bluuebunny/crossref_metadata_2025_split huggingface dataset:
An optimization‐based undeflated PLS (OUPLS) method to handle missing data in the training set
Authors: Puwakkatiya‐Kankanamage Eranda Harinath , García‐Muñoz Salvador , Biegler Lorenz T. 
Published: April 2014

Advances in sensory systems have led to many industrial applications with large amounts of highly correlated data, particularly in chemical and pharmaceutical processes. With these correlated data sets, it becomes important to consider advanced modeling approaches built to deal with correlated inputs in order to understand the underlying sources of variability and how this variability will affect the final quality of the product.Additional to the correlated nature of the data sets, it is also common to find missing elements and noise in these data matrices. Latent variable regression methods such as partial least squares or projection to latent structures (PLS) have gained much attention in industry for their ability to handle ill‐conditioned matrices with missing elements. This feature of the PLS method is accomplished through the nonlinear iterative PLS (NIPALS) algorithm, with a simple modification to consider the missing data. Moreover, in expectation maximization PLS (EM‐PLS), imputed values are provided for missing data elements as initial estimates, conventional PLS is then applied to update these elements, and the process iterates to convergence.This study is the extension of previous work for principal component analysis (PCA), where we introduced nonlinear programming (NLP) as a means to estimate the parameters of the PCA model. Here, we focus on the parameters of a PLS model.As an alternative to modified NIPALS and EM‐PLS, this paper presents an efficient NLP‐based technique to find model parameters for PLS, where the desired properties of the parameters can be explicitly posed as constraints in the optimization problem of the proposed algorithm. We also present a number of simulation studies, where we compare effectiveness of the proposed algorithm with competing algorithms. Copyright © 2014 John Wiley & Sons, Ltd.
G‐Quadruplex Structures and Their Interaction Diversity with Ligands
Authors: Zhang Sulin , Wu Yanling , Zhang Wen 
Published: April 2014

AbstractG‐Quadruplexes are distinct nucleic acid secondary structures that are formed from G‐rich DNA and RNA sequences; they are built around successive G‐tetrads of Hoogsteen hydrogen‐bonded guanine bases. The existence of G‐quadruplex structures has been confirmed in the human telomere and genome, and their biological functions have been demonstrated. Thus, the prospect of using G‐quadruplex structures as a novel target for drug design is important. This review focuses on structural polymorphism of G‐quadruplexes on the basis of the classification of the strand number of the G‐quadruplex formed and its interaction diversity with small molecules (G4‐ligands) that display high affinity and, more importantly, selectivity. Also, we outlook some future challenges for G‐quadruplex structure and ligand studies. Such information, together with the biological functions of for G‐quadruplex, will be of crucial importance for the research and development of drugs that target G‐quadruplexes formed from particular genes and human telomeres.
Simulation Analysis of Regional Temperature Effects and Battery Management Schedules for a Residential‐Scale Vanadium Redox Flow Battery System
Authors: Tang Ao , Skyllas‐Kazacos Maria 
Published: April 2014

AbstractFor all‐vanadium redox flow batteries, prevention of vanadium‐component precipitation and restoration of capacity loss are two critical concerns in battery operation and real applications. Previous studies at the University of New South Wales have demonstrated the usefulness of dynamic modelling in predicting capacity decay and electrolyte temperature variation under specified operating conditions, which can help in the development of advanced flow battery control systems and optimisation of battery design and operation. As an extension of previous modelling studies, this paper aims to explore electrolyte temperature variations associated with different regional temperature effects by using model predictions for a residential‐scale vanadium redox flow battery system designed for peak‐shaving purposes, and to provide deeper insights into scheduling necessary battery operation management. Three locations were selected from hot, temperate and cold climate regions, and both summer and winter seasonal temperature ranges were considered for the simulation and analysis.
Mediator and Survivor Perspectives on Screening for Intimate Partner Abuse
Authors: Bingham Shereen G. , Beldin Kerry L. , Dendinger Laura 
Published: April 2014

