bluuebunny/crossref_metadata_2025 huggingface dataset:
Incorporation of high‐dose 131I‐metaiodobenzylguanidine treatment into killer immunoglobulin‐like receptor/HLA‐ligand mismatched haploidentical stem cell transplantation for children with neuroblastoma who failed tandem autologous stem cell transplantation
Authors: Lee Ji Won , Kang Eun‐Suk , Sung Ki Woong , Yi Eunsang , Lee Soo Hyun , Yoo Keon Hee , Koo Hong Hoe
Published: December 2016

Background

We performed a pilot study (NCT 00793351) to evaluate the effectiveness and feasibility of a strategy incorporating high‐dose 131I‐metaiodobenzylguanidine (HD‐MIBG) treatment into killer immunoglobulin‐like receptor (KIR)/HLA‐ligand mismatched haploidentical stem cell transplantation (haplo‐SCT) in improving the survival of children with neuroblastoma who failed previous tandem autologous SCT.

Procedure

If the patient remained progression free with salvage treatment, HD‐MIBG treatment (18 mCi/kg) was given prior to reduced‐intensity conditioning (cyclophosphamide + fludarabine + antithymocyte globulin). Grafts from KIR/HLA‐ligand mismatched, preferably BX haplotype, haploidentical donors were transplanted to enhance the graft‐versus‐tumor (GVT) effect.

Results

A total of seven patients were enrolled and three donors had a BX haplotype. Toxicities during HD‐MIBG treatment and reduced‐intensity conditioning were mild. Neutrophil recovery and complete or near complete donor chimerism were rapidly achieved. Six patients experienced acute graft‐versus‐host disease (GVHD; grade I in five and grade III in one), and four of six evaluable patients experienced chronic GVHD (two mild and two severe). Four patients died from tumor progression, one died from sepsis without progression, and the other two remained alive in complete response during 34 and 48 months posttransplant. All three patients remained progression free after BX haplotype SCT, whereas the other four experienced progression after AA haplotype SCT.

Conclusions

Our results suggest that the incorporation of HD‐MIBG treatment in haplo‐SCT and the use of BX haplotype donors might improve outcome, but this approach is currently limited by unacceptable GVHD. Further work focused on enhancement of GVT effects in relapsed neuroblastoma should be coupled with efforts to reduce GVHD.
Sporadic melanotic schwannoma with overlapping features of melanocytoma bearing a GNA11 mutation in an adolescent girl
Authors: Tatsi Christina , Bacopoulou Flora , Lyssikatos Charalampos , Belyavskaya Elena , Faucz Fabio R. , Stratakis Constantine A.
Published: December 2016

Melanotic schwannoma (MS) is a soft tissue neoplasm that shares histologic features with melanocytic tumors and schwannomas. A type of MS, called psammomatous MS (PMS), is associated with Carney complex (CNC), which is caused by PRKAR1A mutations. Other pigmented neoplasms, such as uveal melanomas and melanocytomas (MCs), are associated with genetic defects in other genes including GNA11. We report an adolescent female with a large sporadic mesenteric MS with complex histologic findings reminiscent of both PMS and MC. The lesion carried a mutation of the GNA11 gene. We conclude that sporadic MSs may occur rarely in adolescents without CNC; MSs may also be associated with somatic GNA11 mutations.
Acute lymphoblastic leukemia in patients with Down syndrome with a previous history of acute myeloid leukemia
Authors: Tomizawa Daisuke , Endo Akifumi , Kajiwara Michiko , Sakaguchi Hirotoshi , Matsumoto Kimikazu , Kaneda Makoto , Taga Takashi
Published: December 2016

Patients with Down syndrome (DS) are predisposed to acute myeloid leukemia (AML) and acute lymphoblastic leukemia (ALL) in early and later childhood, respectively, but rarely experience both. We herein discuss four patients with DS with ALL and a history of AML who were treated with various chemotherapies, one of whom later received a bone marrow transplantation. Three patients survived and remain in remission. One patient died of fulminant hepatitis during therapy. No common cytogenetic abnormalities in AML and ALL besides constitutional +21 were identified, indicating that the two leukemia types were independent events. However, the underlying pathomechanism of these conditions awaits clarification.
The added value of detailed early anomaly scan in fetuses with increased nuchal translucency
Authors: Zalel Yaron , Zemet Roni , Kivilevitch Zvi
Published: December 2016

Objective

This study aims to assess the utility of a detailed early fetal anatomy scan prior to karyotyping in the management of pregnancies with an increased nuchal translucency (NT).

Methods

The study included fetuses with NT above the 99th centile. These women were offered the option of an early detailed fetal anatomy scan prior to genetic evaluation. The presence or absence of major sonographic findings was analyzed for its predictive value for fetal aneuploidy.

Results

An increased NT >99th centile was detected in 43 fetuses (1.8%). Mean NT was 4.5 mm (range 3.4–9.0), and gestational age at the early fetal anatomy survey was 12.4 weeks (12–13.6). Major sonographic findings were present in 30 fetuses (69.8%); 24 of them underwent karyotyping, and it was abnormal in 14. Among the 13 fetuses without major sonographic findings, 12 had normal karyotype results, and 1 had aneuploidy, yielding a positive predictive value of 58.3% of early fetal anatomy scan for abnormal karyotype results. Multivariate logistic regression analysis showed that the presence of major sonographic findings was as an independent predictor of fetal aneuploidy (adjusted odds ratio 8.15).

