bluuebunny/crossref_metadata_2025_split huggingface dataset:
State‐Space Methods
Authors: Koopman S.J. 
Published: September 2014

Abstract
The state space model provides an unifying framework for analyzing time series. For the classical Box–Jenkins analysis, state space methods are useful when estimating the autoregressive and moving average coefficients by exact maximum likelihood and when missing values are present. In the case of unobserved components time series models with interpretable components such as trend, seasonal, cycle and irregular, state space methods provide the tools for estimation, signal extraction and diagnostic checking. Indeed, all linear time series models can be cast into state space including dynamic regression models and cubic spline smoothing models.
Electronic structure of In3Se4 and In3Te4 monolayers from ab‐initio calculations
Authors: Debbichi Lamjed , Eriksson Olle , Lebègue Sébastien 
Published: September 2014

First principles calculations have been used to calculate the interlayer binding energy, the phonons frequencies, and the electronic structure of the In3X4 layered systems, with X = Se or Te. Using density functional theory corrected to take into account van der Waals interactions, the binding energy was found to be ∼ 41‐44 meV for In3Se4 and ∼ 53‐58 meV for In3Te4. Moreover, the absence of imaginary frequencies in the phonons bandstructures demonstrates the dynamical stability of the isolated layers. These facts suggest that isolated layers of In3Se4 and In3Te4 could be obtained by means of exfoliation from the bulk.
Effects of the inhibition of intestinal P‐glycoprotein on aliskiren pharmacokinetics in cynomolgus monkeys
Authors: Tsukimoto Mikiko , Ohashi Rikiya , Torimoto Nao , Togo Yoko , Suzuki Takashi , Maeda Toshio , Kagawa Yoshiyuki 
Published: September 2014

AbstractAliskiren is a substrate for P‐glycoprotein (P‐gp) and is metabolized via cytochrome P450 3A4 (CYP3A4). The aim of the present study was to assess whether P‐gp influenced the pharmacokinetics of aliskiren and also if drug–drug interactions (DDIs) mediated through P‐gp could be reproduced in cynomolgus monkeys. The study investigated the pharmacokinetics of aliskiren in mdr1a/1b gene‐deficient (P‐gp KO) and wild‐type (WT) mice. The area under the plasma concentration–time curve (AUC) following the oral administration of aliskiren was 6.9‐fold higher in P‐gp KO mice than in WT mice, while no significant differences were observed in the AUC or total plasma clearance following the intravenous administration of aliskiren to P‐gp KO mice. Then the pharmacokinetics of aliskiren were evaluated and DDIs between aliskiren and P‐gp inhibitors, such as cyclosporin A (CsA) and zosuquidar, examined in cynomolgus monkeys. The AUC for aliskiren were 8.3‐ and 42.1‐fold higher after the oral administration of aliskiren with the concomitant oral administration of zosuquidar and CsA at doses of 10 and 30 mg/kg, respectively. In contrast, the AUC after the intravenous and oral administration of aliskiren was not significantly affected by the oral administration of zosuquidar or intravenous administration of CsA, respectively. These results indicated that P‐gp strictly limited the intestinal absorption of aliskiren in mice and monkeys, and also that the effects of intestinal P‐gp inhibition by CsA or zosuquidar on the pharmacokinetics of aliskiren were sensitively reproduced in monkeys. In conclusion, aliskiren can be used as a sensitive substrate to evaluate intestinal P‐gp inhibition in monkeys. Copyright © 2014 John Wiley & Sons, Ltd.
Development and validation of a high‐performance liquid chromatography–tandem mass spectrometric method for simultaneous determination of bupropion, quetiapine and escitalopram in human plasma
Authors: Park Semin , Park Chul‐Soo , Lee Sung Joong , Cha Boseok , Cho Young Ah , Song Yi , Yu Eun Ae , Kim Gon‐Sup , Jin Jong Sung , Abd El‐Aty A. M. , El‐Banna H. A. , Hacımüftüoğlu Ahmet , Shim Jae‐Han , Shin Sung Chul 
Published: September 2014