AbstractThis study illuminates how family mediators and domestic violence survivors in Nebraska perceive the process used to screen parents for intimate partner abuse prior to parenting plan mediation. In‐depth interviews and a focus group discussion were conducted and qualitatively analyzed to compare the mediators' and survivors' perspectives and suggest what the mediators might learn about screening from the standpoint of the survivors. Both similarities and differences in perspective emerged, with mediators less attentive than survivors to several concerns that appear central to screening from the survivors' standpoint. Implications for the screening practices of family mediators are discussed.
Friendly Persuasion in Civil Case Mediations
Authors: Wall James A. , Chan‐Serafin Suzanne 
Published: April 2014

AbstractThis study investigates why mediators' assertive strategies—evaluative and directive—did not generate high disputant dissatisfaction when they produced agreements. We thoroughly investigated the transcripts from fifty cases in which the mediators had used assertive strategies and attained agreement. We found that mediators did not irk disputants because the mediators complemented their strategies with four tactical approaches. First, they established their legitimacy, and when mediating they shifted their strategies (from assertive to neutral or vice versa) round by round. They also used a ratchet approach to nudge disputants toward agreement, and they took steps to reduce the disputants' aspirations.
Three‐Phase Catalytic System of H2O, Ionic Liquid, and VOPO4–SiO2 Solid Acid for Conversion of Fructose to 5‐Hydroxymethylfurfural
Authors: Tian Chengcheng , Zhu Xiang , Chai Song‐Hai , Wu Zili , Binder Andrew , Brown Suree , Li Lin , Luo Huimin , Guo Yanglong , Dai Sheng 
Published: April 2014

AbstractEfficient transformation of biomass‐derived feedstocks to chemicals and fuels remains a daunting challenge in utilizing biomass as alternatives to fossil resources. A three‐phase catalytic system, consisting of an aqueous phase, a hydrophobic ionic‐liquid phase, and a solid‐acid catalyst phase of nanostructured vanadium phosphate and mesostructured cellular foam (VPO–MCF), is developed for efficient conversion of biomass‐derived fructose to 5‐hydroxymethylfurfural (HMF). HMF is a promising, versatile building block for production of value‐added chemicals and transportation fuels. The essence of this three‐phase system lies in enabling the isolation of the solid‐acid catalyst from the aqueous phase and regulation of its local environment by using a hydrophobic ionic liquid, 1‐butyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide ([BMIM][Tf2N]). This system significantly inhibits the side reactions of HMF with H2O and leads to 91 mol % selectivity to HMF at 89 % of fructose conversion. The unique three‐phase catalytic system opens up an alternative avenue for making solid‐acid catalyst systems with controlled and locally regulated microenvironment near catalytically active sites by using a hydrophobic ionic liquid
Propulsive Force in an Electric Solar Sail
Authors: Sanchez‐Torres Antonio 
Published: April 2014

AbstractAn electric solar sail (e‐sail) is a promising propellantless propulsion concept for the exploration of the Solar System. An e‐sail consists of an array of bare conductive tethers at very high positive/negative bias, capable of extracting solar‐wind momentum by Coulomb deflection of protons. The present work focuses on the positivebias case with a potential profile that must be correctly modeled. Ion scattering does occur at some point of the profile and the resulting thrust is determined; that thrust scales slower with distance to the Sun, than it was previously suggested in the literature. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Machine‐Learning‐Based Controller Design for Discrete‐Valued Input Systems
Authors: Konaka Eiji 
Published: April 2014

SUMMARYSwitching and ON/OFF controls are effective control techniques for control systems equipped with low‐resolution actuators. Such control mechanisms can be modeled as control systems that restrict the control input to discrete values. In this paper, a controller design method based on a machine‐learning technique is discussed. The relationship between the current situation (previous input sequence and previous output sequence), applied input, and output evolution is learned by applying certain machine‐learning methods. Specifically, machine‐learning methods such as the approximate nearest neighbor (ANN) method and support vector machine (SVM) are used in this study. The trained classifier will be a controller that connects the current situation and a suitable control input that can drive the current output to the desired one. The effectiveness of the proposed method is verified for discrete input systems via simulations and experiments.
Active Noise Control System Using SSCF Adaptive Algorithm
Authors: Kobayashi Masaki , Tanaka Yusaku , Shimada Takuma , Nagasaka Yasunori , Sasaoka Naoto , Itoh Yoshio 
Published: April 2014

