bluuebunny/crossref_metadata_2025_split huggingface dataset:
Porphyrin Donor and Tunable Push–Pull Acceptor Conjugates—Experimental Investigation of Marcus Theory
Authors: Reekie Tristan A. , Sekita Michael , Urner Lorenz M. , Bauroth Stefan , Ruhlmann Laurent , Gisselbrecht Jean‐Paul , Boudon Corinne , Trapp Nils , Clark Timothy , Guldi Dirk M. , Diederich François 
Published: March 2017

AbstractWe report on a series of electron donor–acceptor conjugates incorporating a ZnII–porphyrin‐based electron donor and a variety of non‐conjugated rigid linkers connecting to push–pull chromophores as electron acceptors. The electron acceptors comprize multicyanobutadienes or extended tetracyanoquinodimethane analogues with first reduction potentials ranging from −1.67 to −0.23 V vs. Fc+/Fc in CH2Cl2, which are accessible through a final‐step cycloaddition–retroelectrocyclization (CA‐RE) reaction. Characterization of the conjugates includes electrochemistry, spectroelectrochemistry, DFT calculations, and photophysical measurements in a range of solvents. The collected data allows for the construction of multiple Marcus curves that consider electron‐acceptor strength, linker length, and solvent, with data points extending well into the inverted region. The enhancement of electron–vibration couplings, resulting from the rigid spacers and, in particular, multicyano‐groups in the conformationally highly fixed push–pull acceptor chromophores affects the charge‐recombination kinetics in the inverted region drastically.
Latent variable based concurrent multi‐trends analysis method for monitoring batch processes with irregular and limited batches
Authors: Li Wenqing , Zhao Chunhui 
Published: March 2017

AbstractIn practice, two problems, limited batches and irregular batch trajectories, may simultaneously exist in batch processes, making process modelling and monitoring a great challenge. However, previous work did not solve the two problems simultaneously. Motivated by such cognition, for those processes with limited modelling batches and irregular batch durations, this work proposes a LV (Latent Variable)‐based concurrent multi‐trends analysis method, which combines the advantages of multi‐set variable correlation analysis and trend analysis. First, cross set correlation analysis is implemented to reduce the variable dimensionality and extract the latent variables. Then, temporal evolution trends of latent variables are described by multiple polynomials, formulating multi‐trends models. For online monitoring, the sequential nature also provides an easy but effective way to check the operation status of a new sample. Additionally, a trends based updating strategy is proposed to accommodate normal batch‐wise variations to develop a more reliable monitoring system. The application to a typical batch process with uneven‐length and limited batches illustrates the online monitoring performance of the proposed method.
Cytologic characteristics of circulating epithelioid cells in pancreatic disease
Authors: Rosenbaum Matthew W. , Cauley Christy E. , Kulemann Birte , Liss Andrew S. , Castillo Carlos Fernandez‐del , Warshaw Andrew L. , Lillemoe Keith D. , Thayer Sarah P. , Pitman Martha B. 
Published: March 2017

BACKGROUNDCirculating epithelioid cells (CECs), also known as circulating tumor, circulating cancer, circulating epithelial, or circulating nonhematologic cells, are a prognostic factor in various malignancies that can be isolated via various protocols. In the current study, the authors analyzed the cytomorphologic characteristics of CECs isolated by size in a cohort of patients with benign and malignant pancreatic diseases to determine whether cytomorphological features could predict CEC origin.METHODSBlood samples were collected from 9 healthy controls and 171 patients with pancreatic disease who were presenting for surgical evaluation before treatment. Blood was processed with the ScreenCell size‐based filtration device. Evaluable CECs were analyzed in a blinded fashion for cytomorphologic characteristics, including cellularity; nucleoli; nuclear size, irregularity, variability, and hyperchromasia; and nuclear‐to‐cytoplasmic ratio. Statistical differences between variables were analyzed via the Fisher exact test.RESULTSNo CECs were identified among the 9 normal healthy controls. Of the 115 patients with CECs (positive or suspicious for), 25 had nonmalignant disease and 90 had malignancy. There were no significant differences in any of the cytologic criteria noted between groups divided by benign versus malignant, neoplastic versus nonneoplastic, or pancreatic ductal adenocarcinoma versus neuroendocrine tumor.CONCLUSIONSCECs were observed in patients with malignant and nonmalignant pancreatic disease, but not in healthy controls. There were no morphologic differences observed between cells from different pancreatic diseases, suggesting that numerous conditions may be associated with CECs in the circulation and that care must be taken not to overinterpret cells identified by cytomorphology as indicative of circulating tumor cells of pancreatic cancer. Additional studies are required to determine the origin and clinical significance of these cells. Cancer Cytopathol 2017;125:332–340. © 2017 American Cancer Society.
Solving dense symmetric indefinite systems using GPUs
Authors: Baboulin Marc , Dongarra Jack , Rémy Adrien , Tomov Stanimire , Yamazaki Ichitaro 
Published: March 2017

