bluuebunny/crossref_metadata_2025_split huggingface dataset:
Using elastic net regression to perform spectrally relevant variable selection
Authors: Giglio Cannon , Brown Steven D. 
Published: April 2018

AbstractMultivariate data such as spectra frequently contain measured variables that are uninformative, and removal of such variables requires the use of methods that can be used to select informative variables. Partial least squares (PLS) regression may incorporate information from uninformative measured variables, and so it is important to select variables before performing the PLS regression. Elastic net (EN) regression can be used to perform variable selection automatically. An EN regression can be used to select groups of correlated variables or to select either sparse or nonsparse sets of variables. However, the predictive performance of the EN regression can be significantly worse than competing 1‐step variable selection methods such as variable importance in projection (VIP). In the present work, the use of the EN to select variables, followed by conventional PLS regression on the selected variables (EN‐PLS), has been investigated. Variable selection by using EN‐PLS was compared with that from EN regression, sparse PLS regression, VIP, and from selectivity ratio selection on 2 data sets of visible/near‐infrared spectra. In all cases, the wavelengths selected were compared with reference data. The variables selected by using EN‐PLS offered advantages in interpretability and gave more robust prediction performance as compared with those obtained from full‐spectrum PLS and the other variable selection methods. This paper reports a method for variable selection by using an EN regression prior to a second regression by using PLS, a 2‐step method termed EN‐PLS. Variables selected by using EN‐PLS are compared with variables selected from the EN regression, as well as VIP, selectivity ratio, and the sparse PLS regression, 3 commonly used methods for variable selection in chemometrics. The EN‐PLS is shown to select variables that were more easily interpreted. In addition, EN‐PLS performed more robustly than a PLS regression performed on all variables, as well as reduced PLS regressions by using variables selected from either the sparse PLS regression algorithm or a VIP variable selection followed by PLS modeling.
A General Approach for Estimating Lamella‐Thickness Distribution in Polymers with Low‐Frequency Raman Spectroscopy: Application to Lamella Formation in Crystallizing Polyethylene
Authors: Samuel Ashok Zachariah , Hamaguchi Hiro‐o 
Published: April 2018

AbstractA general method for estimating lamella‐thickness distribution in semicrystalline polymers has been developed and applied to polyethylene (PE). The longitudinal acoustic mode (LAM) of PE appears at very low frequencies (i.e.,
8–20 cm−1) in the Raman spectrum. It represents a distribution of lamellae of varying thicknesses. We propose a distribution function that converts a low‐frequency LAM Raman band into the corresponding lamellae‐thickness distribution. By using this distribution function, we can study lamella formation in crystallizing PE to elucidate the influence of supercooling and determine critical lamella thickness, the minimum chain length at which folding occurs, and the associated thermodynamic parameters accurately. This method has a general applicability toward the examination of polymer crystallization in an accurate and straightforward manner. Understanding the molecular details of polymer crystallization has applications, particularly in polymer thin‐film photovoltaics and polymer processing, beyond its fundamental academic significance.
Influence of a Metal Substrate on Small‐Molecule Activation Mediated by a Surface‐Adsorbed Complex
Authors: Schlimm Alexander , Stucke Nadja , Flöser Benedikt M. , Rusch Talina , Krahmer Jan , Näther Christian , Strunskus Thomas , Magnussen Olaf M. , Tuczek Felix 
Published: April 2018

AbstractActivating small molecules with transition metal complexes adsorbed on metal surfaces is a novel approach combining aspects of homogeneous and heterogeneous catalysis. In order to study the influence of an Au(111) substrate on the activation of the small‐molecule ligand carbon monoxide, a molybdenum tricarbonyl complex containing a PN3P pincer ligand was synthesized and investigated in the bulk, in solution, and adsorbed on an Au(111) surface. By means of a platform approach, a perpendicular orientation of the molybdenum complex was achieved and confirmed by IRRAS and NEXAFS. By using vibrational spectroscopy (IR, Raman, IRRAS) coupled to DFT calculations, the influence of the metal substrate on the activation of the CO ligands bound to the molybdenum complex was determined. The electron‐withdrawing behavior of gold causes an overall shift of the CO stretching vibrations to higher frequencies, which is partly compensated by dynamic charge transfer from the substrate to the molybdenum center, which increases its (dynamic) polarizability.
Metastable MoS2: Crystal Structure, Electronic Band Structure, Synthetic Approach and Intriguing Physical Properties
Authors: Zhao Wei , Pan Jie , Fang Yuqiang , Che Xiangli , Wang Dong , Bu Kejun , Huang Fuqiang 
Published: April 2018