AbstractIn the present study, an effective high performance liquid chromatography–tandem mass spectrometric (HPLC/MS/MS) method was developed and validated to simultaneously determine bupropion (BUP), quetiapine (QUE) and escitalopram (ESC) in human plasma using carbidopa as the internal standard. Chromatographic separation was achieved on a Waters Sun Fire C18 column using reversed‐phase chromatography. The MS/MS experiment was performed in positive ion multiple reaction monitoring mode to produce product ions of m/z 240.3 → 184.2 for BUP, 384.2 → 253.1 for QUE, 325.3 → 109.3 for ESC and 227.2 → 181.2 for the internal standard. The method showed good linearity (R2 ≥ 0.997), precision (relative standard deviation ≤7.5%), satisfactory intra‐ and interday accuracy (88.4–113.0%) and acceptable extraction recovery (87.2–115.0%), matrix effect (84.5.5−108.7%) and stability (92.3−103.5%). The method was successfully applied to determine the concentrations of BUP, QUE and ESC in human plasma samples. Copyright © 2014 John Wiley & Sons, Ltd.
Highly Enantioselective Reactions of Cyclohexanone and β,γ‐Unsaturated α‐Keto Ester: The Tuning of Chemo‐selectivities by Secondary and Primary Amine Catalysts
Authors: Wei Jianwei , Guo Wengang , Zhou Xin , Du Xin , Liu Yan , Li Can 
Published: September 2014

AbstractA series of of amphiphilic imidazole based secondary and primary amine catalysts were synthesized and shown to be very effective with an acid cocatalyst for the asymmetric reaction of cyclohexanone to β,γ‐unsaturated α‐keto ester. Interestingly, primary and secondary amine catalysts show different regio‐selectivities in this reaction. Under the catalysis of secondary amine 1, excellent enantioselectivities were observed for the products from direct 3+3 reactions of cyclohexanone with β,γ‐unsaturated α‐keto esters using water as the solvent. Moreover, the same reactants catalyzed by the primary amines 2 lead to the aldol reactions, affording the corresponding products with high diastereoselectivities and up to 97% ee. Theoretical studies on the transition states by using a model in gas phase revealed that steric effect plays an important role on different chemo‐selective induction between the secondary amine 1 and primary amine 2.
Recent Research Developments of Perovskite Solar Cells
Authors: Ma Yingzhuang , Wang Shufeng , Zheng Lingling , Lu Zelin , Zhang Danfei , Bian Zuqiang , Huang Chunhui , Xiao Lixin 
Published: September 2014

AbstractFor the first time in 2009, the inorganic‐organic hybrid perovskite materials were applied in liquid dye‐sensitized solar cells. In 2013, the power conversion efficiency successfully reached 15%, followed by great amount of research papers bursting out. Till August 2014, the highest efficiency is certified to 17.9%, and the reported efficiency is even up to 19.3%. They quickly go beyond dye‐sensitized solar cells and organic solar cells. It is expected the perovskite has its efficiency same to the single‐crystal silicon cells. The "game changer" of solar cells is coming. The perovskite solar cells are cheap and easily to be made, which will benefit both science and industry. This review summarized recent development of both perovskite materials and solar cell devices, not only including new material developments of perovskite compositions, structures, and fabrication methods, but also focusing on device structures, charge transfer mechanism and stability properties of perovskite solar cells. Their perspective is also estimated.
A Highly Enantioselective Mannich‐Type Reaction of Glycine Schiff Base Catalyzed by a Cinchoninium Salt
Authors: Tao Zhonglin , Adele Arafate , Wu Xiang , Gong Liuzhu 
Published: September 2014