SUMMARYIt is known that the SSCF (square sum of correlation function) adaptive algorithm is robust to sound noise added at the input. In this paper we propose an active noise control system using the SSCF adaptive algorithm. A comparison of the required degree of the adaptive filter to the conventional system using the Filtered‐x adaptive algorithm is presented. Analysis and the numerical verifications of the convergence performance of this system are also presented.
A Robust Frequency Sampling Adaptive Notch Filter for Broadband Signals
Authors: Kobayashi Masaki , Nagasaka Yasunori 
Published: April 2014

SUMMARYAn adaptive notch filter composed of an exponential type all‐pass circuit has stable and the robust characteristics for broadband signals. In this paper, we propose a method of reducing the number of adaptive parameters and the adaptive algorithm using a frequency sampling adaptive filter with reduction of the phase shift samples. It is shown that a reduction of an order of magnitude or more is possible by use of the properties of a notch filter with small bandwidth.
Local Descent Direction Vector‐Based Differential Evolution for Multiobjective Optimization
Authors: Kamiyama Daichi , Tamura Kenichi , Yasuda Keiichiro 
Published: April 2014

SUMMARYDifferential evolution (DE) is an effective optimization method for global continuous optimization problems. Recently, we developed local descent direction vector based differential evolution (LDDVDE), which uses local descent direction vectors based on the operation vectors in order to improve the local search performance of DE. In this paper, we extend LDDVDE to multiobjective optimization problems. We adopt the hyper‐volume indicator to order the operation vectors to make the local descent direction vectors for the case of multiobjective optimization problems. The effectiveness of the proposed method is confirmed through some numerical experiments for typical benchmark problems.
Nerve Agent Degradation with Polyoxoniobates
Authors: Kinnan Mark K. , Creasy William R. , Fullmer Lauren B. , Schreuder‐Gibson Heidi L. , Nyman May 
Published: April 2014

AbstractPolyoxoniobates are exceptional amongst polyoxometalates in that they can potentially perform base catalysis in water, a process in which a proton is bonded to an oxo ligand, and a hydroxyl is released. Catalytic decomposition of chemical warfare agents such as organofluorophosphates that were used recently in the infamous civilian attacks in Syria is one opportunity to employ this process. Upon evaluation of the polyoxoniobate Lindqvist ion, [Nb6O19]8–, fast neutralization kinetics was discovered for the breakdown of the nerve agent simulant diisopropyl fluorophosphate (DFP). The polyoxoniobates were also tested against the nerve agents Sarin (GB) and Soman (GD). It was determined that different Lindqvist countercations (Li, K, or Cs) affect the rate of decomposition of the organophosphate compounds in both aqueous media (homogeneous reaction), and in the solid state (heterogeneous reaction). Small‐angle X‐ray scattering analysis of solutions of the Li, K, and Cs salts of [Nb6O19]8– for concentrations at which the experiments were performed revealed distinct differences that could be linked to their relative reaction rates. This study represents the first demonstration of exploiting the unique alkaline reactivity of polyoxoniobates for nerve agent decontamination.
Magnetic Study of a Pentanuclear {Co2IIICo3II} Cluster with a Bent {CoII3} Motif
Authors: Lazzarini Irene C. , Funes Alejandro V. , Carrella Luca , Sorace Lorenzo , Rentschler Eva , Alborés Pablo 
Published: April 2014

