bluuebunny/crossref_metadata_2025 huggingface dataset:
Tobacco Retailers Near Schools and the Violations of Tobacco Retailing Laws in Thailand
Authors: Phetphum Chakkraphan , Noosorn Narongsak
Published: August 2018

Context:

A growing body of evidence indicates that the location of tobacco retailers may influence tobacco access among youths.

Objective:

The aim of this research was to examine the relationship between the proximity of tobacco retailers to schools and the violations of tobacco retailing laws.

Design:

A cross-sectional survey research.

Main Outcome Measures:

We applied geographical information system to measure the proximity between tobacco retailers and schools and linked them with self-report surveys concerning the violations of tobacco retailing laws. We then tested the relationship between the proximity of tobacco retailers within 500 m of schools and the violations of tobacco retailing laws by the χ2 test.

Participants:

All tobacco retailers (121 shops) and schools (14 schools) (covering 5 levels: 2 primary schools, 6 primary-middle schools, 3 secondary schools, 2 vocational schools, and 1 university) in a town municipality in Thailand.

Results:

Most tobacco retailers were most densely located around primary schools and located less than 500 m away from schools (47.1%), and most of them had violated the tobacco retailing laws. In addition, it was found that the tobacco retailers that were located less than 500 m away from schools allowed customers to do a self-service (P = .04). Nonetheless, the tobacco shops that were far away from schools, more than 500 m, were likely to sell the cigarettes in sticks (P = .04).

Conclusion:

Our results suggest that Thai young people may be at a particularly high risk of tobacco-related problems due to high exposure to tobacco retailers and sales near their educational institutions. We support the possibility of zoning restrictions that can be used to prohibit the operation of tobacco retailers close to schools.
Comparative Effects of Different Assistance Force During Robot-Assisted Gait Training on Locomotor Functions in Patients With Subacute Stroke
Authors: Park In Jae , Park Ji-Ho , Seong Hyun Yong , You Joshua (Sung) Hyun , Kim So Jung , Min Ji Hong , Ko Hyun Yoon , Shin Yong-Il
Published: August 2018

Objective

The aim of the study was to compare the effects of progressive reducing assistance force versus full assistance force controlled robot-assisted gait training combined with conventional physiotherapy on locomotor functions in patients with subacute stroke.

Design

Inpatients with subacute stroke (N = 29; 16 men; Functional Ambulation Category score = 1 ± 0.9) were randomly assigned to one of two groups: a progressive reducing assistance force group (n = 15) or a full assistance force group (n = 14). The progressive reducing assistance force group performed robot-assisted gait training sessions from 100% assistance force at the outset to 60% assistance force at the end of the robot-assisted gait training, whereas the full assistance force group received 100% assistance force throughout the robot-assisted gait training sessions. Both groups performed robot-assisted gait training combined with conventional physiotherapy 5 days a week for 4 wks. After intervention, all patients then underwent only conventional physiotherapy 5 days a week for 4 wks of follow-up.

Results

The Mann–Whitney U test between-group comparisons showed that improvements were significantly greater in the progressive reducing assistance force group for the Functional Ambulation Category, knee extensors torque, and Berg Balance Scale relative to the full assistance force group, both at postintervention and at follow-up.

Conclusions

Progressive reducing assistance force control during robot-assisted gait training combined with conventional physiotherapy may be more beneficial for improving locomotor functions in patients with subacute stroke.
Copy number variation is associated with gene expression change in archaea
Authors: Dulmage Keely A. , Darnell Cynthia L. , Vreugdenhil Angie , Schmid Amy K.
Published: August 2018