SummaryThis paper studies the performance of different algorithms for solving a dense symmetric indefinite linear system of equations on multicore CPUs with a Graphics Processing Unit (GPU). To ensure the numerical stability of the factorization, pivoting is required. Obtaining high performance of such algorithms on the GPU is difficult because all the existing pivoting strategies lead to frequent synchronizations and irregular data accesses. Until recently, there has not been any implementation of these algorithms on a hybrid CPU/GPU architecture. To improve their performance on the hybrid architecture, we explore different techniques to reduce the expensive data transfer and synchronization between the CPU and GPU, or on the GPU (e.g., factorizing the matrix entirely on the GPU or in a communication‐avoiding fashion). We also study the performance of the solver using iterative refinements along with the factorization without pivoting combined with the preprocessing technique based on random butterfly transformations, or with the mixed‐precision algorithm where the matrix is factorized in single precision. This randomization algorithm only has a probabilistic proof on the numerical stability, and for this paper, we only focused on the mixed‐precision algorithm without pivoting. However, they demonstrate that we can obtain good performance on the GPU by avoiding the pivoting and using the lower precision arithmetics, respectively. As illustrated with the application in acoustics studied in this paper, in many practical cases, the matrices can be factorized without pivoting. Because the componentwise backward error computed in the iterative refinement signals when the algorithm failed to obtain the desired accuracy, the user can use these potentially unstable but efficient algorithms in most of the cases and fall back to a more stable algorithm with pivoting only in the case of the failure. Copyright © 2017 John Wiley & Sons, Ltd.
Incorporating selective victim cache into GPGPU for high‐performance computing
Authors: Wang Jianfei , Fan Fengfeng , Jiang Li , Liang Xiaoyao , Jing Naifeng 
Published: March 2017

SummaryContemporary general‐purpose graphic processing units (GPGPUs) successfully parallelize an application into thousands of concurrent threads with remarkably improved performance. Such massive threads will compete for the small‐sized first‐level data (L1D) cache, leading to an exaggerated cache‐thrashing problem, which may degrade the overall performance significantly. In this paper, we propose a selective victim cache design to enable better data locality and higher performance. Instead of a small fully associative structure, we first redesign the victim cache as a set associative structure that is equivalent to the original L1D cache to suit the GPGPU applications with massive concurrent threads. To keep the mostly used data in L1D for better operand service, we apply a simple prediction scheme to avoid costly block interchanges and evictions. To further save the area for data storage, we propose to leverage the unallocated registers and shared memory entries to hold the victim cache data. The experiments demonstrate that our proposed approach can increase the on‐chip data cache hit rate considerably and deliver a better performance with negligible changes to the baseline GPGPU architecture. For example, our selective victim cache design can improve the performance by 41.3% on average, achieving 54.7% increase in data cache hit rate and 21.8% reduction in block interchanges and evictions.
Experimental Polymer Mechanochemistry and its Interpretational Frameworks
Authors: Akbulatov Sergey , Boulatov Roman 
Published: March 2017