Conclusion

A detailed early anatomy scan upon detection of increased NT has an important value in the prediction of fetal aneuploidy. © 2016 John Wiley & Sons, Ltd.
Association of serum PAPP‐A levels in first trimester with small for gestational age and adverse pregnancy outcomes: systematic review and meta‐analysis
Authors: Morris R. Katie , Bilagi Ashwini , Devani Pooja , Kilby Mark D.
Published: December 2016

Objectives

To determine association, and predictive ability, of first trimester maternal serum pregnancy associated plasma protein A (PAPP‐A) with adverse pregnancy outcomes.

Method

Searches of Medline, Embase and CINAHL (inception September 2015) for studies including pregnant women with first trimester PAPP‐A and assessment of pregnancy outcomes. Study characteristics, quality and results extracted. Meta‐analysis of odds ratios (ORs), and likelihood ratios (LRs) and 95% confidence intervals (CI).

Results

Thirty‐two studies including 175 240 pregnancies. PAPP‐A <5th centile had a moderate association with: birth weight <10th centile OR 2.08 (95% CI 1.89–2.29), <5th centile OR 2.83 (95% CI 2.52–3.18); pre‐eclampsia OR 1.94 (95% CI 1.63–2.30), preterm birth <37 weeks OR 2.09 (95% CI 1.87–2.33), and composite adverse outcome OR 3.31 (95% CI 1.80–5.11). The predictive ability was poor: Birth weight <10th centile LR + ve 1.96 (95% CI 1.58–2.43), LR‐ve 0.93 (95% CI 0.89–0.98); birth weight <5th centile LR + ve 2.65 (95% CI 2.35–2.99), LR‐ve 0.85 (95% CI 0.74–0.98); PTB <37 weeks LR + ve 1.84 (95% CI 1.41–2.39), LR‐ve 0.92 (95% CI 0.87–0.98).

Conclusions

First trimester low maternal serum PAPP‐A is associated with adverse pregnancy outcome, but predictive values are poor. Further work should address PAPP‐A as a continuous variable in combination with other prognostic markers as a prediction model. © 2016 John Wiley & Sons, Ltd.
The emotion regulation questionnaire in women with cancer: A psychometric evaluation and an item response theory analysis
Authors: Brandão Tânia , Schulz Marc S. , Gross James J. , Matos Paula Mena
Published: December 2016

Objective

Emotion regulation is thought to play an important role in adaptation to cancer. However, the emotion regulation questionnaire (ERQ), a widely used instrument to assess emotion regulation, has not yet been validated in this context. This study addresses this gap by examining the psychometric properties of the ERQ in a sample of Portuguese women with cancer.

Methods

The ERQ was administered to 204 women with cancer (mean age = 48.89 years, SD = 7.55). Confirmatory factor analysis and item response theory analysis were used to examine psychometric properties of the ERQ.

Results

Confirmatory factor analysis confirmed the 2‐factor solution proposed by the original authors (expressive suppression and cognitive reappraisal). This solution was invariant across age and type of cancer. Item response theory analyses showed that all items were moderately to highly discriminant and that items are better suited for identifying moderate levels of expressive suppression and cognitive reappraisal. Support was found for the internal consistency and test‐retest reliability of the ERQ. The pattern of relationships with emotional control, alexithymia, emotional self‐efficacy, attachment, and quality of life provided evidence of the convergent and concurrent validity for both dimensions of the ERQ.

Conclusion

Overall, the ERQ is a psychometrically sound approach for assessing emotion regulation strategies in the oncological context. Clinical implications are discussed.
Control of phases and morphologies of substoichiometric mixed molybdenum–tungsten oxide nanostructures
Authors: Jung Jinjoo , Kim Do Hyung
Published: December 2016

Substoichiometric mixed molybdenum–tungsten oxide nanostructures (MMTONs) with diverse phases and morphologies were prepared using a solvothermal method to investigate the impact of these structural features. With an increase in the Mo content of mixed Mo and W source materials, mixed phases of W18O49 and MoO2 appear, and the morphology changes from crystalline nanourchins to amorphous nanospheres. Crystalline molybdenum oxides are formed only in the presence of a tungsten precursor that serves as the framework for the creation of the crystalline molybdenum phase.
Hole‐extraction layer dependence of defect formation and operation of planar CH3NH3PbI3 perovskite solar cells
Authors: Nguyen Duc Cuong , Joe Sung‐yoon , Ha Na Young , Park Hui Joon , Park Ji‐Yong , Ahn Y. H. , Lee Soonil
Published: December 2016

Three planar CH3NH3PbI3 (MAPbI3) solar cells having the same structure except a hole‐extraction layer (HEL) showed distinctive difference in operation characteristics. Analysis of frequency‐dependent capacitance and dielectric‐loss spectra of the three MAPbI3 devices showed two types of recombination‐loss channels with different time constants that we attributed respectively to interface and bulk defects. Discrepancy in defect formation among the three devices with a HEL of PEDOT:PSS, NiOx, or Cu‐doped NiOx was not surprising because grain‐size distribution and crystalline quality of MAPbI3 can be affected by surface energy and morphology of underlying HELs. We were able to quantify interface and bulk defects in these MAPbI3solar cells based on systematic and simultaneous simulations of capacitance and dielectric‐loss spectra, and current–voltage characteristics by using the device simulator SCAPS.