Genomic instability, although frequently deleterious, is also an important mechanism for microbial adaptation to environmental change. Although widely studied in bacteria, in archaea the effect of genomic instability on organism phenotypes and fitness remains unclear. Here we use DNA segmentation methods to detect and quantify genome-wide copy number variation (CNV) in large compendia of high-throughput datasets in a model archaeal species,Halobacterium salinarum. CNV hotspots were identified throughout the genome. Some hotspots were strongly associated with changes in gene expression, suggesting a mechanism for phenotypic innovation. In contrast, CNV hotspots in other genomic loci left expression unchanged, suggesting buffering of certain phenotypes. The correspondence of CNVs with gene expression was validated with strain- and condition-matched transcriptomics and DNA quantification experiments at specific loci. Significant correlation of CNV hotspot locations with the positions of known insertion sequence (IS) elements suggested a mechanism for generating genomic instability. Given the efficient recombination capabilities inH. salinarumdespite stability at the single nucleotide level, these results suggest that genomic plasticity mediated by IS element activity can provide a source of phenotypic innovation in extreme environments.
Forecasting seasonal influenza in the U.S.: A collaborative multi-year, multi-model assessment of forecast performance
Authors: Reich Nicholas G , Brooks Logan , Fox Spencer , Kandula Sasikiran , McGowan Craig , Moore Evan , Osthus Dave , Ray Evan , Tushar Abhinav , Yamana Teresa , Biggerstaff Matthew , Johansson Michael A , Rosenfeld Roni , Shaman Jeffrey
Published: August 2018

Influenza infects an estimated 9 to 35 million individuals each year in the United States and is a contributing cause for between 12,000 and 56,000 deaths annually. Seasonal outbreaks of influenza are common in temperate regions of the world, with highest incidence typically occurring in colder and drier months of the year. Real-time forecasts of influenza transmission can inform public health response to outbreaks. We present the results of a multi-institution collaborative effort to standardize the collection and evaluation of forecasting models for influenza in the US for the 2010/2011 through 2016/2017 influenza seasons. For these seven seasons, we assembled weekly real-time forecasts of 7 targets of public health interest from 22 different models. We compared forecast accuracy of each model relative to a historical baseline seasonal average. Across all regions of the US, over half of the models showed consistently better performance than the historical baseline when forecasting incidence of influenza-like illness 1, 2 and 3 weeks ahead of available data and when forecasting the timing and magnitude of the seasonal peak. In some regions, delays in data reporting were strongly and negatively associated with forecast accuracy. More timely reporting and an improved overall accessibility to novel and traditional data sources are needed to improve forecasting accuracy and its integration with real-time public health decision-making.
Gene co-expression is distance-dependent in breast cancer
Authors: García-Cortés Diana , de Anda-Jáuregui Guillermo , Fresno Cristóbal , Hernandez-Lemus Enrique , Espinal-Enríquez Jesús
Published: August 2018

Breast carcinomas are characterized by anomalous gene regulatory programs. As is well known, gene expression programs are able to shape phenotypes. Hence, the understanding of gene co-expression may shed light on the underlying mechanisms behind the transcriptional regulatory programs affecting tumor development and evolution. For instance, in breast cancer, there is a clear loss of inter-chromosomal (trans-) co-expression, compared with healthy tissue. At the same time cis- (intra-chromosomal) interactions are favored in breast tumors. In order to have a deeper understanding of regulatory phenomena in cancer, here, we constructed Gene Co-expression Networks by using 848 RNA-seq whole-genome samples corresponding to the four breast cancer molecular subtypes, as well as healthy tissue. We quantify the cis-/trans- co-expression imbalance in all phenotypes. Additionally, we measured the association between co-expression and physical distance between genes, and characterized the proportion of intra/inter-cytoband interactions per phenotype. We confirmed loss of trans- co-expression in all molecular subtypes. We also observed that gene cisco-expression decays abruptly with distance in all tumors in contrast with healthy tissue. We observed co-expressed gene hotspots, that tend to be connected at cytoband regions, and coincide accurately with already known copy number altered regions, such as Chr17q12, or Chr8q24.3 for all subtypes. Our methodology recovered different alterations already reported for specific breast cancer subtypes, showing how co-expression network approaches might help to capture distinct events that modify the cell regulatory program.
Dynamic Regulation of RNA Structure in Mammalian Cells
Authors: Sun Lei , Fazal Furqan , Li Pan , Broughton James P. , Lee Byron , Tang Lei , Huang Wenze , Chang Howard Y. , Zhang Qiangfeng Cliff
Published: August 2018