AbstractPolymer mechanochemistry is an emerging field at the interface of chemistry, materials science, physics and engineering. It aims at understanding and exploiting unique reactivities of polymer chains confined to highly non‐equilibrium stretched geometries by interactions with their surroundings. Macromolecular chains or their segments become stretched in bulk polymers under mechanical loads or when polymer solutions are sonicated or flow rapidly through abrupt contractions. An increasing amount of empirical data suggests that mechanochemical phenomena are widespread wherever polymers are used. In the past decade, empirical mechanochemistry has progressed enormously, from studying fragmentations of commodity polymers by simple backbone homolysis to demonstrations of self‐strengthening and stress‐reporting materials and mechanochemical cascades using purposefully designed monomers. This progress has not yet been matched by the development of conceptual frameworks within which to rationalize, systematize and generalize empirical mechanochemical observations. As a result, mechanistic and/or quantitative understanding of mechanochemical phenomena remains, with few exceptions, tentative. In this review we aim at systematizing reported macroscopic manifestations of polymer mechanochemistry, and critically assessing the interpretational framework that underlies their molecular rationalizations from a physical chemist's perspective. We propose a hierarchy of mechanochemical phenomena which may guide the development of multiscale models of mechanochemical reactivity to match the breadth and utility of the Eyring equation of chemical kinetics. We discuss the limitations of the approaches to quantifying and validating mechanochemical reactivity, with particular focus on sonicated polymer solutions, in order to identify outstanding questions that need to be solved for polymer mechanochemistry to become a rigorous, quantitative field. We conclude by proposing 7 problems whose solution may have a disproportionate impact on the development of polymer mechanochemistry.
A Guide to Genome‐Wide Association Mapping in Plants
Authors: Burghardt Liana T. , Young Nevin D. , Tiffin Peter 
Published: March 2017

AbstractGenome‐wide association studies (GWAS) have developed into a valuable approach for identifying the genetic basis of phenotypic variation. In this article, we provide an overview of the design, analysis, and interpretation of GWAS. First, we present results from simulations that explore key elements of experimental design as well as considerations for collecting the relevant genomic and phenotypic data. Next, we outline current statistical methods and tools used for GWA analyses and discuss the inclusion of covariates to account for population structure and the interpretation of results. Given that many false positive associations will occur in any GWA analysis, we highlight strategies for prioritizing GWA candidates for further statistical and empirical validation. While focused on plants, the material we cover is also applicable to other systems. © 2017 by John Wiley & Sons, Inc.
A Complementary Aggregation Induced Emission Pair for Generating White Light and Four‐Colour (RGB and Near‐IR) Cell Imaging
Authors: Sarkar Samir Kumar , Mukherjee Sanjoy , Garai Aditya , Thilagar Pakkirisamy 
Published: March 2017

AbstractThe front cover artwork is provided by the Thilagar group at the Indian Institute of Science in Bangalore. The image shows the principle of forming water‐dispersible nanoparticles by doping a BODIPY‐based red‐light‐emissive AIE‐active dye inside nanoaggregates of a naphthalimide‐based AIE‐active blue‐emissive dye (AIE=aggregation‐induced emission). This white‐light‐emissive nanomaterial was used in the four‐colour visualisation of living cells (from the visible to the near‐IR spectral regions). Read the full text of the article at 10.1002/cptc.201600032.
Poor transferability of a distribution model for a widespread coastal marsh bird in the southeastern United States
Authors: Roach Nicolette S. , Hunter Elizabeth A. , Nibbelink Nathan P. , Barrett Kyle 
Published: March 2017

AbstractSpecies distribution models have been applied across a wide range of spatial scales to generate information for conservation planning. Understanding how well models transfer through space and time is important to promote effective species–habitat conservation. Here, we assess model transferability in coastal tidal marshes of the southeastern United States using count data of a widespread marsh bird: the Clapper Rail (Rallus crepitans). We developed species–habitat models at a state level in both South Carolina and Georgia, and then assessed how well top models from each state predicted abundance in the other state. Internally (locally) validated models performed well with reasonable fit (SC: R2 = 0.35, GA: R2 = 0.14), and high significance (P = 0.0005); however, both models performed poorly when predicting abundance from the other state (R2 = 0.03 and 0.003). To assess the consequences of this lack of transferability, we applied the South Carolina‐ and Georgia‐derived parameter estimates to habitat features in South Carolina and identified the top 25% of tidal marsh habitat that each model predicted within the state. There was minimal overlap between model habitat quality predictions (<5%). Our results address the predictive power and uncertainties that arise from using habitat associations and climate models to predict species distributions or abundance in locations without training data. We discuss potential reasons model transferability was not successful and address the need for better regional datasets and the importance of intraspecific variability in response to environmental gradients.
The effect of increasing the pore size of nanofibrous scaffolds on the osteogenic cell culture using a combination of sacrificial agent electrospinning and ultrasonication
Authors: Aghajanpoor Mahdiyeh , Hashemi‐Najafabadi Sameereh , Baghaban‐ Eslaminejad Mohamadreza , Bagheri Fatemeh , Mohammad Mousavi Seyyed , Azam Sayyahpour Foruogh 
Published: March 2017