AbstractThe 2H molybdenum disulfide (MoS2), as a stable hexagonal phase, has been one of the most studied transition metal dichalcogenides over the past decades. In the last five years, the metastable phases of MoS2 (1T, 1T′, 1T′′, and 1T′′′) have seen a revival of interests. Different from the edge‐sharing [MoS6] trigonal prisms in the 2H MoS2 phase, these metastable phases are composed of the edge‐sharing [MoS6] octahedra, in which the neighboring Mo−Mo distances differ. Due to the various crystal structures and different electronic configurations of the building [MoS6] motifs, these metastable polytypes are endowed with intriguing physical properties and potential applications in diverse fields. In this Review, the recent research progress on metastable MoS2 is summarized, especially with an emphasis on the diverse synthetic approaches and the newly uncovered physical properties. The phase structures and electronic band structures are also outlined. In the end, a perspective of the future investigation on metastable MoS2 is discussed.
The Difference Se Makes: A Bio‐Inspired Dppf‐Supported Nickel Selenolate Complex Boosts Dihydrogen Evolution with High Oxygen Tolerance
Authors: Pan Zhong‐Hua , Tao Yun‐Wen , He Quan‐Feng , Wu Qiao‐Yu , Cheng Li‐Ping , Wei Zhan‐Hua , Wu Ji‐Huai , Lin Jin‐Qing , Sun Di , Zhang Qi‐Chun , Tian Dan , Luo Geng‐Geng 
Published: April 2018

AbstractInspired by the metal active sites of [NiFeSe]‐hydrogenases, a dppf‐supported nickel(II) selenolate complex (dppf=1,1′‐bis(diphenylphosphino)ferrocene) shows high catalytic activity for electrochemical proton reduction with a remarkable enzyme‐like H2 evolution turnover frequency (TOF) of 7838 s−1 under an Ar atmosphere, which markedly surpasses the activity of a dppf‐supported nickel(II) thiolate analogue with a low TOF of 600 s−1. A combined study of electrochemical experiments and DFT calculations shed light on the catalytic process, suggesting that selenium atom as a bio‐inspired proton relay plays a key role in proton exchange and enhancing catalytic activity of H2 production. For the first time, this type of Ni selenolate‐containing electrocatalyst displays a high degree of O2 and H2 tolerance. Our results should encourage the development of the design of highly efficient oxygen‐tolerant Ni selenolate molecular catalysts.
Pharmacokinetics and Pharmacodynamics of Luseogliflozin, a Selective SGLT2 Inhibitor, in Japanese Patients With Type 2 Diabetes With Mild to Severe Renal Impairment
Authors: Samukawa Yoshishige , Haneda Masakazu , Seino Yutaka , Sasaki Takashi , Fukatsu Atsushi , Kubo Yusuke , Sato Yuri , Sakai Soichi 
Published: April 2018

AbstractThis open‐label, parallel‐group, multicenter study aimed to assess the effects of renal impairment on the pharmacokinetics, pharmacodynamics, and safety of luseogliflozin. A single 5‐mg dose of luseogliflozin was administered to Japanese patients with type 2 diabetes mellitus in the following groups: G1, normal renal function; G2, mild renal impairment; G3a, mild to moderate impairment; G3b, moderate to severe impairment; G4, severe impairment, based on estimated glomerular filtration rate (eGFR; ≥90, 60–89, 45–59, 30–44, 15–29 mL/min/1.73 m2, respectively). While luseogliflozin pharmacokinetics were similar for patients across all renal function groups, the increase in plasma concentration was slightly slower and maximum concentration was slightly reduced in the lower eGFR groups compared with the other groups. However, luseogliflozin pharmacodynamics were affected by the severity of renal impairment. Urinary glucose excretion (UGE) increased in all groups relative to baseline levels, but the degree of UGE increase was smaller in the lower eGFR groups. Moreover, plasma glucose AUC changes from baseline tended to be smaller in the lower eGFR groups. No clear trends were observed between eGFR and incidence, type, or severity of adverse events. Thus, luseogliflozin administration should be carefully considered, as patients with renal impairment may show an insufficient response to treatment.
Performance of Partially Exfoliated Nitrogen‐Doped Carbon Nanotubes Wrapped with Hierarchical Porous Carbon in Electrolytes
Authors: Mangisetti Sandhya Rani , Pari Baraneedharan , M Kamaraj , Ramaprabhu Sundara 
Published: April 2018

