which suggests that coordination compounds with a 1D chain structure are outstanding precursors for preparing anode materials for lithium ion batteries.
Introducing Glycerol as a Sustainable Solvent to Organolithium Chemistry: Ultrafast Chemoselective Addition of Aryllithium Reagents to Nitriles under Air and at Ambient Temperature
Authors: Rodríguez‐Álvarez María J. , García‐Álvarez Joaquín , Uzelac Marina , Fairley Michael , O'Hara Charles T. , Hevia Eva
Published: November 2017

Edging closer towards developing air and moisture compatible polar organometallic chemistry, the chemoselective and ultrafast addition of a range of aryllithium reagents to nitriles has been accomplished by using glycerol as a solvent, at ambient temperature in the presence of air, establishing a novel sustainable access to aromatic ketones. Addition reactions occur heterogeneously (“on glycerol conditions”), where the lack of solubility of the nitriles in glycerol and the ability of the latter to form strong intermolecular hydrogen bonds seem key to favouring nucleophilic addition over competitive hydrolysis. Remarkably, PhLi exhibits a greater resistance to hydrolysis working “on glycerol” conditions than “on water”. Introducing glycerol as a new solvent in organolithium chemistry unlocks a myriad of opportunities for developing more sustainable, air and moisture tolerant main‐group‐metal‐mediated organic synthesis.
Circular dichroism of surface complexes based on quantum dots and azo dye
Authors: Kundelev Evgeny V. , Orlova Anna O. , Maslov Vladimir G. , Baranov Alexander V. , Fedorov Anatoly V.
Published: November 2017

Chiral properties of surface complexes based on CdSe/ZnS quantum dots (QDs) and 1‐(2‐pyridylazo)‐2‐naphthol (PAN) azo dye were investigated by circular dichroism spectroscopy. The use of L‐, D‐cysteine (Lcys, Dcys) capping ligands allowed us to obtain water‐soluble chiral QD‐PAN complexes. The characterization of the complexes was performed by UV‐vis, FTIR, and CD spectroscopy. Quantum chemical TDDFT calculated CD spectra reproduced the experimentally observed sign patterns, which originate from binding Lcys or Dcys and PAN molecules to the same Zn atom on the QD surface. The resulting complex is characterized by a large circular dichroism in comparison with an ordinary QD chirality induced by cysteine molecules. The pattern of CD signal is the same for Lcys and Dcys ligands in chiral QD‐PAN complex.
Literacy analysis of National Comprehensive Cancer Network patient guidelines for the most common malignancies in the United States
Authors: Tran Bao Ngoc N. , Ruan Qing Z. , Epstein Sherise , Ricci Joseph A. , Rudd Rima E. , Lee Bernard T.
Published: November 2017

BACKGROUND

Cancer information is of critical interest to the public. The National Comprehensive Cancer Network (NCCN) offers a series of comprehensive patient guidelines on the management of the most common cancer diagnoses. This study was aimed at assessing the health literacy demands of NCCN patient guidelines for the most common malignancies in the United States.

METHODS

The American Cancer Society's most common malignancies by annual incidence in the United States and their corresponding NCCN patient guidelines were identified. Four validated tools were used to evaluate literacy levels: 1) the Simple Measure of Gobbledygook, 2) the Peter Mosenthal and Irwin Kirsch readability formula (PMOSE/IKIRSCH), 3) the Patient Education Materials Assessment Tool (PEMAT), and 4) the Clear Communication Index from the Centers for Disease Control and Prevention (CDC).

RESULTS

The average reading grade level was 10.3, which was higher than the recommended 6th‐grade level. The average PMOSE/IKIRSCH score was 11; this corresponded to moderate complexity and required some college‐level education for interpretation. Only 1 tool, the PEMAT, yielded scores above the benchmarks for high‐quality materials. The PEMAT's understandability, actionability, and overall scores were 94%, 83%, and 91%, respectively. The average CDC index was 85%, which was below the recommended 90% for an appropriate health literacy demand.

CONCLUSIONS

Overall, the assessment indicates high demand scores for the readability and complexity of the NCCN patient guidelines and thus that the materials are not quite suitable for the general US adult population. Further input from patient focus groups to address appropriateness and usefulness is critical. Cancer 2018;124:769‐74. © 2017 American Cancer Society.