RNA structure is intimately connected to each step of gene expression. Recent advances have enabled transcriptome-wide maps of RNA secondary structure, termed RNA structuromes. However, previous whole-cell analyses lacked the resolution to unravel the dynamic regulation of RNA structure across subcellular states. Here we reveal the RNA structuromes in three compartments — chromatin, nucleoplasm and cytoplasm. The cytotopic structuromes substantially expand RNA structural information, and enable detailed investigation of the central role of RNA structure in linking transcription, translation, and RNA decay. Through comparative structure analysis, we develop a resource to visualize the interplay of RNA-protein interactions, RNA chemical modifications, and RNA structure, and predict both direct and indirect reader proteins of RNA modifications. We validate the novel role of the RNA binding protein LIN28A as an N6-methyladenosine (m6A) modification “anti-reader”. Our results highlight the dynamic nature of RNA structures and its functional significance in gene regulation.
Epigenetic factors coordinate intestinal development
Authors: Ganz Julia , Melancon Ellie , Wilson Catherine , Amores Angel , Batzel Peter , Strader Marie , Braasch Ingo , Diba Parham , Kuhlman Julie A. , Postlethwait John H. , Eisen Judith S.
Published: August 2018

Intestinal epithelium development depends on epigenetic modifications, but whether that is also the case for other intestinal tract cell types remains unclear. We found that functional loss of a DNA methylation machinery component,ubiquitin-like protein containing PHD and RING finger domains 1 (uhrf1),leads to reduced enteric neuron number, changes in neuronal morphology, and severe intestinal smooth muscle disruption. Genetic chimeras revealed that Uhrf1 functions both cell-autonomously in enteric neuron progenitors and cell-non-autonomously in surrounding intestinal cells. Uhrf1 recruits the DNA methyltransferase Dnmt1 to unmethylated DNA during replication. Dnmt1 is also expressed in enteric neuron and smooth muscle progenitors.dnmt1mutants show a strong reduction in enteric neuron number and disrupted intestinal smooth muscle. Becausednmt1;uhrf1double mutants have a similar phenotype todnmt1anduhrf1single mutants, Dnmt1 and Uhrf1 must function together during enteric neuron and intestinal muscle development. This work shows that genes controlling epigenetic modifications are important in coordinating intestinal tract development, provides the first demonstration that these genes are important in ENS development, and advancesuhrf1anddnmt1as potential new Hirschsprung disease candidates.

This work provides evidence that DNA methylation factors are important in all cell types that contribute to development of a functional intestine.
Integrated modeling of peptide digestion and detection for the prediction of proteotypic peptides in targeted proteomics
Authors: Gao Zhiqiang , Chang Cheng , Zhu Yunping , Fu Yan
Published: August 2018

Motivation

The selection of proteotypic peptides, i.e., detectable unique representatives of proteins of interest, is a key step in targeted shotgun proteomics. To date, much effort has been made to predict proteotypic peptides in the absence of mass spectrometry data. However, the performance of existing tools is still unsatisfactory. One crucial reason is their neglect of the close relationship between protein proteolytic digestion and peptide detection.

Results

We present an algorithm (named AP3) that firstly considers peptide digestion probability as a feature for proteotypic peptide prediction and demonstrated peptide digestion probability is the most important feature for accurate prediction of proteotypic peptides. AP3 showed higher accuracy than existing tools and accurately predicted the proteotypic peptides for a targeted proteomics assay, showing its great potential for assisting the design of targeted proteomics experiments.

Availability and Implementation

Freely available at http://fugroup.amss.ac.cn/software/AP3/AP3.html.