AbstractThe preparation of highly conductive, high‐surface‐area, heteroatom‐doped, porous carbon nanocomposite materials with enhanced electrochemical performance for sustainable energy‐storage technologies, such as supercapacitors, is challenging. Herein, a route for the large‐scale synthesis of nitrogen‐doped porous carbon wrapped partially exfoliated carbon nanotubes (N‐PPECNTs) with an interconnected hierarchical porous structure, as an advanced electrode material that can realize several potential applications for energy storage, is presented. Polypyrrole conductive polymer acts as both nitrogen and carbon sources that contribute to the pseudocapacitance. Partially exfoliated carbon nanotubes (PECNTs) provide a high specific surface area for ion and charge transportation and act as a conductive matrix. The derived porous N‐PPECNT displays a nitrogen content of 6.95 at %, with a specific surface area of 2050 m2 g−1, and pore volume of 1.13 cm3 g−1. N‐PPECNTs, as an electrode material for supercapacitors, exhibit an excellent specific capacitance of 781 F g−1 at 2 A g−1, with a high cycling stability of 95.3 % over 10 000 cycles. Furthermore, the symmetric supercapacitor exhibits remarkable energy densities as high as 172.8, 62.7, and 53.55 Wh kg−1 in 1‐butyl‐3‐methylimidazolium bis(trifluoromethanesulfonyl)imide ([BMIM][TFSI]), organic, and aqueous electrolytes, respectively. Also, biocompatible hydrogel and polymer gel electrolyte based, stable, flexible supercapacitors with excellent electrochemical performance could be demonstrated.
In situ Biofilm Quantification in Bioelectrochemical Systems by using Optical Coherence Tomography
Authors: Molenaar Sam D. , Sleutels Tom , Pereira Joao , Iorio Matteo , Borsje Casper , Zamudio Julian A. , Fabregat‐Santiago Francisco , Buisman Cees J. N. , ter Heijne Annemiek 
Published: April 2018

AbstractDetailed studies of microbial growth in bioelectrochemical systems (BESs) are required for their suitable design and operation. Here, we report the use of optical coherence tomography (OCT) as a tool for in situ and noninvasive quantification of biofilm growth on electrodes (bioanodes). An experimental platform is designed and described in which transparent electrodes are used to allow real‐time, 3D biofilm imaging. The accuracy and precision of the developed method is assessed by relating the OCT results to well‐established standards for biofilm quantification (chemical oxygen demand (COD) and total N content) and show high correspondence to these standards. Biofilm thickness observed by OCT ranged between 3 and 90 μm for experimental durations ranging from 1 to 24 days. This translated to growth yields between 38 and 42 mg
g
−1 at an anode potential of −0.35 V versus Ag/AgCl. Time‐lapse observations of an experimental run performed in duplicate show high reproducibility in obtained microbial growth yield by the developed method. As such, we identify OCT as a powerful tool for conducting in‐depth characterizations of microbial growth dynamics in BESs. Additionally, the presented platform allows concomitant application of this method with various optical and electrochemical techniques.
Core psychopathology in anorexia nervosa and bulimia nervosa: A network analysis
Authors: Forrest Lauren N. , Jones Payton J. , Ortiz Shelby N. , Smith April R. 
Published: April 2018