AbstractWe have synthesised and structurally characterised a new pentanuclear mixed‐valent cobalt cluster of formula [CoII3CoIII2(OH)2(piv)6(L)2(H2O)4] (piv = trimethylacetate, H2L = salicylideneanthranillic acid) from reaction of a dinuclear cobalt pivalate precursor with a Schiff base type ligand under mild reaction conditions. The core structure can be conveniently described as two fused Co3–μ3–OH triangles with a strict unique sharing vertex point. A complete picture of the magnetic behaviour of this compound is presented. Through combined use of susceptibility, magnetisation, and EPR data as well as broken‐symmetry DFT calculations, we have supported the magnetic data that show weak and anisotropic exchange interaction between CoII ions affording an Seff = 1/2 ground state that is not completely isolated from the low‐lying excited doublets at low temperature. Under the optimum applied field of 2 kOe, a frequency‐dependent out‐of‐phase susceptibility signal can be observed below 4 K. However, no reliable relaxation rates could be extracted due to the narrow temperature range in which this behaviour was observed.
A Three‐Step Synthesis of the Guaianolide Ring System
Authors: Hullaert Jan , Laplace Duchan R. , Winne Johan M. 
Published: April 2014

AbstractBy using a gallium(III) triflate catalyzed intramolecular (4+3) cycloaddition, a few functionalized furan‐derived tricycles that share the common guaianolide sesquiterpene ring system were prepared in a stereoselective manner in only three steps from commercially available starting materials. A discussion of the formation of alternative products is included, with possible substrate requirements to achieve the key cycloaddition step in an efficient way.
Testing of the Katrix rotary lobe expander for distributed concentrating solar combined heat and power systems
Authors: Norwood Zack , Kammen Daniel , Dibble Robert 
Published: April 2014

AbstractIn this article, we present performance results and analysis of a novel rotary lobe expander device. This is part of a larger research effort into the analysis and design of a small‐scale solar system that would compete with available distributed technologies for heat and electricity generation. To choose an appropriate working fluid and components for a distributed concentrating solar combined heat and power (DCS‐CHP) system, we compared many different working fluids, collectors, and expander choices. Of the expanders analyzed, including piston expanders, radial inflow turbines, Tesla turbines, screw expanders, and scroll expanders, the rotary lobe expander shows the greatest promise in small‐scale power applications due to its high efficiency in expanding fluids over large pressure ratios and its low cost to manufacture. This article focuses on testing of a prototype small‐scale expander that was chosen because, to date, no suitable commercial product of less than 10 kW has been found for this application. Initial testing was completed with air to get results that should be indicative of future testing with steam. The test system consists of a compressed air expander (a prototype designed by Katrix, Inc. of Australia) connected to an induction motor driven by a variable frequency drive (VFD) that enables expander testing at varying shaft speeds. Results of the expander testing are reported isentropic efficiencies of 22–25%, thermomechanical efficiencies of 80–95%, and pressure ratios of 6–11 at the tested speeds. Despite mixed results from this particular expander, future refinements could lead to a new class of expanders with low cost and high performance for use in solar combined heat and power and waste‐heat recovery.
Valid Monte Carlo Permutation Tests for Genetic Case‐Control Studies With Missing Genotypes
Authors: Kinnamon Daniel D. , Martin Eden R. 
Published: April 2014

ABSTRACTMonte Carlo permutation tests can be formally constructed by choosing a set of permutations of individual indices and a real‐valued test statistic measuring the association between genotypes and affection status. In this paper, we develop a rigorous theoretical framework for verifying the validity of these tests when there are missing genotypes. We begin by specifying a nonparametric probability model for the observed genotype data in a genetic case‐control study with unrelated subjects. Under this model and some minimal assumptions about the test statistic, we establish that the resulting Monte Carlo permutation test is exact level α if (1) the chosen set of permutations of individual indices is a group under composition and (2) the distribution of the observed genotype score matrix under the null hypothesis does not change if the assignment of individuals to rows is shuffled according to an arbitrary permutation in this set. We apply these conditions to show that frequently used Monte Carlo permutation tests based on the set of all permutations of individual indices are guaranteed to be exact level α only for missing data processes satisfying a rather restrictive additional assumption. However, if the missing data process depends on covariates that are all identified and recorded, we also show that Monte Carlo permutation tests based on the set of permutations within strata of individuals with identical covariate values are exact level α. Our theoretical results are verified and supplemented by simulations for a variety of missing data processes and test statistics.
How Simulations Reveal Dynamics, Disorder, and the Energy Landscapes of Biomolecular Function
Authors: Noel Jeffrey K. , Whitford Paul Charles 
Published: April 2014

