bluuebunny/crossref_metadata_2025_split huggingface dataset:
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

AbstractIn 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

AbstractThe 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

AbstractWe 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

AbstractTwo 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

AbstractPolymetallic 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

AbstractEdging 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

AbstractChiral 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

BACKGROUNDCancer 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.METHODSThe 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).RESULTSThe 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.CONCLUSIONSOverall, 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.
Variants with a low allele frequency detected in genomic DNA affect the accuracy of mutation detection in cell‐free DNA by next‐generation sequencing
Authors: Wang Jacqueline F. , Pu Xingxiang , Zhang Xiaoshan , Chen Ken , Xi Yuanxin , Wang Jing , Mao Xizeng , Zhang Jianhua , Heymach John V. , Antonoff Mara B. , Hofstetter Wayne L. , Mehran Reza J. , Rice David C. , Roth Jack A. , Sepesi Boris , Swisher Stephen G. , Vaporciyan Ara A. , Walsh Garrett L. , Meng Qing H. , Shaw Kenna R. , Eterovic Agda Karina , Fang Bingliang 
Published: November 2017

BACKGROUNDNext‐generation sequencing of cell‐free DNA (cfDNA) has been shown to be a useful noninvasive test for detecting mutations in solid tumors.METHODSTargeted gene sequencing was performed with a panel of 263 cancer‐related genes for cfDNA and genomic DNA of peripheral blood mononuclear cells (PBMCs) obtained from presurgical specimens of 6 lung cancer patients, and mutation calls in these samples were compared with those of primary tumors and corresponding patient‐derived xenografts (PDXs).RESULTSApproximately 67% of the mutations detected in the tumor samples (primary tumors and/or PDXs) were also detected in genomic DNA from PBMCs as background mutations. These background mutations consisted of germline polymorphisms and a group of mutations with low allele frequencies, mostly <10%. These variants with a low allele frequency were repeatedly detected in all types of samples from the same patients and at similarly low allele frequency levels in PBMCs from different patients; this indicated that their detection might be derived from common causes, such as homologous sequences in the human genome. Allele frequencies of mutations detected in both primary tumors and cfDNA showed 2 patterns: 1) low allele frequencies (approximately 1%‐10%) in cfDNA but high allele frequencies (usually >10% or >3‐fold increase) in primary tumors and further enrichment in PDXs and 2) similar allele frequencies across samples.CONCLUSIONSBecause only a small fraction of total cfDNA might be derived from tumor cells, only mutations with the first allele frequency pattern may be regarded as tumor‐specific mutations in cfDNA. Effective filtering of background mutations will be required to improve the accuracy of mutation calls in cfDNA. Cancer 2018;124:1061‐9. © 2017 American Cancer Society.
Self‐clotting method improves cell block preparation
Authors: Shi Yan , Chiaffarano Jeanine , Yee‐Chang Melissa , Brandler Tamar C. , Elgert Paul , Leung Allen , Wei Xiao‐Jun , Cangiarella Joan , Simsir Aylin , Sun Wei 
Published: November 2017

BACKGROUNDThe success of cell block preparation is crucial for ancillary diagnostic tests in cytology. However, achieving an optimal cell block can be challenging. The current study describes a self‐clotting‐based technique for fine‐needle aspiration (FNA) cell block preparations and evaluates its usefulness in comparison with the conventional needle wash technique.METHODSThe clinical data, FNA procedure, and cellularity of cell blocks of the self‐clotting group (37 cases) and the conventional needle wash group (33 cases) were compared. The cellularity was evaluated using a scoring system (0 indicated acellular, 1 indicated 1‐50 cells, and 2 indicated >50 cells).RESULTSApproximately 76% of cases in the self‐clotting group received a score of 2 versus 36% in the conventional needle wash group. Approximately 14% received a score of 1 in the self‐clotting group compared with 9% in the conventional needle wash group, whereas 11% in the self‐clotting group received a score of 0 versus 55% in the conventional needle wash group. The differences between the 2 methods were statistically significant.CONCLUSIONSThe results of the current study demonstrate that the self‐clotting method is superior to the conventional needle wash method for FNA samples. Cancer Cytopathol 2018;126:190‐9. © 2017 American Cancer Society.
Morphology of P2X3‐immunoreactive nerve endings in the rat tracheal mucosa
Authors: Yamamoto Yoshio , Nakamuta Nobuaki 
Published: November 2017