AbstractA chiral phase‐transfer catalyst, derived from the combination of cinchona alkaloid backbone and BINOL skeleton, enabled a Mannich reaction of glycine Schiff base with N‐Boc‐imines to generate α,β‐diamino acid derivatives in excellent yields (up to 99%) and with high diastereo‐ and enantioselectivities (up to>20:1 dr, 96% ee).
Extraction and Separation of Rare Earths from Nitrate Medium by Mixtures of p‐Phosphorylated Calixarene and 1‐Phenyl‐3‐methyl‐4‐benzoyl‐pyrazalone‐5
Authors: Lu Youcai , Li Yanling , Bi Yanfeng , Liao Wuping 
Published: September 2014

AbstractThe gadolinium extraction by the mixtures of p‐phosphorylated calixarene and 1‐phenyl‐3‐methyl‐4‐benzoyl‐ pyrazalone‐5 from nitrate medium was studied, which indicated an obvious synergistic effect between these two extractants. The extractants exhibit no interaction with each other before the metal extraction. Gadolinium(III) was extracted by the species of Ln(PMBP)2L2(NO3) instead of Ln(PMBP)3·(HPMBP) or Ln(NO3)3·2L which are extracted by HPMBP or L alone. Thermodynamic functions (ΔG, ΔH, ΔS) were calculated. The extraction of other rare earths was also investigated and compared. Possible single rare earth separation was discussed.
Synthesis and Structure of Azacalix[2]pyrimidine[2]triazines and Their Self‐assembly in the Solid State
Authors: Wang Lixia , Wang Dexian , Wang Meixiang 
Published: September 2014

AbstractA number of azacalix[2]pyrimidine[2]triazines were synthesized in moderate to good yields from both a step‐wise fragment coupling approach and a one‐pot reaction strategy starting from 4,6‐diaminopyrimidines and cyanuric chloride. Nucleophilic aromatic substitution reaction of resulting dichloro‐substituted azacalix[2]pyrimidine[2]triazines with NH4Cl led to the formation of NH2‐bearing azacalix[2]pyrimidine[2]triazine analogs. Azacalix[2]pyrimidine[2]triazines adopted symmetric 1,3‐alternate conformations in solution while twisted 1,3‐alternate conformations were observed in the solid state. In the presence of different additives during the growth of single crystals, azacalix[2]pyrimidine[2]triazines containing amino (‐NH2) groups gave varied self‐assembled structures due to the formation of different intermolecular hydrogen bond motifs.
Nanomolar Detection of AgI Ions in Aqueous Medium by Using Naphthalimide‐Based Imine‐Linked Fluorescent Organic Nanoparticles – Application in Environmental Samples
Authors: Sharma Hemant , Bhardwaj Vimal K. , Singh Narinder 
Published: September 2014

AbstractThe synthesis of fluorescent organic nanoparticles (FONPs) with an imine‐linked 1,8‐naphthalimide‐based dipodal chemosensor for AgI is described. The FONPs were prepared by using a re‐precipitation method, and they were successfully applied for the nanomolar detection of AgI ions in aqueous media. More specifically, the chemosensor was utilized for the selective and ratiometric sensing of AgI in a concentration range 15–65 nM with a 15.5 nM detection limit. The work was extended to monitor the AgI concentration in samples of environmental importance.
Conformational Changes and Phase Behaviour in the Protic Ionic Liquid 1‐Ethylimidazolium Bis(trifluoromethylsulfonyl)imide in the Bulk and Nano‐Confined State
Authors: Martinelli Anna 
Published: September 2014

