bluuebunny/crossref_metadata_2025_split huggingface dataset:
Comparison of spectroscopy technologies for improved monitoring of cell culture processes in miniature bioreactors
Authors: Rowland‐Jones Ruth C. , van den Berg Frans , Racher Andrew J. , Martin Elaine B. , Jaques Colin 
Published: March 2017

Cell culture process development requires the screening of large numbers of cell lines and process conditions. The development of miniature bioreactor systems has increased the throughput of such studies; however, there are limitations with their use. One important constraint is the limited number of offline samples that can be taken compared to those taken for monitoring cultures in large‐scale bioreactors. The small volume of miniature bioreactor cultures (15 mL) is incompatible with the large sample volume (600 µL) required for bioanalysers routinely used. Spectroscopy technologies may be used to resolve this limitation. The purpose of this study was to compare the use of NIR, Raman, and 2D‐fluorescence to measure multiple analytes simultaneously in volumes suitable for daily monitoring of a miniature bioreactor system. A novel design‐of‐experiment approach is described that utilizes previously analyzed cell culture supernatant to assess metabolite concentrations under various conditions while providing optimal coverage of the desired design space. Multivariate data analysis techniques were used to develop predictive models. Model performance was compared to determine which technology is more suitable for this application. 2D‐fluorescence could more accurately measure ammonium concentration (RMSECV 0.031 g L−1) than Raman and NIR. Raman spectroscopy, however, was more robust at measuring lactate and glucose concentrations (RMSECV 1.11 and 0.92 g L−1, respectively) than the other two techniques. The findings suggest that Raman spectroscopy is more suited for this application than NIR and 2D‐fluorescence. The implementation of Raman spectroscopy increases at‐line measuring capabilities, enabling daily monitoring of key cell culture components within miniature bioreactor cultures. © 2017 American Institute of Chemical Engineers Biotechnol. Prog., 33:337–346, 2017
Small‐cell lung carcinoma and acute onset of antiglial nuclear antibody‐positive limbic encephalitis
Authors: Chan Melvin , Rangaswamy Rajesh , Peng Yen‐Yi 
Published: March 2017

Key Clinical MessageLimbic encephalitis (LE) can present as a nonspecific manifestation preceding neoplastic disease. Having high clinical suspicion and using newer onconeural antibodies, like antiglial nuclear antibody (AGNA), can lead to an earlier diagnosis. We report a patient with AGNA‐positive LE who is later diagnosed and treated for small‐cell lung carcinoma.
TNU‐9 Zeolite: Aluminum Distribution and Extra‐Framework Sites of Divalent Cations
Authors: Karcz Robert , Dedecek Jiri , Supronowicz Barbara , Thomas Haunani M. , Klein Petr , Tabor Edyta , Sazama Petr , Pashkova Veronika , Sklenak Stepan 
Published: March 2017

AbstractThe TNU‐9 zeolite (TUN framework) is one of the most complex zeolites known. It represents a highly promising matrix for both acid and redox catalytic reactions. We present here a newly developed approach involving the use of 29Si and 27Al (3Q) MAS NMR spectroscopy, CoII as probes monitored by UV/Vis and FTIR spectroscopy, and extensive periodic DFT calculations, including molecular dynamics, to investigating the aluminum distribution in the TUN framework and the location of aluminum pairs and divalent cations in extra‐framework cationic positions. Our study reveals that 40 and 60 % of aluminum atoms in the TNU‐9 zeolite are isolated single aluminum atoms and aluminum pairs, respectively. The aluminum pairs are present in two types of six‐membered rings forming the corresponding α and β (15 and 85 %, respectively, of aluminum pairs) sites of bare divalent cations. The α site is located on the TUN straight channel wall and it connects two channel intersections. The suggested near‐planar β site is present at the channel intersection.
Achieving MnO2 Nanosheets through Surface Redox Reaction on Nickel Nanochains for Catalysis and Energy Storage
Authors: Zhang Guodong , Liu Xianchun , Wang Yuanhong , Liu Chengzhan , Xing Shuangxi 
Published: March 2017