magnified image

Defect density reduction is essential for efficient planar solar cells. Defect density in MAPbI3 layers, with respect to which an open‐cell voltage and a fill factor vary, can be investigated by using capacitance–frequency spectra.
True nature of active layers in organic solar cells fabricated by sequential casting of donor and acceptor layers
Authors: Yim Jong Hyuk , Joe Sung‐yoon , Nguyen Duc Cuong , Ryu Shin Young , Ha Na Young , Ahn Y. H. , Park Ji‐yong , Lee Soonil
Published: December 2016

The operation characteristics of nominal bilayer (BL) organic solar cells (OSCs), the active layers (ALs) of which consisted of sequentially casted bottom P3HT donor and top ICBA acceptor layers, resembled those of OSCs with bulk heterojunction (BHJ) ALs. Optical analysis and device simulations showed that such resemblance can be attributed to a similarity in the micromorphology of ALs; as‐deposited BL‐type ALs transformed spontaneously into BHJ‐type ALs. The inclusion of P3HT nanowires (NWs) in the donor layers resulted in different AL micromorphology and consequently a larger power conversion efficiency. Separate assessment of the exciton generation and charge–carrier transport and/or extraction showed that the contribution of P3HT NWs was more prominent in optical effects.

magnified image

Transformation of sequentially casted P3HT and ICBA layers into a bulk heterojunction layer accounts for good agreement between measured and simulated J–V curves.
Numerical study of InGaN tandem solar cells with intermediate bands
Authors: Chen Kuo‐Feng , Hung Chien‐Lun
Published: December 2016

Theoretical investigations of InGaN tandem solar cells with intermediate bands (IBs) have been conducted through calculating the diode equation taking into account the radiative and nonradiative recombination currents. The calculated maximum efﬁciencies of the double‐junction cell with one IB in each subcell are 57.85% and 68.37% under AM1.5G one‐sun and 46000‐sun illuminations, respectively. It has also been observed that the combined device with the top‐cell bandgaps of 2.9–3.4 eV (2.6–3.4 eV for full concentration) may have an opportunity to realize the application of over 50% efficiency. We suggest that the optimized width of the IB layer be designed in the range of 1–6 μm if its absorption coefficient is 104–105 cm–1 in the IB region.
Improving ensemble covariances in hybrid variational data assimilation without increasing ensemble size
Authors: Lorenc Andrew C.
Published: December 2016

Increasing the size of the ensemble used in hybrid‐variational assimilation methods has been shown to be beneficial, but is computationally expensive. This work sets out to see whether similar improvements can be obtained from a smaller ensemble by better estimation of ensemble covariances. Methods for improving these are described and illustrated using a toy model. The optimal settings depend on the ensemble size, the criterion used to measure error and the errors in ensemble generation. A hybrid covariance, filtered by spectral localization using wavebands and scale‐dependent spatial localization, is shown to perform well and robustly.

In the cycled ensemble data‐assimilation scheme used for numerical weather prediction (NWP), another method of increasing the effective ensemble size in covariance estimates is the use of time‐lagged and time‐shifted perturbations. This is demonstrated to be effective in the Met Office's hybrid‐4DEnVar system, both on its own and with waveband and scale‐dependent localization. The best such combination performs nearly as well as an increase in ensemble size from 44 to 200.
An efficient data‐filtering strategy for easy metabolite detection from the direct analysis of a biological fluid using Fourier transform mass spectrometry
Authors: Rathahao‐Paris Estelle , Alves Sandra , Debrauwer Laurent , Cravedi Jean‐Pierre , Paris Alain
Published: December 2016

Rationale

High‐throughput analyses require an overall analytical workflow including not only a robust and high‐speed technical platform, but also dedicated data‐processing tools able to extract the relevant information. This work aimed at evaluating post‐acquisition data‐mining tools for selective extraction of metabolite species from direct introduction high‐resolution mass spectrometry data.

Methods

Investigations were performed on spectral data in which seven metabolites of vinclozolin, a dicarboximide fungicide containing two chloride atoms, were previously manually identified. The spectral data obtained from direct introduction (DI) and high‐resolution mass spectrometry (HRMS) detection were post‐processed by plotting the mass defect profiles and applying various data‐filtering methods based on accurate mass values.

Results

Exploration of mass defect profiles highlighted, in a specific plotting region, the presence of compounds containing common chemical elements and pairs of conjugated and non‐conjugated metabolites resulting from classical metabolic pathways. Additionally, the judicious application of mass defect and/or isotope pattern filters removed many interfering ions from DI‐HRMS data, greatly facilitating the detection of vinclozolin metabolites. Compared with previous results obtained by manual data treatment, three additional metabolites of vinclozolin were detected and putatively annotated.

Conclusions

Tracking simultaneously several specific species could be efficiently performed using data‐mining tools based on accurate mass values. The selectivity of the data extraction was improved when the isotope filter was used for halogenated compounds, facilitating metabolite ion detection even for low‐abundance species. Copyright © 2016 John Wiley & Sons, Ltd.
Performance of induction module cavity ring‐down spectroscopy (IM‐CRDS) for measuring δ18O and δ2H values of soil, stem, and leaf waters
Authors: Johnson J. E. , Hamann L. , Dettman D. L. , Kim‐Hak D. , Leavitt S. W. , Monson R. K. , Papuga S. A.
Published: December 2016

Rationale

Induction module cavity ring‐down spectroscopy (IM‐CRDS) has been proposed as a rapid and cost‐effective alternative to cryogenic vacuum distillation (CVD) and isotope ratio mass spectrometry (IRMS) for the measurement of δ18O and δ2H values in matrix‐bound waters. In the current study, we characterized the performance of IM‐CRDS relative to CVD and IRMS and investigated the mechanisms responsible for differences between the methods.