AbstractWe report a Raman spectroscopic study of conformational changes to the TFSI anion in the protic ionic liquid 1‐ethylimidazolium bis(trifluoromethylsulfonyl)imide, [C2HIm][TFSI], in its bulk and nano‐confined state. We show that the TFSI anion is found as a mixture of cis and trans conformations at room temperature and in the liquid state, whereas this equilibrium shifts towards an increased cis population upon confinement in silica. In addition, the strong Raman signature at ca. 743 cm–1 assigned to TFSI is found at systematically higher frequencies in the confined state. These findings suggest a higher packing efficiency, or density, for the ionic liquid at the silica surface. Moreover, the enthalpy of conformational change is only marginally affected upon confinement (4.32 ± 1.30 vs. 5.27 ± 1.09 kJ mol–1), and the entropy is found to be a few J mol–1 K–1 higher in the confined state. Raman spectra recorded upon heating from very low temperatures show that the phase behaviour of the ionic liquid is also affected by confinement, with crystallization upon cooling being frustrated in favour of an amorphous glassy phase. To summarize, our results indicate that the interaction established in the ionogels between the silica surface and the protic ionic liquid [C2HIm][TFSI] favours local structural disorder, in conceptual agreement with the slightly higher experimentally estimated entropy.
Solution Speciation of the Dinuclear ZrIV‐Substituted Keggin Polyoxometalate [{α‐PW11O39Zr(μ‐OH)(H2O)}2]8– and Its Reactivity towards DNA‐Model Phosphodiester Hydrolysis
Authors: Luong Thi Kim Nga , Absillis Gregory , Shestakova Pavletta , Parac‐Vogt Tatjana N. 
Published: September 2014

AbstractThe solution speciation of the ZrIV‐substituted Keggin polyoxometalate (Et2NH2)8[{α‐PW11O39Zr(μ‐OH)(H2O)}2]·7H2O (ZrK 2:2) was fully determined under different pD, temperature, and concentration conditions. Subsequently, phosphodiester bond hydrolysis of the DNA model substrate bis(4‐nitrophenyl) phosphate (BNPP) promoted by ZrK 2:2 was studied in detail. In the presence of ZrK 2:2, phosphoester bond hydrolysis in BNPP proceeded with a rate constant of kobs = (4.75 ± 0.25) × 10–6 s–1 at pD 6.4 and 60 °C, which represented a 320‐fold rate enhancement relative to the spontaneous hydrolysis of BNPP. The pD dependence of kobs exhibits a bell‐shaped profile, with the fastest rate observed at pD 6.4. An activation energy (Ea) of 60.16 kJ mol–1, enthalpy of activation (ΔH#) of 57.44 kJ mol–1, entropy of activation (ΔS#) of –173.16 J mol–1 K–1, and Gibbs activation energy (ΔG#) of 111.12 kJ mol–1 at 37 °C were calculated. The influence of the concentration of ZrK 2:2 on the reaction rate constant was studied in the concentration range 0.5 to 6.0 mM. The results showed that ZrK 2:2 is able to hydrolyze an excess amount of BNPP, thus demonstrating that ZrK 2:2 acts as a catalyst for phospho(di)ester bond hydrolysis. In addition, the influence of ionic strength and the inhibitor diphenyl phosphate on BNPP hydrolysis were examined.
Transition‐Metal‐Catalyzed Selective Cyclization Strategy to 2‐Substituted Benzofurans and Indoles en Route to the Oxa Analogues of Isocryptolepine
Authors: Indu Satrajit , Subramanian Parthasarathi , Kaliappan Krishna P. 
Published: September 2014

AbstractA selective catalytic route to benzofurans and indoles from similar starting materials has been developed. A two‐step protocol that involves a transition‐metal‐catalyzed domino Sonogashira coupling between 2‐ethynylanilines and 2‐iodophenols followed by selective O‐ and N‐cyclizations afforded 2‐(benzofuran‐2‐yl)anilines and 2‐(indol‐2‐yl)phenols, respectively. The 2‐(benzofuran‐2‐yl)anilines were further utilized in a Lewis acid catalyzed Pictet–Spengler‐type cyclization to prepare the oxa analogues of isocryptolepine.
A Single Nucleotide Polymorphism in Osteonectin 3′ Untranslated Region Regulates Bone Volume and Is Targeted by miR-433
Authors: Dole Neha S , Kapinas Kristina , Kessler Catherine B , Yee Siu-Pok , Adams Douglas J , Pereira Renata C , Delany Anne M 
Published: September 2014