AbstractOne of the major problems associated with the electrospun scaffolds is their small pore size, which limits the cellular infiltration for bone tissue engineering. In this study, the effect of increasing the pore size on cellular infiltration was studied in poly/nanohydroxyapatite electrospun scaffolds, which were modified using ultrasonication, co‐electrospinning with poly (ethylene oxide), and a combination of both. Ultrasonic process was optimized by central composite design. The ultrasonic output power and time of the process were considered as the effective parameters. The pore size of the scaffolds was evaluated by scanning electron microscope. The optimum conditions, according to the pore area and mechanical properties of the scaffolds were selected, and finally the groups that had the highest pore size and mechanical strength were selected for the combined method. Increasing the pore size enhanced the cellular proliferation, extension and infiltration, as well as the osteodifferentiation of stem cells. At the optimum condition, the average cellular infiltration was 36.51 µm compared to the control group with no cellular infiltration. In addition, alkaline phosphatase activity and the expression of osteocalcin and collagen I (COL I) were, respectively, 1.86, 2.54, and 2.16 fold compared to the control group on day 14. © 2016 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 105A: 1887–1899, 2017.
Chitosan‐agarose scaffolds supports chondrogenesis of Human Wharton's Jelly mesenchymal stem cells
Authors: Merlin Rajesh Lal L. P. , Suraishkumar G. K. , Nair Prabha D. 
Published: March 2017

AbstractTissue engineering strategies for cartilage aim to restore the complex biomechanical and biochemical properties of the native cartilage. To mimic the in vivo microenvironment, we developed a novel scaffold based on chitosan‐agarose (CHAG scaffold) resembling the properties of native cartilage extracellular matrix (ECM) that aids in vitro cartilage formation. The CHAG scaffolds had pore size ranging from 75 to 300 µm and the degradation of 18% over 6 months in PBS. L929 cells and Human Wharton's Jelly‐Mesenchymal Stem Cells (HWJ‐MSCs) attached well and grew in the CHAG scaffolds. HWJ‐MSCs seeded on CHAG scaffolds and cultured in chondrogenic medium were able to differentiate into chondrogenic lineage. Simultaneous supplementation of growth factors (BMP‐2, TGF‐β3) significantly enhanced chondrogenesis and neo ECM synthesis. CHAG scaffolds seeded with HWJ‐MSCs cultured in chondrogenic media supplemented with both BMP‐2 and TGF‐β3 produced 12.71 ± 1.0 µg GAG/µg DNA compared to the one which received no or either of the growth factors. Our findings suggest that CHAG scaffolds could be used as a biomaterial scaffold for cell mediated repair approaches based on HWJ‐MSCs for articular cartilage. © 2016 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 105A: 1845–1855, 2017.
Solvent‐free method for the determination of lignin‐derived phenols in sediments
Authors: Pinto Mayara , Frena Morgana , dos Santos Madureira Luiz Augusto 
Published: March 2017