Methods

We collected a set of 75 soil, stem, and leaf water samples, and measured the δ18O and δ2H values of each sample with four techniques: CVD and IRMS, CVD and CRDS, CVD and IM‐CRDS, and IM‐CRDS alone. We then calculated the isotopic errors for each of the three CRDS methods relative to CVD and IRMS, and analyzed the relationships among these errors and suites of diagnostic spectral parameters that are indicative of organic contamination.

Results

The IM‐CRDS technique accurately assessed the δ18O and δ2H values of pure waters, but exhibited progressively increasing errors for soil waters, stem waters, and leaf waters. For soils, the errors were attributable to subsampling of isotopically heterogeneous source material, whereas for stems and leaves, they were attributable to spectral interference. Unexpectedly, the magnitude of spectral interference was higher for the solid samples analyzed directly via IM‐CRDS than for those originally extracted via CVD and then analyzed by IM‐CRDS.

Conclusions

There are many types of matrix‐bound water samples for which IM‐CRDS measurements include significant errors from spectral interference. As a result, spectral analysis and validation should be incorporated into IM‐CRDS post‐processing procedures. In the future, IM‐CRDS performance could be improved through: (i) identification of the compounds that cause spectral interference, and either (ii) modification of the combustion step to completely oxidize these compounds to CO2, and/or (iii) incorporation of corrections for these compounds into the spectral fitting models used by the CRDS analyzers. Copyright © 2016 John Wiley & Sons, Ltd.
Characterization of crude oil asphaltenes by coupling size‐exclusion chromatography directly to an ultrahigh‐resolution mass spectrometer
Authors: Ghislain Thierry , Molnárné Guricza Lilla , Schrader Wolfgang
Published: December 2016

Rationale

Fossil fuels are one of the most important energy resources until new sustainable materials become available. To optimize the upgrading processes of these materials characterization of the remaining heavy materials is of great importance.

Methods

Asphaltenes are the most difficult fraction of crude oil to process due to the limited number of solvents in which they can be dissolved. Chromatographic separation methods need to consider the difficulties associated with these limitations. Size‐exclusion chromatography (SEC) in combination with Fourier transform Orbitrap mass spectrometry (MS) combines the capabilities of ultrahigh resolution and very high mass accuracy with a separation method that allows using solvents as mobile phase for asphaltene separation.

Results

A chromatographic method was developed that shows the separation of asphaltenes according to their molecular mass. A simplification of the samples was achieved by reducing the number of compounds present in a single spectrum compared to infusion data. Direct detection by mass spectrometry additionally allows a distinction of different isomers present in the complex samples.

Conclusions

Direct coupling of SEC with ultrahigh‐resolution mass spectrometry allows the study of the most difficult to analyze fraction of crude oil, the asphaltene fraction. Separation reduces the complexity of individual spectra and, therefore, also reduces suppression and discrimination effects. The separation of structural isomers which cannot be characterized by MS alone gives an added dimension to the analysis of asphaltenes. Copyright © 2016 John Wiley & Sons, Ltd.
Flood Analysis Supported by Low‐cost Geometric Modelling
Authors: Zazo S. , Rodríguez‐Gonzálvez P. , Molina J.‐L. , Hernández‐López D. , González‐Aguilera D.
Published: December 2016

Today, it is increasingly clear that non‐stationarity hydrological and hydraulic variables and processes are occurring largely because of global warming. Accordingly, extreme hydrological events are becoming more common over time, and their effects are creating greater negative impacts on the environment (fluvial geomorphology and floodplains) and society (flood damage). Given this situation, the implementation of adaptation‐mitigation measures is vital, as well as an increased knowledge of the interaction between water and physical environments. In the binominal water‐terrain, having a reliable digital elevation model (DEM) is essential because of its important influence on fluvial modelling. However, this is frequently a technical‐economic problem. The aim of this paper is first to evaluate the compatibility between hydraulics and geometrics for fluvial applications and second to determine the quality of a novel DEM by robust estimators. This was obtained through the photogrammetric processing of digital aerial images acquired from a low‐cost camera mounted on an alternative aerial platform. Flood modelling and hydraulic parameters were obtained with the assistance of photogrammetric DEM (mesh size: 0.15 m, vertical accuracy: 0.102 ± 0.081 m, point density: ≈40 point/m2). Finally, our other goal is to develop a comparative analysis between light detection and ranging and digital photogrammetry on‐demand. This comparison revealed that flood modelling by photogrammetric DEM was considerably more detailed than that by light detection and ranging‐DEM, mainly because of higher point density and vertical accuracy. Consequently, flood analysis assisted by this novel geometric modelling approach qualifies as a reliable and competitive approach. Copyright © 2016 John Wiley & Sons, Ltd.
Nanomolar Cu2+Detection in Water Based on Disassembly of AIEgen: Applications in Blood Serum, Cell Imaging and Complex Logic Circuits
Authors: Singh Prabhpreet , Singh Harminder , Vanita Vanita , Sharma Rashmi , Bhargava Gaurav , Kumar Subodh
Published: December 2016