ABSTRACT

Osteonectin/SPARC is one of the most abundant noncollagenous extracellular matrix proteins in bone, regulating collagen fiber assembly and promoting osteoblast differentiation. Osteonectin-null and haploinsufficient mice have low-turnover osteopenia, indicating that osteonectin contributes to normal bone formation. In male idiopathic osteoporosis patients, osteonectin 3′ untranslated region (UTR) single-nucleotide polymorphism (SNP) haplotypes that differed only at SNP1599 (rs1054204) were previously associated with bone mass. Haplotype A (containing SNP1599G) was more frequent in severely affected patients, whereas haplotype B (containing SNP1599C) was more frequent in less affected patients and healthy controls. We hypothesized that SNP1599 contributes to variability in bone mass by modulating osteonectin levels. Osteonectin 3′ UTR reporter constructs demonstrated that haplotype A has a repressive effect on gene expression compared with B. We found that SNP1599G contributed to an miR-433 binding site, and miR-433 inhibitor relieved repression of the haplotype A, but not B, 3′ UTR reporter construct. We tested our hypothesis in vivo, using a knock-in approach to replace the mouse osteonectin 3′ UTR with human haplotype A or B 3′ UTR. Compared with haplotype A mice, bone osteonectin levels were higher in haplotype B mice. B mice displayed higher bone formation rate and gained more trabecular bone with age. When parathyroid hormone was administered intermittently, haplotype B mice gained more cortical bone area than A mice. Cultured marrow stromal cells from B mice deposited more mineralized matrix and had higher osteocalcin mRNA compared with A mice, demonstrating a cell-autonomous effect on differentiation. Altogether, SNP1599 differentially regulates osteonectin expression and contributes to variability in bone mass, by a mechanism that may involve differential targeting by miR-433. This work validates the findings of the previous candidate gene study, and it assigns a physiological function to a common osteonectin allele, providing support for its role in the complex trait of skeletal phenotype. © 2014 American Society for Bone and Mineral Research.
An efficient liquid chromatography–tandem mass spectrometry method for the quantification of borrelidin from Streptomyces rochei (ATCC 10739)
Authors: Magotra Ankita , Nalli Yedukondalu , Kushwaha Manoj , Raina Chand , Gupta Ajai Prakash , Ali Asif , Vishwakarma Ram A , Chaubey Asha 
Published: September 2014

AbstractBACKGROUNDStreptomyces rochei (ATCC 10739) has been reported for the production of a highly biologically active polyketide macrolide, i.e. borrelidin. The main objective of the present study was to develop an efficient fermentation, detection and quantification method for the production of borrelidin.RESULTSHere, we report a rapid, sensitive and precise liquid chromatography–electrospray ionisation–tandem mass spectrometry (LC‐ESI‐MS/MS) method for the quantification and validation of borrelidin from S. rochei in the presence of other possible constituents in the fermentation broth. The method was validated as per guidelines proposed at the International Conference on Harmonization.CONCLUSIONSA chromolith column and a multiple reaction monitoring LC‐ESI‐MS/MS method has been used for the first time for the separation and quantification of the borrelidin from the crude extract obtained from fermented broth of S. rochei. © 2014 Society of Chemical Industry
Prevalence of a Positive Screen for PTSD Among OEF/OIF and OEF/OIF‐Era Veterans in a Large Population‐Based Cohort
Authors: Dursa Erin K. , Reinhard Matthew J. , Barth Shannon K. , Schneiderman Aaron I. 
Published: September 2014