AbstractNerve endings with immunoreactivity for the P2X3 purinoreceptor (P2X3) in the rat tracheal mucosa were examined by immunohistochemistry of whole‐mount preparations with confocal scanning laser microscopy. P2X3 immunoreactivity was observed in ramified endings distributed in the whole length of the trachea. The myelinated parent axons of P2X3‐immunoreactive nerve endings ramified into several branches that extended two‐dimensionally in every direction at the interface between the epithelial layer and lamina propria. The axonal branches of P2X3‐immunoreactive endings branched off many twigs located just beneath the epithelium, and continued to intraepithelial axon terminals. The axon terminals of P2X3‐immunoreactive endings were beaded, rounded, or club‐like in shape and terminated between tracheal epithelial cells. Flat axon terminals sometimes partly ensheathed neuroendocrine cells with immunoreactivity for SNAP25 or CGRP. Some axons and axon terminals with P2X3 immunoreactivity were immunoreactive for P2X2, while some terminals were immunoreactive for vGLUT2. Furthermore, a retrograde tracing method using fast blue (FB) revealed that 88.4% of FB‐labeled cells with P2X3 immunoreactivity originated from the nodose ganglion. In conclusion, P2X3‐immunoreactive nerve endings in the rat tracheal mucosa have unique morphological characteristics, and these endings may be rapidly adapting receptors and/or irritant receptors that are activated by mucosal irritant stimuli.
Connectivity of cone photoreceptor telodendria in the zebrafish retina
Authors: Noel Nicole C. L. , Allison W. Ted 
Published: November 2017

AbstractThe connectivity amongst photoreceptors is critical to their function, as it underpins lateral inhibition and effective translation of stimuli into neural signals. Despite much work characterizing second‐order interneurons in the outer retina, the synapses directly connecting photoreceptors have often been overlooked. Telodendria are fine processes that connect photoreceptor pedicles. They have been observed in diverse vertebrate groups, yet their roles in vision remain speculative. Here, we visualize telodendria via fluorescent protein expression in photoreceptor subtypes. We characterized short wavelength cone telodendria in adult and larval zebrafish retina. Additionally, in the larval retina, we investigated rod telodendria and UV cone telodendria in mutant and transgenic retinas with altered complements of cone types. In the adult retina, telodendria are twice as abundant and branch almost twice as often on blue cones compared to UV cones. Pedicles of neighboring UV and blue cones typically converge into contiguous pairs, despite the regular spacing of their cell bodies. In contrast to adults, larval UV cone telodendria are more numerous (1.3 times) than blue cone telodendria. UV cone telodendria are not detectably affected by ablation of blue cones, and are reduced twofold in mutant larval retina with few UV cones. We thus saw no evidence that telodendria increase in number in the absence of their typical cellular neighbors. We also found that larval rod telodendria are less abundant than short wavelength cone telodendria. In summary, we describe the development and morphology of zebrafish photoreceptor synaptic connectivity toward appreciating the function of telodendria in visual signal processing.
Distributed hybrid simulation of the Internet of things and smart territories
Authors: D'Angelo Gabriele , Ferretti Stefano , Ghini Vittorio 
Published: November 2017

SummaryThis paper deals with the use of hybrid simulation to build and compose heterogeneous simulation scenarios that can be proficiently exploited to model and represent the Internet of things (IoT). Hybrid simulation is a methodology that combines multiple modalities of modeling/simulation. Complex scenarios are decomposed into simpler ones, each one being simulated through a specific simulation strategy. All these simulation building blocks are then synchronized and coordinated. This simulation methodology is an ideal one to represent IoT setups, which are usually very demanding, due to the heterogeneity of possible scenarios arising from the massive deployment of an enormous amount of sensors and devices. We present a use case concerned with the distributed simulation of smart territories, a novel view of decentralized geographical spaces that, thanks to the use of IoT, builds ICT services to manage resources in a way that is sustainable and not harmful to the environment. Three different simulation models are combined together, namely, an adaptive agent‐based parallel and distributed simulator, an OMNeT++ based discrete event simulator, and a script‐language simulator based on MATLAB. Results from a performance analysis confirm the viability of using hybrid simulation to model complex IoT scenarios.
A CUDA‐streams inference machine for non‐singleton fuzzy systems
Authors: Téllez‐Velázquez Arturo , Cruz‐Barbosa Raúl 
Published: November 2017