Here in, we report self‐assembled aggregates of AIEgen 1, which exhibits excited state intramolecular proton transfer (ESIPT) coupled aggregation induced emission (AIE) with intense green fluorescence (λem=526 nm) in aqueous solution as well as in solid state. AIEgen 1 behaves as disassembly based fluorescent probe for selective and sensitive detection of Cu2+ in drinking water with lowest limit of detection of 0.261 ppb (4.13 nM) (much lower than recommended by EPA). AIEgen 1 finds applications for the detection of Cu2+ in blood serum, environmental (tap, pond and industrial waste water) samples. Probably the interaction of Cu2+ ions at Schiff‐base unit of AIEgen 1 via metal chelation disrupts the self‐assembled aggregates and results in disassembly of the nanorods into smaller spherical nanostructures as also evidenced in DLS, SEM and TEM studies. Incubation of HeLa cells with AIEgen 1 results in fluorescence ‘switch‐on’ showing cell internalization of AIEgen 1 with low cytotoxicity and thus establishes the potential of AIEgen 1 in cell imaging. The reversibility influorescence / absorbance of 1‐Cu2+ complex with EDTA helps in elaboration of various reconfigurable and superposed logic gates such as NOT (at F425, A380), INH (at A430), IMP1 (at A380) and IMP2 (at F526). By observing the output switching in absorbance and fluorescence channels on addition of Cu2+ (In1) and EDTA (In2) as inputs, ‘set‐ reset’ flip flop memory element and complementary IMP/INH logic circuits have been elaborated.
Synthesis and Optoelectronic Properties of Thiophene‐Based Semiconducting Oligomers
Authors: Balan Bijitha , Panicker Jayanthy S. , Nagasawa Shinji , Saeki Akinori , Nair Vijayakumar C.
Published: December 2016

Three new semiconducting oligomers (BT, TT and TT2) made of thiophene based donors, bithiazole weak acceptor and rhodanine based acceptors were designed and synthesized using Suzuki and Stille coupling. Oligomers exhibited excellent absorption in the visible region because of the π‐π* transition as well as intramolecular charge transfer between the donor and acceptor moieties. The packing of oligomers in the film state was studied using 2D grazing incidence X‐ray diffraction (GIXRD) analysis and the percentage of edge‐on orientation was found to be greater compared to face‐on orientation in all three oligomers. HOMO and LUMO energy levels of the oligomers in film state were calculated from ultraviolet photoelectron yield spectroscopy analysis and onset of absorption, respectively. Detailed time‐resolved microwave conductivity experiments proved that the oligomers can act as n‐type materials making these oligomers promising for optoelectronic device applications.
Synthesis, Electronic, Magnetic and Structural Characterization of New Trinuclear Mixed‐Valence CoIII‐CoII‐CoIII Complex.
Authors: Baca‐Solis Elizabeth , Bernès Sylvain , Vazquez‐Lima Hugo , Boulon Marie‐Emmanuelle , Winpenny Richard E. P. , Reyes‐Ortega Yasmi
Published: December 2016

The structural, electronic, magnetic and theoretical study of the complex [Co3(HL)2(μ‐AcO)2(AcO)2], 1, (HL is the dianion obtained by deprotonation of N,N’‐bis(salicylidene)‐2‐hydroxy‐1,3‐propanediamine and AcO is acetate) shows that 1 crystallizes with two independent molecules in the asymmetric unit. Each molecule is a trinuclear complex. Both molecules have similar geometry, and correspond to a spin system based on trapped mixed valences on six‐coordinate metal centres, CoIII(s=0)‐CoII(s=3/2)‐CoIII(s=0). The rigid framework formed by the tetradentate Salen‐type ligands HL and the syn‐syn bridging acetate anions is a characteristic feature observed in other related complexes. However, the here reported compound is the first one in this family having Z’>1. UV‐Vis spectrum shows a broad band in the visible region where d‐d transition for ions CoIII and CoII are. EPR spectra and the electronic energy estimations of the ground state show the presence of two conformers s=3/2. The χMT product at 300 K is 3.24 emu mol−1K per trinuclear unit, this product is expected for CoII where the contribution of orbital angular moment is taken into account (3.38 emu mol−1K for L=3).
Palladium‐Catalyzed Rapid Methoxylation and Deuteriomethoxylation of Bromo–chalcones: Uncovering the Catalytic Activity of the Pd/tBuXPhos Catalyst System
Authors: Reeta  , Rangarajan T. M. , Ayushee  , Singh Rishi Pal , Singh R. P.
Published: December 2016

We report an unprecedented tBuXPhos ligand (L3) supported Pd‐catalyzed rapid methoxylation and deuteriomethoxylation of bromo‐chalcones (5 to 40 min.) with excellent yields. Pd/RockPhos (L2) catalytic system also facilitates the coupling reaction, but the reaction time is fairly longer than Pd/tBuXPhos (L3) catalytic system. The coupling of MeOH/MeOH‐d4 with 4‐bromo‐chalcones is so rapid than that of 3‐bromo‐chalcones, which clearly indicates that the former proceeds through a pure electronic pathway of reductive elimination. These catalyst systems facilitate the coupling of 4‐bromo‐chalcones even with higher alkyl alcohols relatively long reaction time that implies the efficiency and rate of coupling relays on the nucleophilicity of the alcohols. This methodology may be adopted for the 11C‐radiolabeling of organic compounds for PET imaging applications.
Local Effects on Airway Inflammation and Systemic Uptake of 5 nm PEGylated and Citrated Gold Nanoparticles in Asthmatic Mice
Authors: Omlor Albert J. , Le Duc D. , Schlicker Janine , Hannig Matthias , Ewen Raphael , Heck Sebastian , Herr Christian , Kraegeloh Annette , Hein Christina , Kautenburger Ralf , Kickelbick Guido , Bals Robert , Nguyen Juliane , Dinh Q. Thai
Published: December 2016