AbstractThe redox reaction between KMnO4 and Ni was carried out on a chain‐like Ni surface under hydrothermal conditions and γ‐MnO2 nanosheets were produced through this facile route. The original Ni nanochains, as cores, dominated the final morphology of the composites with MnO2 nanosheets loaded on their surface. The uniform assemblies of MnO2, with large amounts of exposed sites, allowed them to be good candidates for application in various fields. The reduction of 4‐nitrophenol by NaBH4 was selected as model reaction to test the catalytic activity of the samples and the samples could also be made into electrodes for supercapacitor measurement. Both the results revealed the advantages of the γ‐MnO2 assembled on the Ni chain surfaces. Furthermore, the magnetic cores facilitated the recycling of the sample and increased the stability upon charge–discharge cycles.
Ligand‐Supported E3 Clusters (E=Si–Sn)
Authors: Pan Sudip , Saha Ranajit , Osorio Edison , Chattaraj Pratim K. , Frenking Gernot , Merino Gabriel 
Published: March 2017

AbstractThe interaction among E3 (E=Si, Ge, Sn) clusters and different ligands (L) encompassing five carbon‐based donors (cyclic (alkyl)(amino)carbene (cAAC), N‐heterocyclic carbene (NHC), saturated NHC (SNHC), mesoionic carbenes (MIC1, and MIC2)), two nitrogen‐based donors (trimethylamine and pyridine), and two phosphorous‐based donors (phosphinine and trimethylphosphine) in E3(L)3 complexes is explored through DFT computations. Although all carbenes form very strong bonds with E3 clusters, cAAC makes the strongest bond with Si3 and Ge3 clusters, and MIC1 with the Sn3 cluster. Nevertheless, other ligand‐bound complexes are also viable at room temperature. This finding indicates that experimentalists may make use of them to synthesize the desired clusters based on precursor availability. The nature of the interaction in E−L bonds is analyzed through natural bond orbital analysis; energy decomposition analysis, in combination with the natural orbital for chemical valence; and adaptive natural density partitioning analysis. The L→E σ‐donation and L←E π‐back‐donation play important roles in making contacts between L and E3 clusters favorable; where the former is significantly more dominant over the latter.
Mononuclear or Dinuclear? Mechanistic Study of the Zinc‐Catalyzed Oxidative Coupling of Aldehydes and Acetylenes
Authors: Yue Xiaoyu , Qi Xiaotian , Bai Ruopeng , Lei Aiwen , Lan Yu 
Published: March 2017

AbstractAlthough zinc catalysis is widely used in organic synthesis, very few studies on the dinuclear zinc mechanism have been reported. Here, a dinuclear zinc pathway is proposed for the Zn(OTf)2‐catalyzed oxidative coupling of aldehydes with terminal alkynes. DFT calculations revealed that the deprotonation of the terminal alkyne would preferentially lead to the formation of a dinuclear zinc intermediate. The nucleophilic addition of this intermediate to an aldehyde, followed by an Oppenauer‐type oxidation was investigated theoretically according to the mono‐ and dinuclear pathways. The formation of a dinuclear zinc intermediate from a mononuclear alkynyl zinc complex was exergonic, favoring the dinuclear zinc pathway. The subsequent protonation and regeneration of the active dinuclear catalyst were also evaluated by DFT calculations. The oxidizabilities of various aldehydes and ketones were evaluated to determine the best oxidant for this step. Trifluoroacetaldehyde was predicted to be a better oxidant for this reaction because its calculated energy barrier for the Oppenauer‐type oxidation step was much lower than that of the other carbonyl complexes.
Unusually Stable Picoloyl‐Protected Trimethylsilyl Glycosides for Nonsymmetrical 1,1′‐Glycosylation and Synthesis of 1,1′‐Disaccharides with Diverse Configurations
Authors: Lu Yen‐Chu Luke , Ghosh Bhaswati , Mong Kwok‐Kong Tony 
Published: March 2017