A solvent‐free method that uses headspace solid‐phase microextraction and gas chromatography with flame ionization detection is proposed for the determination of lignin‐derived phenols in sediments. The extraction and derivatization conditions for the simultaneous analysis of acetosyringone, acetovanillone, syringaldehyde, vanillin, ferulic acid, syringic acid, vanillic acid, p‐hydroxybenzoic acid, and p‐coumaric acid were optimized using a central composite design. After optimization, the best results were obtained with the following conditions: exposure of the polyacrylate fiber to the headspace with 60 μL of N,O‐bis(trimethylsilyl)trifluoroacetamide as a derivatizing agent for 15 min and then extraction in the headspace of 100 mg of sediment (previously spiked with lignin‐derived phenols) for 35 min. The accuracy of the method was estimated based on recovery tests at two concentration levels and by comparison with a high‐performance liquid chromatography method reported in the literature. Based on the t‐test with a confidence level of 95%, no statistical differences were observed. The detection and quantification limits for the target compounds varied according to their characteristics: values at the microgram per gram level for nonacid compounds and milligram per gram level for phenolic acids, due to the lower volatility of the derivatives.
Surface‐imprinted microspheres prepared by a template‐oriented method for the chiral separation of amlodipine
Authors: Lai Shenzhi , Ouyang Xiaoli , Cai Changqun , Xu Wensheng , Chen Chunyan , Chen Xiaoming 
Published: March 2017

The surface imprinting technique has been developed to overcome the mass‐transfer difficulty, but the utilization ratio of template molecules in the imprinting procedure still remains a challengeable task to be improved. In this work, specifically designed surface‐imprinted microspheres were prepared by a template‐oriented method for enantioseparation of amlodipine besylate. Submicron mesoporous silica microspheres were surface‐modified with double bonds, followed by polymerizing methacrylic acid to generate carboxyl modified mesoporous silica microspheres (PMAA@SiO2). Afterwards, PMAA@SiO2 was densely adsorbed with (S)‐amlodipine molecules to immobilize template molecules through multiple hydrogen bonding interactions. Then surface molecular imprinting was carried out by cross‐linking the carboxyl group of PMAA@SiO2 with ethylene glycol diglycidyl ether. The surface‐imprinted microspheres showed fast binding kinetics of only 20 min for equilibrium adsorption, and the saturation adsorption capacity reached 137 mg/g. The imprinted materials displayed appreciable chiral separation ability when used as column chromatography for enantioseparation of amlodipine from amlodipine besylate, and the enantiomeric excess of (S)‐amlodipine reached 13.8% with only 2.3 cm column length by no extra chiral additives. Besides, the imprinted materials exhibited excellent reusability, and this allows the potential application for amplification production of amlodipine enantiomer.
Striatal activation by optogenetics induces dyskinesias in the 6‐hydroxydopamine rat model of Parkinson disease
Authors: F. Hernández Ledia , Castela Ivan , Ruiz‐DeDiego Irene , Obeso Jose A. , Moratalla Rosario 
Published: March 2017

ABSTRACTBackground: Long‐term levodopa (l‐dopa) treatment is associated with the development of l‐dopa–induced dyskinesias in the majority of patients with Parkinson disease (PD). The etiopathogonesis and mechanisms underlying l‐dopa–induced dyskinesias are not well understood.Methods: We used striatal optogenetic stimulation to induce dyskinesias in a hemiparkinsonian model of PD in rats. Striatal dopamine depletion was induced unilaterally by 6‐hydroxydopamine injection into the medial forebrain bundle. For the optogenetic manipulation, we injected adeno‐associated virus particles expressing channelrhodopsin to stimulate striatal medium spiny neurons with a laser source.Results: Simultaneous optical activation of medium spiny neurons of the direct and indirect striatal pathways in the 6‐hydroxydopamine lesion but l‐dopa naïve rats induced involuntary movements similar to l‐dopa–induced dyskinesias, labeled here as optodyskinesias. Noticeably, optodyskinesias were facilitated by l‐dopa in animals that did not respond initially to the laser stimulation. In general, optodyskinesias lasted while the laser stimulus was applied, but in some instances remained ongoing for a few seconds after the laser was off. Postmortem tissue analysis revealed increased FosB expression, a molecular marker of l‐dopa–induced dyskinesias, primarily in medium spiny neurons of the direct pathway in the dopamine‐depleted hemisphere.Conclusion: Selective optogenetic activation of the dorsolateral striatum elicits dyskinesias in the 6‐hydroxydopamine rat model of PD. This effect was associated with a preferential activation of the direct striato‐nigral pathway. These results potentially open new avenues in the understanding of mechanisms involved in l‐dopa–induced dyskinesias. © 2017 International Parkinson and Movement Disorder Society