Nanotechnology is showing promise in many medical applications such as drug delivery and hyperthermia. Nanoparticles administered to the respiratory tract cause local reactions and cross the blood–air barrier, thereby providing a means for easy systemic administration but also a potential source of toxicity. Little is known about how these effects are influenced by preexisting airway diseases such as asthma. Here, BALB/c mice are treated according to the ovalbumin (OVA) asthma protocol to promote allergic airway inflammation. Dispersions of polyethylene‐glycol‐coated (PEGylated) and citrate/tannic‐acid‐coated (citrated) 5 nm gold nanoparticles are applied intranasally to asthma and control groups, and (i) airway resistance and (ii) local tissue effects are measured as primary endpoints. Further, nanoparticle uptake into extrapulmonary organs is quantified by inductively coupled plasma mass spectrometry. The asthmatic precondition increases nanoparticle uptake. Moreover, systemic uptake is higher for PEGylated gold nanoparticles compared to citrated nanoparticles. Nanoparticles inhibit both inflammatory infiltrates and airway hyperreactivity, especially citrated gold nanoparticles. Although the antiinflammatory effects of gold nanoparticles might be of therapeutic benefit, systemic uptake and consequent adverse effects must be considered when designing and testing nanoparticle‐based asthma therapies.
Sequential Introduction of Cations Deriving Large‐Grain CsxFA1−xPbI3 Thin Film for Planar Hybrid Solar Cells: Insight into Phase‐Segregation and Thermal‐Healing Behavior
Authors: Huang Jiahao , Xu Pan , Liu Jian , You Xiao‐Zeng
Published: December 2016

Composition engineering of perovskite materials has been demonstrated to be important for high‐performance solar cells. Recently, the energy favorable hybridization of formamidinium (FA) and cesium (Cs) in three dimension lead halide perovskites has been attracting increasing attention due to its potential benefit on durability. Herein, we reported a simple and effective method to produce phase‐pure CsxFA1‐xPbI3 thin film via sequential introduction of cations, in which the FA cation was introduced by interdiffusion annealing in the presence of N‐methylimidazole (NMI). NMI was employed as an additive to slow down the crystallization and thus drive the formation of CsxFA1‐xPbI3 with micrometer grain size, which probably facilitate the charge dissociation and transportation in photovoltaic devices. More importantly, composition dependent phase‐segregation has been revealed and investigated for the first time during the phase‐pure mixed‐cation perovskites CsxFA1‐xPbI3. The present findings demonstrated that suppressing phase‐segregation of mixed‐cation perovskites by meticulous composition engineering is significant for further development of efficient photovoltaics. It also suggested that phase‐pure Cs0.15FA0.85PbI3 may be a promising candidate with superior phase‐durability, which performed an efficiency over 16% in planar perovskite solar cells.
Computational models of the neural control of breathing
Authors: Molkov Yaroslav I. , Rubin Jonathan E. , Rybak Ilya A. , Smith Jeffrey C.
Published: December 2016

The ongoing process of breathing underlies the gas exchange essential for mammalian life. Each respiratory cycle ensues from the activity of rhythmic neural circuits in the brainstem, shaped by various modulatory signals, including mechanoreceptor feedback sensitive to lung inflation and chemoreceptor feedback dependent on gas composition in blood and tissues. This paper reviews a variety of computational models designed to reproduce experimental findings related to the neural control of breathing and generate predictions for future experimental testing. The review starts from the description of the core respiratory network in the brainstem, representing the central pattern generator (CPG) responsible for producing rhythmic respiratory activity, and progresses to encompass additional complexities needed to simulate different metabolic challenges, closed‐loop feedback control including the lungs, and interactions between the respiratory and autonomic nervous systems. The integrated models considered in this review share a common framework including a distributedCPGcore network responsible for generating the baseline three‐phase pattern of rhythmic neural activity underlying normal breathing.WIREs Syst Biol Med2017, 9:e1371. doi: 10.1002/wsbm.1371

This article is categorized under:

Analytical and Computational Methods > Computational Methods

Physiology > Mammalian Physiology in Health and Disease
Optimization of laser illumination configuration for directly driven inertial confinement fusion
Authors: Murakami Masakatsu , Nishi Daiki
Published: December 2016

Optimum laser configurations are presented to achieve high illumination uniformity with directly driven inertial confinement fusion targets. Assuming axisymmetric absorption pattern of individual laser beams, theoretical models are reviewed in terms of the number of laser beams, system imperfection, and laser beam patterns. Utilizing a self-organizing system of charged particles on a sphere, a simple numerical model is provided to give an optimal configuration for an arbitrary number of laser beams. As a result, such new configurations as “M48” and “M60” are found to show substantially higher illumination uniformity than any other existing direct drive systems. A new polar direct-drive scheme is proposed with the laser axes keeping off the target center, which can be applied to laser configurations designed for indirectly driven inertial fusion.
Detection of nociceptive-related metabolic activity in the spinal cord of low back pain patients using 18F-FDG PET/CT
Authors: Zhou Xiaoliang , Cipriano Peter , Kim Brian , Dhatt Harpreet , Rosenberg Jarrett , Mittra Erik , Do Bao , Graves Edward , Biswal Sandip
Published: December 2016

Background

Over the past couple of decades, a number of centers in the brain have been identified as important sites of nociceptive processing and are collectively known as the ‘pain matrix.’ Imaging tools such as functional magnetic resonance imaging (MRI) and 18F-fluorodeoxyglucose (18F-FDG) positron emission tomography (PET) have played roles in defining these pain-relevant, physiologically active brain regions. Similarly, certain segments of the spinal cord are likely more metabolically active in the setting of pain conditions, the location of which is dependent upon location of symptoms. However, little is known about the physiologic changes in the spinal cord in the context of pain. This study aimed to determine whether uptake of 18F-FDG in the spinal cord on positron emission tomography/computed tomography (PET/CT) of patients with low back pain (LBP) differs from that of patients without LBP.