Contact

yfu@amss.ac.cn or zhuyunping@gmail.com

Supplementary Information

Supplementary data are available at Bioinformatics online.
Cardiovascular responses to antigravity muscle loading during head-down tilt at rest and after dynamic exercises
Authors: Alessandro Cristiano , Tafreshi Amirehsan Sarabadani , Riener Robert
Published: August 2018

The physiological processes underlying hemodynamic homeostasis can be modulated by muscle activity and gravitational loading. The effects of antigravity muscle activity on cardiovascular regulation has been observed during orthostatic stress. Here, we evaluated such effects during head-down tilt (HDT). In this posture, the gravitational gradient along the body is different than in upright position, leading to increased central blood volume and reduced venous pooling. We compared the cardiovascular signals obtained with and without antigravity muscle loading during HDT in healthy human subjects, both at rest and during recovery from leg-press exercises. Further, we compared such cardiovascular responses to those obtained during upright position. We found that loading the antigravity muscles during HDT at rest led to significantly higher values of arterial blood pressure than without muscle loading, and restored systolic values to those observed during upright posture. Maintaining muscle loading post-exercise altered the short-term cardiovascular responses, but not the values of the signals five minutes after the exercise. These results demonstrate that antigravity muscle activity modulates cardiovascular regulation during HDT. This modulation should therefore be considered when interpreting cardiovascular responses to conditions that affect both gravity loading and muscle activity, for example bed rest or microgravity.
The association between adiposity and inpatient hospital costs in the UK Biobank cohort
Authors: Dixon Padraig , Davey Smith George , Hollingworth William
Published: August 2018

Background

High adiposity is associated with higher risks for a variety of adverse health outcomes, including higher rates of age-adjusted mortality and increased morbidity. This has important implications for the management of healthcare systems, since the endocrinal, cardiometabolic and other changes associated with increased adiposity may be associated with substantial healthcare costs.

Methods

We studied the association between various measures of adiposity and inpatient hospital costs through record linkage between UK Biobank and records of inpatient care in England and Wales. UK Biobank is a large prospective cohort study that aimed to recruit men and women aged between 40 and 69 from 2006 to 2010. We applied generalised linear models to cost per person year to estimate the marginal effect and averaged adjusted predicted cost of adiposity on inpatient costs.

Results

Valid cost and body mass index (BMI) data from 457,689 participants were available for inferential analysis. Some 54.4% of individuals included in the analysis sample had positive inpatient healthcare costs over the period of follow-up. Median hospital costs per person year of follow-up were £89, compared to mean costs of £481. Mean BMI overall was 27.4 kg/m2 (standard deviation 4.8). The marginal effect of a unit increase in BMI was £13.61 (99% confidence interval: £12.60 to £14.63) per person year of follow up. The marginal effect of a standard deviation increase in BMI was £69.20 (99% confidence interval: £64.98 to £73.42). The marginal effect of becoming obese was £136.35 (99% confidence interval: £124.62 to £148.08). Average adjusted predicted inpatient hospital costs increased almost linearly when modelled using continuous measure of adiposity. Sensitivity analysis of different scenarios did not substantially change these conclusions, although there was some evidence of attenuation of the effects of adiposity when controlling for waist-hip ratios, and when individuals who self-reported any pre-existing conditions were excluded from analysis.

Conclusions

Higher adiposity is associated with higher inpatient hospital costs. Further scrutiny using causal inferential methods is warranted to establish if further public health investments are required to manage the large healthcare costs observationally associated with overweight and obesity.
Merlin/ERM proteins regulate growth factor-induced macropinocytosis and receptor recycling by organizing the plasma membrane:cytoskeleton interface
Authors: Chiasson-MacKenzie Christine , Morris Zachary S. , Liu Ching-Hui , Bradford William B. , Koorman Thijs , McClatchey Andrea I.
Published: August 2018