AbstractNonsymmetrical 1,1′‐disaccharides and related derivatives constitute structural components in various glycolipids and natural products. Some of these compounds have been shown to exhibit appealing biological properties. We report a direct yet stereoselective 1,1′‐glycosylation strategy for the synthesis of nonsymmetrical 1,1′‐disaccharides with diverse configurations and sugar components. The strategy is based on the joined forces of a new class of configurationally stable glycoside acceptors and stereodirecting thioglycoside donors. The new glycoside acceptors feature a picoloyl (Pico) protecting group at the remote C4/C3 position that confers unusual stability on TMS glycosides under acidic conditions.
Chalcone‐Benzotriazole Conjugates as New Potential Antimicrobial Agents: Design, Synthesis, Biological Evaluation and Synergism with Clinical Drugs
Authors: Liu Hanbo , Gopala Lavanya , Avula Srinivasa Rao , Jeyakkumar Ponmani , Peng Xinmei , Zhou Chenghe , Geng Rongxia 
Published: March 2017

AbstractA series of chalcone‐benzotriazole conjugates as new potential antimicrobial agents were synthesized and characterized by 1H NMR, 13C NMR, IR and HRMS spectra. Antimicrobial assay manifested that some target compounds gave moderate to good antibacterial and antifungal activities. The N‐1 derived benzotriazole 5e and N‐2 derived benzotriazole 6a exhibited valuable inhibitory efficacy against some tested strains. Especially, derivative 6a gave superior antifungal efficacies against C. utilis, S. cerevisiae and A. flavus (MIC=0.01, 0.02, 0.02 µmol/mL, respectively) to Fluconazole. The drug combination of compound 5e or 6a with antibacterial Chloromycin, Norfloxacin and antifungal Fluconazole respectively showed stronger antimicrobial efficiency with less dosage and broader antimicrobial spectrum than their separated use alone. The preliminary interaction with calf thymus DNA revealed that compound 6a could intercalate into DNA to form 6a‐DNA supramolecular complex which might be a factor to exert its powerful bioactivity. Molecular docking study indicated strong binding of compound 6a with DNA gyrase. The structural parameters such as molecular orbital energy and molecular electrostatic potential of compound 6a were also investigated, which provided better understanding for its good antimicrobial activity.
Posttreatment trajectories of physical activity in breast cancer survivors
Authors: Lucas Alexander R. , Levine Beverly J. , Avis Nancy E. 
Published: March 2017

BACKGROUNDBreast cancer survivors face a risk of disease recurrence and a higher risk of developing comorbidities such as cardiovascular disease when compared with the general population. Physical activity (PA) has been shown to reduce such risks. The current analyses sought to identify: 1) unique patterns of PA among breast cancer survivors; and 2) characteristics associated with the level of PA.METHODSA total of 548 women reported PA and sociodemographic, health‐related, and psychosocial factors at 3 time points, 6 months apart, after primary treatment of breast cancer. Cancer‐related factors were obtained from chart reviews. Finite mixture modeling was used to examine trajectory groups of moderate‐intensity to vigorous‐intensity PA (MVPA) in the early posttreatment period. The authors then examined the characteristics associated with trajectory group membership.RESULTSThree groups with distinct, stable patterns of PA were identified: the low MVPA (42.5% of patients), medium MVPA (45.5% of patients), and high MVPA (12.0% of patients) groups. In a multivariable setting, compared with more active breast cancer survivors, the least active group was found to have a higher body mass index, were less likely to report alcohol consumption, were more likely to smoke cigarettes, and had worse physical functioning and vitality scores. Cancer treatment‐related factors did not significantly predict group membership.CONCLUSIONSA large percentage of breast cancer survivors remain physically inactive after treatment, suggesting the need for interventions to reduce morbidity and mortality in this population. Cancer 2017;123:2773‐80. © 2017 American Cancer Society.
Improved risk stratification for patients with high‐grade urothelial carcinoma following application of the Paris System for Reporting Urinary Cytology
Authors: Cowan Morgan L. , Rosenthal Dorothy L. , VandenBussche Christopher J. 
Published: March 2017