Methods

We conducted a retrospective review of 18F-FDG PET/CT scans of 26 patients with non-central nervous system cancers, 13 of whom had reported LBP and 13 of whom were free of LBP (controls). No patients had spinal stenosis or significant 18F-FDG contribution of degenerative changes of the spine into the spinal canal. Circular regions of interests were drawn within the spinal canal on transaxial images, excluding bony or discal elements of the spine, and the maximum standardized uptake value (SUVmax) of every slice from spinal nerves C1 to S1 was obtained. SUVmax were normalized by subtracting the SUVmax of spinal nerve L5, as minimal neural tissue is present at this level. Normalized SUVmax of LBP patients were compared to those of LBP-free patients at each vertebral level.

Results

We found the normalized SUVmax of patients with LBP to be significantly greater than those of control patients when jointly tested at spinal nerves of T7, T8, T9 and T10 (p < 0.001). No significant difference was found between the two groups at other levels of the spinal cord. Within the two groups, normalized SUVmax generally decreased cephalocaudally.

Conclusions

Patients with LBP show increased uptake of 18F-FDG in the caudal aspect of the thoracic spinal cord, compared to patients without LBP.

Implications

This paper demonstrates the potential of 18F-FDG PET/CT as a biomarker of increased metabolic activity in the spinal cord related to LBP. As such, it could potentially aid in the treatment of LBP by localizing physiologically active spinal cord regions and guiding minimally invasive delivery of analgesics or stimulators to relevant levels of the spinal cord.
A conceptual model to select project contractors for environmental management system in photovoltaic energy companies
Authors: Liu Cheng Kun , Pang Wenbing , Chen Hsing Hung , Lan Yong
Published: December 2016

Firms in the power industry are currently facing challenges to maintain competitiveness while maintaining minimal environmental impacts. Responding to the above challenges, environmental management systems (EMSs) are becoming more popular within organizational policies, programs, and operating agendas. Especially in the knowledge-based photovoltaic energy industry, the learning efforts of EMSs can effectively improve technological development, managing efficiency, and firm performance at the same time. However, with rapidly changing technologies along with increasingly complicated environments, how to select a suitable project contractor for EMS has become an important issue that has never been discussed comprehensively. Through the proposed methodology, practitioners can fully understand the expected performance of each EMS contractor under various aspects, and the most appropriate EMS contractor with the best synthesized performance can be selected under the complex and dynamic environment. The methodology shall enable firms to select the most suitable EMS project contractors.
Influence of surface reconstruction on dopant incorporation and transport properties of GaAs(Bi) alloys
Authors: Field R. L. , Occena J. , Jen T. , Del Gaudio D. , Yarlagadda B. , Kurdak C. , Goldman R. S.
Published: December 2016

We report on the influence of surface reconstruction on silicon dopant incorporation and transport properties during molecular-beam epitaxy of GaAs(Bi) alloys. GaAs(Bi) growth with an (n × 3) reconstruction leads to n-type conductivity, while growth with a (2 × 1) reconstruction leads to p-type conductivity. We hypothesize that the presence or absence of surface arsenic dimers prevents or enables dopant incorporation into arsenic lattice sites. We consider the influence of bismuth anions on arsenic-dimer mediated dopant incorporation and the resulting electronic transport properties, demonstrating the applicability of this mechanism to mixed anion semiconductor alloys.
Glycerol in micellar confinement with tunable rigidity
Authors: Lannert Michael , Müller Allyn , Gouirand Emmanuel , Talluto Vincenzo , Rosenstihl Markus , Walther Thomas , Stühn Bernd , Blochowicz Thomas , Vogel Michael
Published: December 2016

We investigate the glassy dynamics of glycerol in the confinement of a microemulsion system, which is stable on cooling down to the glass transition of its components. By changing the composition, we vary the viscosity of the matrix, while keeping the confining geometry intact, as is demonstrated by small angle X-ray scattering. By means of 2H NMR, differential scanning calorimetry, and triplet solvation dynamics we, thus, probe the dynamics of glycerol in confinements of varying rigidity. 2H NMR results show that, at higher temperatures, the dynamics of confined glycerol is unchanged compared to bulk behavior, while the reorientation of glycerol molecules becomes significantly faster than in the bulk in the deeply supercooled regime. However, comparison of different 2H NMR findings with data from calorimetry and solvation dynamics reveals that this acceleration is not due to the changed structural relaxation of glycerol, but rather due to the rotational motion of essentially rigid glycerol droplets or of aggregates of such droplets in a more fluid matrix. Thus, independent of the matrix mobility, the glycerol dynamics remains unchanged except for the smallest droplets, where an increase of Tg and, thus, a slowdown of the structural relaxation is observed even in a fluid matrix.
Lattice thermal expansion and anisotropic displacements in 𝜶-sulfur from diffraction experiments and first-principles theory
Authors: George Janine , Deringer Volker L. , Wang Ai , Müller Paul , Englert Ulli , Dronskowski Richard
Published: December 2016

Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to quantify the thermal motion of atoms in crystals. ADPs are commonly derived from diffraction experiments, but recent developments have also enabled their first-principles prediction using periodic density-functional theory (DFT). Here, we combine experiments and dispersion-corrected DFT to quantify lattice thermal expansion and ADPs in crystalline α-sulfur (S8), a prototypical elemental solid that is controlled by the interplay of covalent and van der Waals interactions. We begin by reporting on single-crystal and powder X-ray diffraction measurements that provide new and improved reference data from 10 K up to room temperature. We then use several popular dispersion-corrected DFT methods to predict vibrational and thermal properties of α-sulfur, including the anisotropic lattice thermal expansion. Hereafter, ADPs are derived in the commonly used harmonic approximation (in the computed zero-Kelvin structure) and also in the quasi-harmonic approximation (QHA) which takes the predicted lattice thermal expansion into account. At the PPBE+D3(BJ) level, the QHA leads to excellent agreement with experiments. Finally, more general implications of this study for theory and experiment are discussed.
Development of a piecewise linear omnidirectional 3D image registration method
Authors: Bae Hyunsoo , Kang Wonjin , Lee SukGyu , Kim Youngwoo
Published: December 2016

This paper proposes a new piecewise linear omnidirectional image registration method. The proposed method segments an image captured by multiple cameras into 2D segments defined by feature points of the image and then stitches each segment geometrically by considering the inclination of the segment in the 3D space. Depending on the intended use of image registration, the proposed method can be used to improve image registration accuracy or reduce the computation time in image registration because the trade-off between the computation time and image registration accuracy can be controlled for. In general, nonlinear image registration methods have been used in 3D omnidirectional image registration processes to reduce image distortion by camera lenses. The proposed method depends on a linear transformation process for omnidirectional image registration, and therefore it can enhance the effectiveness of the geometry recognition process, increase image registration accuracy by increasing the number of cameras or feature points of each image, increase the image registration speed by reducing the number of cameras or feature points of each image, and provide simultaneous information on shapes and colors of captured objects.
Broadband and three-dimensional vibration energy harvesting by a non-linear magnetoelectric generator
Authors: Lin Zhiming , Chen Jun , Li Xiaoshi , Li Jun , Liu Jun , Awais Qasim , Yang Jin
Published: December 2016

Vibration, widely existing in an ambient environment with a variety of forms and wide-range of scales, recently becomes an attractive target for energy harvesting. However, its time-varying directions and frequencies render a lack of effective energy technology to scavenge it. Here, we report a rationally designed nonlinear magnetoelectric generator for broadband and multi-directional vibration energy harvesting. By using a stabilized three-dimensional (3D) magnetic interaction and spring force, the device working bandwidth was largely broadened, which was demonstrated both experimentally and theoretically. The multidirectional vibration energy harvesting was enabled by three identical suspended springs with equal intersection angles, which are all connected to a cylindrical magnet. Numerical simulations and experimental results show that the nonlinear harvester can sustain large-amplitude oscillations over a wide frequency range, and it can generate power efficiently in an arbitrary direction. Moreover, the experimental data suggest that the proposed nonlinear energy harvester has the potential to scavenge vibrational energy over a broad range of ambient frequencies in 3D space.
A new potential energy surface of LiHCl system and dynamic studies for the Li(2S) + HCl(X1Σ+) → LiCl(X1Σ+) + H(2S) reaction
Authors: He Di , Yuan Jiuchuang , Li Huixing , Chen Maodu
Published: December 2016

A new global potential energy surface (PES) is constructed for the ground state of LiHCl system based on high-quality ab initio energy points calculated using multi-reference configuration interaction calculations with the Davidson correction. The AVQZ and WCVQZ basis sets are employed for H and Li atoms, respectively. To compensate the relativistic effects of heavy element, the AWCVQZ-DK basis set is employed for Cl atom. The neural network method is used for fitting the PES, and the root mean square error is small (1.36 × 10−2 eV). The spectroscopic constants of the diatoms obtained from the new PES agree well with experimental data. The geometric characteristics of the transition state and the complex are examined and compared with the previous theoretical values. To study the reaction dynamics of the Li(2S) + HCl(X1Σ+) → LiCl(X1Σ+) + H(2S) reaction, quantum reactive scattering dynamics calculations using collection reactant-coordinate-based wave packet method are conducted based on the new PES. The results of the reaction probabilities indicate that a small barrier exists along the reaction path as observed from the PES. The integral cross section curves reveal that the product molecule LiCl is easily excited. In addition, the reaction is dominated by forward scattering, and similar pattern is observed from Becker’s experiment.
Method for monitoring GaAs photocathode heat cleaning temperature
Authors: Clayburn N. B. , Trantham K. W. , Dunn M. , Gay T. J.
Published: December 2016

Before a GaAs photocathode can be activated to achieve a negative electron affinity condition, the GaAs crystal must be cleaned. This is most commonly done by ohmic, radiative, or electron bombardment heating. We report a new technique to monitor the temperature of heated GaAs photocathodes by observation with a camera. The method is robust and yields the same temperatures for different GaAs samples heated using different methods in different mounting configurations.