The architectural and biochemical features of the plasma membrane are governed by its intimate association with the underlying cortical cytoskeleton. The neurofibromatosis type 2 (NF2) tumor suppressor merlin and closely related membrane:cytoskeleton-linking protein ezrin organize the membrane:cytoskeleton interface, a critical cellular compartment that both regulates and is regulated by growth factor receptors. An example of this poorly understood interrelationship is macropinocytosis, an ancient process of nutrient uptake and membrane remodeling that can both be triggered by growth factors and manage receptor availability. We show that merlin deficiency primes the membrane:cytoskeleton interface for epidermal growth factor (EGF)-induced macropinocytosis via a mechanism involving increased cortical ezrin, altered actomyosin, and stabilized cholesterol-rich membranes. These changes profoundly alter EGF receptor (EGFR) trafficking in merlin-deficient cells, favoring increased membrane levels of its heterodimerization partner, ErbB2; clathrin-independent internalization; and recycling. Our work suggests that, unlike Ras transformed cells, merlin-deficient cells do not depend on macropinocytic protein scavenging and instead exploit macropinocytosis for receptor recycling. Finally, we provide evidence that the macropinocytic proficiency of NF2-deficient cells can be used for therapeutic uptake. This work provides new insight into fundamental mechanisms of macropinocytic uptake and processing and suggests new ways to interfere with or exploit macropinocytosis in NF2 mutant and other tumors.
Exonic splice regulation imposes strong selection at synonymous sites
Authors: Savisaar Rosina , Hurst Laurence D.
Published: August 2018

What proportion of coding sequence nucleotides have roles in splicing, and how strong is the selection that maintains them? Despite a large body of research into exonic splice regulatory signals, these questions have not been answered. This is because, to our knowledge, previous investigations have not explicitly disentangled the frequency of splice regulatory elements from the strength of the evolutionary constraint under which they evolve. Current data are consistent both with a scenario of weak and diffuse constraint, enveloping large swaths of sequence, as well as with well-defined pockets of strong purifying selection. In the former case, natural selection on exonic splice enhancers (ESEs) might primarily act as a slight modifier of codon usage bias. In the latter, mutations that disrupt ESEs are likely to have large fitness and, potentially, clinical effects. To distinguish between these scenarios, we used several different methods to determine the distribution of selection coefficients for new mutations within ESEs. The analyses converged to suggest that ∼15%–20% of fourfold degenerate sites are part of functional ESEs. Most of these sites are under strong evolutionary constraint. Therefore, exonic splice regulation does not simply impose a weak bias that gently nudges coding sequence evolution in a particular direction. Rather, the selection to preserve these motifs is a strong force that severely constrains the evolution of a substantial proportion of coding nucleotides. Thus synonymous mutations that disrupt ESEs should be considered as a potentially common cause of single-locus genetic disorders.
A compendium of conserved cleavage and polyadenylation events in mammalian genes
Authors: Wang Ruijia , Zheng Dinghai , Yehia Ghassan , Tian Bin
Published: August 2018

Cleavage and polyadenylation is essential for 3′ end processing of almost all eukaryotic mRNAs. Recent studies have shown widespread alternative cleavage and polyadenylation (APA) events leading to mRNA isoforms with different 3′ UTRs and/or coding sequences. Here, we present a compendium of conserved cleavage and polyadenylation sites (PASs) in mammalian genes, based on approximately 1.2 billion 3′ end sequencing reads from more than 360 human, mouse, and rat samples. We show that ∼80% of mammalian mRNA genes contain at least one conserved PAS, and ∼50% have conserved APA events. PAS conservation generally reduces promiscuous 3′ end processing, stabilizing gene expression levels across species. Conservation of APA correlates with gene age, gene expression features, and gene functions. Genes with certain functions, such as cell morphology, cell proliferation, and mRNA metabolism, are particularly enriched with conserved APA events. Whereas tissue-specific genes typically have a low APA rate, brain-specific genes tend to evolve APA. In addition, we show enrichment of mRNA destabilizing motifs in alternative 3′ UTR sequences, leading to substantial differences in mRNA stability between 3′ UTR isoforms. Using conserved PASs, we reveal sequence motifs surrounding APA sites and a preference of adenosine at the cleavage site. Furthermore, we show that mutations of U-rich motifs around the PAS often accompany APA profile differences between species. Analysis of lncRNA PASs indicates a mechanism of PAS fixation through evolution of A-rich motifs. Taken together, our results present a comprehensive view of PAS evolution in mammals, and a phylogenic perspective on APA functions.
Epigenetic analyses of planarian stem cells demonstrate conservation of bivalent histone modifications in animal stem cells
Authors: Dattani Anish , Kao Damian , Mihaylova Yuliana , Abnave Prasad , Hughes Samantha , Lai Alvina , Sahu Sounak , Aboobaker A. Aziz
Published: August 2018