BACKGROUNDThe Paris System for Reporting Urinary Cytology (TPS) requires 4 cytomorphologic criteria for a definitive diagnosis of high‐grade urothelial carcinoma (HGUC) in urinary tract cytology (UTC) specimens: an elevated nuclear‐to‐cytoplasmic (N/C) ratio (at or above 0.7), markedly atypical nuclear borders, moderate to severe hyperchromasia, and coarse chromatin. However, malignant UTC specimens often contain degenerative changes, and this limits the number of malignant cells meeting all 4 TPS cytomorphologic criteria.METHODSOne hundred twelve UTC specimens from patients with a subsequent diagnosis of HGUC were reviewed and reclassified according to TPS criteria. The presence of TPS cytomorphologic criteria for HGUC in each specimen was recorded, as was the proportion of atypical cells meeting all 4 criteria.RESULTSThe number of specimens definitively diagnosed as HGUC did not significantly change upon reclassification. However, approximately 40% of indeterminate specimens (21 of 51) were reclassified into a higher risk category. The most restrictive cytomorphologic criterion was an N/C ratio of 0.7 or higher (seen in 78% of specimens), and approximately half of specimens containing all 4 cytomorphologic criteria did not meet TPS's numerical criterion for HGUC (at least 5 malignant cells). In the majority of specimens qualifying for HGUC by TPS standards, only a small fraction of atypical cells (10%‐20%) met all the criteria.CONCLUSIONSWhen applied to malignant UTC specimens, TPS criteria improved specimen risk stratification by upgrading approximately 40% of indeterminate specimens into higher risk categories while not significantly changing the frequency of HGUC diagnoses. Cancer Cytopathol 2017;125:427–34. © 2017 American Cancer Society.
Alterations in expression of Cat‐315 epitope of perineuronal nets during normal ageing, and its modulation by an open‐channel NMDA receptor blocker, memantine
Authors: Yamada Jun , Ohgomori Tomohiro , Jinno Shozo 
Published: March 2017

AbstractThe perineuronal net (PNN), a specialized aggregate of the extracellular matrix, is involved in neuroprotection against oxidative stress, which is now recognized as a major contributor to age‐related decline in brain functions. In this study, we investigated the age‐related molecular changes of PNNs using monoclonal antibody Cat‐315, which recognizes human natural killer‐1 (HNK‐1) glycan on aggrecan‐based PNNs. Western blot analysis showed that the expression levels of Cat‐315 epitope in the hippocampus were higher in middle‐aged (MA, 12‐month‐old) mice than in young adult (YA, 2‐month‐old) mice. Although there were no differences in the expression levels of Cat‐315 epitope between old age (OA, 20‐month‐old) and MA mice, Cat‐315 immunoreactivity was also detected in astrocytes of OA mice. To focus on Cat‐315 epitope in PNNs, we used YA and MA mice in the following experiments. Optical disector analysis showed that there were no differences in the numbers of Cat‐315‐positive (Cat‐315+) PNNs between YA and MA mice. Fluorescence intensity analysis indicated that Cat‐315 immunoreactivity in PNNs increased with age in the dorsal hippocampus, which is mainly involved in cognitive functions. Administration of an open‐channel blocker of NMDA receptor, memantine, reduced the expression levels of Cat‐315 epitope in the hippocampus. Furthermore, the numbers of glutamatergic and GABAergic terminals colocalized with Cat‐315 epitope around parvalbumin‐positive neurons were decreased by memantine. These findings provide novel insight into the involvement of PNNs in normal brain ageing, and suggest that memantine may counteract the age‐related alterations in expression levels of Cat‐315 epitope via regulation of its subcellular localization.
Extracting Crystal Chemistry from Amorphous Carbon Structures
Authors: Deringer Volker L. , Csányi Gábor , Proserpio Davide M. 
Published: March 2017