AbstractMultiple studies have reported the prevalence of posttraumatic stress disorder (PTSD) in Operation Enduring Freedom and Operation Iraqi Freedom (OEF/OIF) veterans; however, these studies have been limited to populations who use the Department of Veterans Affairs (VA) for health care, specialty clinic populations, or veterans who deployed. The 3 aims of this study were to report weighted prevalence estimates of a positive screen for PTSD among OEF/OIF and nondeployed veterans, demographic subgroups, and VA health care system users and nonusers. The study analyzed data from the National Health Study for a New Generation of U.S. Veterans, a large population‐based cohort of OEF/OIF and OEF/OIF‐era veterans. The overall weighted prevalence of a positive screen for PTSD in the study population was 13.5%: 15.8% among OEF/OIF veterans and 10.9% in nondeployed veterans. Among OEF/OIF veterans, there was increased risk of a positive screen for PTSD among VA health care users (OR = 2.71), African Americans (OR = 1.61), those who served in the Army (OR = 2.67), and those on active duty (OR = 1.69). The same trend with decreased magnitude was observed in nondeployed veterans. PTSD is a significant public health problem in OEF/OIF‐era veterans, and should not be considered an outcome solely related to deployment.
Development of shape memory polyurethane based on polyethylene glycol and liquefied 4,4′‐diphenylmethane diisocyanate using a bulk method for biomedical applications
Authors: Mo Funian , Zhou Faxing , Chen Shaojun , Yang Haipeng , Ge Zaochuan , Chen Shiguo 
Published: September 2014

AbstractIn this study, a series of shape memory polyurethanes (SMPUs) were synthesized successfully by the bulk polymerization method from liquefied 4,4′‐diphenylmethane diisocyanate (L‐MDI), 1,4‐butanediol (BDO) and polyethylene glycol (PEG). The influence of the hard segment content (HSC) on the structure, morphology, properties and biocompatibility of PEG based SMPUs (PEGSMPUs) was carefully investigated. The results show that a microphase separation structure composed of a semicrystalline soft phase and an amorphous hard phase is formed in the PEG6000/L‐MDI/BDO system. Crystallization of the PEG soft segment is influenced by the hard segments. The PEG semicrystalline soft phase serves as a reversible phase while the L‐MDI−BDO hard segment acts as physical netpoints. Finally, a cyclic tensile test shows that all PEGSMPUs have good shape recovery (e.g. above 80%), whereas good shape fixity can only be achieved when the HSC is less than 35 wt%. The Cell Counting Kit 8 assay also demonstrates that only PEGSMPUs containing less than 40 wt% HSC have low cytotoxicity. It is thus concluded that PEGSMPUs bearing both good shape memory effects and good biocompatibility can be used as shape memory materials for biomedical applications when the HSC is less than 35 wt%. © 2014 Society of Chemical Industry
Immunoreactive proteins of Saccharopolyspora rectivirgula for farmer's lung serodiagnosis
Authors: Barrera Coralie , Millon Laurence , Rognon Bénédicte , Quadroni Manfredo , Roussel Sandrine , Dalphin Jean‐Charles , Court‐Fortune Isabelle , Caillaud Denis , Jouneau Stephane , Fellrath Jean‐Marc , Zaugg Christophe , Reboux Gabriel , Monod Michel 
Published: September 2014

PurposeSaccharopolyspora rectivirgula is the principal cause of farmer's lung disease (FLD). Serodiagnosis is based on immunoprecipitation techniques or enzyme immunoassays with homemade crude antigens and is not standardized. We aimed to produce specific recombinant antigens for the development of a standardized ELISA.Experimental designWe recruited 41 patients and 43 healthy exposed controls from five university hospital pneumology departments in France and Switzerland. S. rectivirgula proteins were extracted, separated by 2D electrophoresis, and subjected to Western blotting, with sera from FLD patients or controls. FLD‐specific proteins were identified by MS and were produced as recombinant antigens. The diagnostic performance of ELISA tests using the recombinant antigens was assessed with all the sera from FLD patients and controls.ResultsWe identified 25 FLD‐specific proteins, some of which play important roles in transport, nutrition, or virulence. We produced 17 of these proteins as recombinant antigens and assessed their suitability for inclusion in the ELISA test. A combination of three of these proteins (SR1FA, SR17, and SR22) proved remarkably effective at discriminating between patients and controls, with a sensitivity of 83% and a specificity of 77%.Conclusions and clinical relevanceThe recombinant antigens produced in this study constitute a major step toward the improvement of diagnostic performance and the standardization of FLD serodiagnosis.