AbstractOver the last 40 years, the area of computational molecular biophysics has grown and developed to the point where simulations can now provide detailed mechanistic insights, suggest theoretical principles that underpin function, and provide frameworks for understanding and interpreting experimental measurements. The success of molecular simulations has been the result of the unrelenting development of novel theoretical models, exponential growth in computational resources, and advances in structural biology techniques. Through the continued refinement and application of diverse classes of models, general themes in biomolecular dynamics are beginning to surface. In particular, molecular simulations are highlighting the pervasive role that orderdisorder events play in molecular biology. These dynamic modes of function are transforming our perspective on the role that entropy has in many large‐scale biological processes.
Ionic liquid‐based three phase partitioning (ILTPP) systems for whey protein recovery: ionic liquid selection
Authors: Alvarez‐Guerra Enrique , Irabien Angel 
Published: April 2014

AbstractBACKGROUNDThe ionic liquid three phase partitioning (ILTPP) technique is a promising alternative to conventional processing technologies for protein separation and purification since it allows protein recovery at the liquid–liquid interface. In previous work, ILTPP has been developed with the BmimBF4/NaH2PO4 system for lactoferrin recovery, a bovine whey protein with important nutraceutical properties. However, BmimBF4 may suffer from hydrolysis when it is in contact with water, so the selection of an alternative ionic liquid with similar results regarding lactoferrin recovery should be sought.RESULTSThe system based on BmimTfO and phosphate is selected as the most suitable since it combines relatively high LF recoveries at the liquid–liquid interface (83–99%) and chemical stability. The highest LF recoveries occur at moderate acidic pH (3.1–4.0), which may also be improved at relatively low protein concentrations. The process selectivity with respect to bovine serum albumin (another whey protein) varies from 1.1 to 3.0, depending on experimental conditions.CONCLUSIONILTPP is a promising technique to recover the protein fraction from bovine whey or to enrich specific proteins such as lactoferrin, so ILTPP could replace alternative techniques such as membranes. The risk of hydrolysis associated with previous ionic liquid ILTPP systems has been successfully overcome. © 2014 Society of Chemical Industry
MRI‐based computational fluid dynamics for diagnosis and treatment prediction: Clinical validation study in patients with coarctation of aorta
Authors: Goubergrits Leonid , Riesenkampff Eugenie , Yevtushenko Pavlo , Schaller Jens , Kertzscher Ulrich , Hennemuth Anja , Berger Felix , Schubert Stephan , Kuehne Titus 
Published: April 2014

PurposeTo reduce the need for diagnostic catheterization and optimize treatment in a variety of congenital heart diseases, magnetic resonance imaging (MRI)‐based computational fluid dynamics (CFD) is proposed. However, data about the accuracy of CFD in a clinical context are still sparse. To fill this gap, this study compares MRI‐based CFD to catheterization in the coarctation of aorta (CoA) setting.Materials and MethodsThirteen patients with CoA were investigated by routine MRI prior to catheterization. 3D whole‐heart MRI was used to reconstruct geometries and 4D flow‐sensitive phase‐contrast MRI was used to acquire flows. Peak systolic flows were simulated using the program FLUENT.ResultsPeak systolic pressure drops in CoA measured by catheterization and CFD correlated significantly for both pre‐ and posttreatment measurements (pre: r = 0.98, p = 0.00; post: r = 0.87, p = 0.00). The pretreatment bias was −0.5 ± 3.33 mmHg (95% confidence interval −2.55 to 1.47 mmHg). CFD predicted a reduction of the peak systolic pressure drop after treatment that ranged from 17.6 ± 5.56 mmHg to 6.7 ± 5.58 mmHg. The posttreatment bias was 3.0 ± 2.91 mmHg (95% CI −1.74 to 5.43 mmHg).ConclusionPeak systolic pressure drops can be reliably calculated using MRI‐based CFD in a clinical setting. Therefore, CFD might be an attractive noninvasive alternative to diagnostic catheterization. J. Magn. Reson. Imaging 2015;41:909–916. © 2014 Wiley Periodicals, Inc.