AbstractCarbon allotropes have been explored intensively by ab initio crystal structure prediction, but such methods are limited by the large computational cost of the underlying density functional theory (DFT). Here we show that a novel class of machine‐learning‐based interatomic potentials can be used for random structure searching and readily predicts several hitherto unknown carbon allotropes. Remarkably, our model draws structural information from liquid and amorphous carbon exclusively, and so does not have any prior knowledge of crystalline phases: it therefore demonstrates true transferability, which is a crucial prerequisite for applications in chemistry. The method is orders of magnitude faster than DFT and can, in principle, be coupled with any algorithm for structure prediction. Machine‐learning models therefore seem promising to enable large‐scale structure searches in the future.
Nitrogen Fixation by Gliding Arc Plasma: Better Insight by Chemical Kinetics Modelling
Authors: Wang Weizong , Patil Bhaskar , Heijkers Stjin , Hessel Volker , Bogaerts Annemie 
Published: March 2017

AbstractThe conversion of atmospheric nitrogen into valuable compounds, that is, so‐called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed‐power gliding‐arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO2 yields and the corresponding energy efficiency for NOx formation for different N2/O2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NOx. The results indicate that vibrational excitation of N2 in the gliding arc contributes significantly to activating the N2 molecules, and leads to an energy efficient way of NOx production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NOx formation by gliding arc technology. Although the energy efficiency of the gliding‐arc‐based nitrogen fixation process at the present stage is not comparable to the world‐scale Haber–Bosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting‐edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which low‐temperature plasma technology might play an important role.
Acidic Zeolite L as a Highly Efficient Catalyst for Dehydration of Fructose to 5‐Hydroxymethylfurfural in Ionic Liquid
Authors: Ma Zhongsen , Hu Hualei , Sun Zhongqiang , Fang Wenting , Zhang Jian , Yang Longfei , Zhang Yajie , Wang Lei 
Published: March 2017

AbstractZeolite L was synthesized by the hydrothermal method and post‐treated by NH4 exchange to adjust its acidity. The samples were systematic characterized by various techniques including XRD, X‐ray fluorescence spectroscopy, N2 adsorption–desorption, scanning electron microscopy, pyridine IR spectroscopy, and NH3 temperature‐programmed desorption. The results demonstrated that the NH4‐exchange post‐treatment increased the surface area, micropore volume, and acidity of zeolite L. The catalytic performance of the samples was tested in the dehydration of fructose to 5‐hydroxymethylfurfural (HMF) in ionic liquid (1‐butyl‐3‐methylimidazolium bromide, [bmim]Br). 99.1 % yield of HMF was obtained when the KL‐80 °C‐1 h sample (KL zeolite treated with 1 m NH4NO3 solution at 80 °C for 1 h) was used. The high efficiency could be attributed to the appropriate acid properties of the catalyst. The zeolite catalyst could be reused four times without significant decrease in activity.
Portfolio Rebalancing with a Consideration of Market Conditions Changes Using Instance‐Based Policy Optimization
Authors: HAGIWARA DAICHI , HARADA TAKU 
Published: March 2017

SUMMARYThe portfolio optimization problem involves decisions pertaining to the investment target and proportion of investment in a large number of assets in order to minimize risk and maximize returns. In recent years, metaheuristics methods have been actively applied to portfolio optimization. Under portfolio optimization, the portfolio is optimized for a fixed period of time so that its performance during that period is excellent. However, the optimized portfolio may not be able to sustain that performance later. Therefore, there is a need for recombining assets and changing the proportion of asset allocation by means of rebalancing. The rebalancing has to be done at an appropriate time. In this paper, we propose a technique for dynamic rebalancing of a portfolio at an appropriate time by applying instance‐based policy optimization, with a consideration of market conditions changes.
Is biodiversity bad for your health?
Authors: Ostfeld Richard S. , Keesing Felicia 
Published: March 2017

AbstractNatural ecosystems provide services that support human well‐being, but ecosystems may also contain elements that can endanger humans. Some researchers have argued that ecosystems that support high vertebrate diversity pose a danger to human health because they are likely to support a high diversity of zoonotic pathogens, leading to the emergence of infectious diseases. We evaluated the evidence for the three necessary links in the hypothesized causal chain linking high vertebrate diversity to a high probability of emergence of infectious diseases. We found no support for one critical link—that high total diversity of vertebrate pathogens correlates with high diversity of actual or potential zoonotic pathogens. In contrast, there is now substantial evidence that high diversity protects humans against the transmission of many existing diseases. These results have substantial relevance for environmental policy.