AbstractObjectiveThe cognitive–behavioral theory of eating disorders (EDs) proposes that shape and weight overvaluation are the core ED psychopathology. Core symptoms can be statistically identified using network analysis. Existing ED network studies support that shape and weight overvaluation are the core ED psychopathology, yet no studies have estimated AN core psychopathology and concerns exist about the replicability of network analysis findings. The current study estimated ED symptom networks among people with anorexia nervosa (AN) and bulimia nervosa (BN) and among a combined group of people with AN and BN.MethodParticipants were girls and women with AN (n =604) and BN (n =477) seeking residential ED treatment. ED symptoms were assessed with the Eating Disorder Examination‐Questionnaire (EDE‐Q); 27 of the EDE‐Q items were included as nodes in symptom networks. Core symptoms were determined by expected influence and strength values.ResultsIn all networks, desiring weight loss, restraint, shape and weight preoccupation, and shape overvaluation emerged as the most important symptoms. In addition, in the AN and combined networks, fearing weight gain emerged as an important symptom. In the BN network, weight overvaluation emerged as another important symptom.DiscussionFindings support the cognitive–behavioral premise that shape and weight overvaluation are at the core of AN psychopathology. Our BN and combined network findings provide a high degree of replication of previous findings. Clinically, findings highlight the importance of considering shape and weight overvaluation as a severity specifier and primary treatment target for people with EDs.
Randomized controlled psychotherapy trials in eating disorders: Improving their conduct, interpretation and usefulness
Authors: Wade Tracey D. , Johnson Catherine , Byrne Susan M. 
Published: April 2018

AbstractBackgroundWhile randomized controlled trials (RCTs) inform the efficacy and effectiveness of treatments, we need to understand that even RCTs can be associated with sub‐optimal execution. This is of special pertinence to eating disorders given the majority of treatment studies involving cognitive behaviour therapy are of poor quality with respect to managing risk of bias adequately.MethodsThe current paper outlines the components of a good RCT for psychotherapy, and examines ways to improve the conduct, interpretation, and usefulness of RCTs.ResultsThis includes managing reporting bias, recognizing the limits of randomization, applicability, and ethical considerations.ConclusionsWe highlight a number of strategies for future research, including issues related to utilizing a variety of designs to examine treatment outcomes, integrity, openness and reproducibility.
Amperometric Flow Injection Analysis of Glucose and Galactose Based on Engineered Pyranose 2‐Oxidases and Osmium Polymers for Biosensor Applications
Authors: Kurbanoglu Sevinc , Zafar Muhammed Nadeem , Tasca Federico , Aslam Iqra , Spadiut Oliver , Leech Dónal , Haltrich Dietmar , Gorton Lo 
Published: April 2018

AbstractIn the present study, wild type and three mutants of pyranose 2‐oxidase (PyOx‐WT, PyOx‐MT1, PyOx‐MT2, PyOx‐MT3), which showed improved properties for D‐galactose oxidation, were investigated for their oxidising ability when immobilised on graphite electrodes. Four different flexible Os polymers with formal potentials ranging between −0.140 and 0.270 V vs. Ag|AgCl0.1 M KCl were applied together with the various forms of PyOx to wire graphite electrodes using polyethylene glycol diglycidyl ether as crosslinking reagent. The pH profiles for the electrodes modified with wild type and all PyOx mutants in combination with the Os polymers were investigated with both glucose and galactose, respectively, since the PyOx variants showed an improved catalytic activity for galactose. All modified electrodes showed highest response in the pH range between 8.5–10 and KM, Imax values for both glucose and galactose were determined. To prove the catalytic activity, the biosensors were also characterized with cyclic voltammetry. A protein amount 0.26 U was found optimum for PyOx‐WT, 0.36 U for PyOx‐MT1, 0.41 U for PyOx‐MT2 and 0.28 U for PyOx‐MT3 and the analytical characterization of the enzyme electrodes was performed for glucose and galactose under optimized conditions.
Development of Electrochemical Impedance Spectroscopy Based Malaria Aptasensor Using HRP‐II as Target Biomarker
Authors: Chakma Babina , Jain Priyamvada , Singh Naveen Kumar , Goswami Pranab 
Published: April 2018