SummaryThe inferences computed on a non‐singleton fuzzy system represent a processing challenge when the number of linguistic variables and terms in a rule set are large, since they involve the use of a lot of sequential vector operations. To alleviate part of the inference process, a general‐purpose CUDA fuzzy tool for building non‐singleton fuzzy systems is presented in this paper. Here, we introduce an inference machine architecture that processes string‐based rules and concurrently executes them, based on an execution plan created by a fuzzy rule scheduler. This operation breaks down the n−ary fuzzy operations in several binary fuzzy operations which can be executed in several streams and stages. As a result, this approach lets a system both take advantage of the parallel nature of rule sets and achieve competitive speed‐up ratios without losing generality, when selecting large numbers of linguistic variables, linguistic terms, and rules. The object‐oriented nature of the proposed tool makes it an easy way to build fuzzy systems without having a deep knowledge of its architecture, as it is shown in the results of two case studies for testing the fuzzy system operation limit and detecting edges in digital images.
Interfacial Interactions in Monolayer and Few‐Layer SnS/CH3NH3PbI3 Perovskite van der Waals Heterostructures and Their Effects on Electronic and Optical Properties
Authors: Li Jian‐Cai , Wei Zeng‐Xi , Huang Wei‐Qing , Ma Li‐Li , Hu Wangyu , Peng Ping , Huang Gui‐Fang 
Published: November 2017

AbstractA high light‐absorption coefficient and long‐range hot‐carrier transport of hybrid organic–inorganic perovskites give huge potential to their composites in solar energy conversion and environmental protection. Understanding interfacial interactions and their effects are paramount for designing perovskite‐based heterostructures with desirable properties. Herein, we systematically investigated the interfacial interactions in monolayer and few‐layer SnS/CH3NH3PbI3 heterostructures and their effects on the electronic and optical properties of these structures by density functional theory. It was found that the interfacial interactions in SnS/CH3NH3PbI3 heterostructures were van der Waals (vdW) interactions, and they were found to be insensitive to the layer number of 2D SnS sheets. Interestingly, although their band gap decreased upon increasing the layer number of SnS, the near‐gap electronic states and optical absorption spectra of these heterostructures were found to be strikingly similar. This feature was determined to be critical for the design of 2D layered SnS‐based heterostructures. Strong absorption in the ultraviolet and visible‐light regions, type II staggered band alignment at the interface, and few‐layer SnS as an active co‐catalyst make 2D SnS/CH3NH3PbI3 heterostructures promising candidates for photocatalysis, photodetectors, and solar energy harvesting and conversion. These results provide first insight into the nature of interfacial interactions and are useful for designing hybrid organic–inorganic perovskite‐based devices with novel properties.
Thermochemistry of Substituted Benzamides and Substituted Benzoic Acids: Like Tree, Like Fruit?
Authors: Verevkin Sergey P. , Emel'yanenko Vladimir N. , Zaitsau Dzmitry H. 
Published: November 2017

AbstractStructure–property analyses of thermodynamic properties in chemical families of R‐substituted benzamides, R‐substituted benzoic acids, as well as R‐substituted benzenes have been performed. The general linear interrelations for the vaporization enthalpies and the gas‐phase enthalpies of formation between the chemical families under study have been established. These linear correlations provide a simple method for prediction of thermodynamic properties for benzenes with various combination of R‐group substituents on the benzene ring. In addition, the robust structure–property correlations revealed in this study can serve for the establishment of the internal consistency of experimental results available for each chemical series.