AbstractCurrent demand for a stable, low cost and sensitive malaria sensor has prompted to explore novel recognition systems that can substitute widely used protein based labile biorecognition elements to be used in point of care diagnostic devices. Here, we report a novel ssDNA aptamer of 90 mer sequence developed by SELEX process against HRP‐II, a specific biomarker for Plasmodium falciparum strains. High stability of the secondary structure of the isolated aptamer was discerned from its free energy of folding of −20.40 kcal mole−1. The binding constant (Kd) of the aptamer with HRP‐II analysed by isothermal titration calorimetry was ∼1.32 μM. Circular dichroism studies indicated B form of the aptamer DNA. The aptamer was chemically immobilized on a gold electrode surface through a self‐assembled monolayer of dithio‐bis(succinimidyl) propionate to produce the aptasensor. The step wise modification of the layers over the gold electrode during fabrication of the aptasensor was confirmed by cyclic voltammetry. The aptasensor was then challenged with different concentration of HRP‐II and analysed the interaction signals through electrochemical impedance spectroscopy. The impedance signal behaved reciprocally with the increasing concentrations of the target in the sample from which a dynamic range of 1 pM–500 pM (R2=0.99) and LOD of ∼3.15 pM were discerned. The applicability of the developed aptasensor to detect HRP‐II in mimicked real sample was also validated.
Phosphotungstic Acid Regulated Chemical Bath Deposition of Sb2S3 for High‐Efficiency Planar Heterojunction Solar Cell
Authors: Zhang Yan , Li Shi'ang , Tang Rongfeng , Wang Xiaomin , Chen Chao , Lian Weitao , Zhu Changfei , Chen Tao 
Published: April 2018

AbstractChemical bath deposition is a convenient method for preparing Sb2S3 film which is considered as a promising photovoltaic material. However, impurity phases such as Sb2O3, SbOCl, Sb2(SO4)3 and Sb(OH)3 are inevitably generated in this solution process. Herein, we demonstrate that phosphotungstic acid in the precursor solution is able to suppress the formation of oxide and oxyhalide by‐products, leading to considerably optimized composition and crystallinity for solar cell applications. With this method, a remarkable improvement of power conversion efficiency from 1.91 % to 4.61 % is obtained, which is also the highest efficiency in planar heterojunction solar cells by solution processed Sb2S3 absorber layer.
Using bivariate latent basis growth curve analysis to better understand treatment outcome in youth with anorexia nervosa
Authors: Byrne Catherine E. , Wonderlich Joseph A. , Curby Timothy , Fischer Sarah , Lock James , Le Grange Daniel 
Published: April 2018

AbstractObjectiveThis study explored the relation between eating‐related obsessionality and weight restoration utilizing bivariate latent basis growth curve modelling. Eating‐related obsessionality is a moderator of treatment outcome for adolescents with anorexia nervosa (AN). This study examined the degree to which the rate of change in eating‐related obsessionality was associated with the rate of change in weight over time in family‐based treatment (FBT) and individual therapy for AN.MethodData were drawn from a 2‐site randomized controlled trial that compared FBT and adolescent focused therapy for AN. Bivariate latent basis growth curves were used to examine the differences of the relations between trajectories of body weight and symptoms associated with eating and weight obsessionality.ResultsIn the FBT group, the slope of eating‐related obsessionality scores and the slope of weight were significantly (negatively) correlated. This finding indicates that a decrease in overall eating‐relating obsessionality is significantly associated with an increase in weight for individuals who received FBT. However, there was no relation between change in obsessionality scores and change in weight in the adolescent focused therapy group.DiscussionResults suggest that FBT has a specific impact on both weight gain and obsessive compulsive behaviour that is distinct from individual therapy.
Influence of drying temperature and storage period on the quality of cherry and plum tomato powder
Authors: Obadina Adewale , Ibrahim Jumoke , Adekoya Ifeoluwa 
Published: April 2018

AbstractThe quality changes of cherry and plum tomatoes dried at different temperatures (60, 65 and 70°C) milled into powder and stored for 8 weeks were assessed in this study. The ascorbic acid and lycopene content of the tomato powders were significantly different with values that ranged from 5.10 to 7.70 mg/100 g and 211.53 to 246.02 mg/kg, respectively. Color parameters redness (a*) and chroma decreased, while lightness (L*), yellowness (b*), and hue increased as the drying temperature increased. In addition, increase was observed in the total fungal load and lightness of the two tomato varieties at all temperatures, while the titratable acidity, pH, ascorbic acid, lycopene, redness, and yellowness increased as the storage period increased to 8 weeks. The 60°C dried plum tomato powder had the best result in terms of quality retention at the end of the storage period. Some quality parameters increased and decreased with drying and storage of plum and cherry tomato powders.