Planarian flatworms have an indefinite capacity to regenerate missing or damaged body parts owing to a population of pluripotent adult stems cells called neoblasts (NBs). Currently, little is known about the importance of the epigenetic status of NBs and how histone modifications regulate homeostasis and cellular differentiation. We have developed an improved and optimized ChIP-seq protocol for NBs in Schmidtea mediterranea and have generated genome-wide profiles for the active marks H3K4me3 and H3K36me3, and suppressive marks H3K4me1 and H3K27me3. The genome-wide profiles of these marks were found to correlate well with NB gene expression profiles. We found that genes with little transcriptional activity in the NB compartment but which switch on in post-mitotic progeny during differentiation are bivalent, being marked by both H3K4me3 and H3K27me3 at promoter regions. In further support of this hypothesis, bivalent genes also have a high level of paused RNA Polymerase II at the promoter-proximal region. Overall, this study confirms that epigenetic control is important for the maintenance of a NB transcriptional program and makes a case for bivalent promoters as a conserved feature of animal stem cells and not a vertebrate-specific innovation. By establishing a robust ChIP-seq protocol and analysis methodology, we further promote planarians as a promising model system to investigate histone modification–mediated regulation of stem cell function and differentiation.
Data-reduction procedure for correction of geometric factors in the analysis of specular X-ray reflectivity of small samples
Authors: Das Arijeet , Singh Shreyashkar Dev , Choudhari R. J. , Rai S. K. , Ganguli Tapas
Published: August 2018

For small samples, the modification of the X-ray reflectivity (XRR) profile by the geometric factors due to the profile and size of the beam and the size of the sample is significant. These geometric factors extend the spill-over angle, which is often greater than the critical angle for small samples. To separate the geometric factors, it is necessary to know the spill-over angle. Since the geometric factors are smoothly varying functions and extend beyond the critical angle, it is impossible to determine the spill-over angle from the XRR profile of small samples. It is shown that the spill-over angle can be determined by comparing the normal XRR profile of a small sample with the XRR profile taken with a surface-contact knife edge on the same sample. Thus, a procedure has been developed for data reduction for small samples and validated with suitable experiments. Unlike the methods used hitherto, which have drawbacks, this is a self-consistent method for data reduction.
Crystal structures of chiral 2-[bis(2-chloroethyl)amino]-1,3,2-oxazaphospholidin-2-one derivatives for the absolute configuration at phosphorus
Authors: Rohde Jr Laurence N. , Zeller Matthias , Jackson John A.
Published: August 2018

`Nitrogen mustard' bis(2-chloroethyl)amine derivatives (2R,4S,5R)- and (2S,4S,5R)-2-[bis(2-chloroethyl)amino]-3,4-dimethyl-5-phenyl-1,3,2-oxazaphospholidin-2-one (2a and 2b, respectively), C14H21Cl2N2O2P, and (2R,4R)- and (2S,4R)-2-[bis(2-chloroethyl)amino]-4-isobutyl-1,3,2-oxazaphospholidin-2-one (3a and 3b, respectively), C10H21Cl2N2O2P, were synthesized as a mixture of diastereomers through a 1:1 reaction of enantiomerically pure chiral amino alcohols with bis(2-chloroethyl)phosphoramidic dichloride. Flash column chromatography yielded diastereomerically pure products, as supported by 31P NMR. The crystal structures of 2b and 3b were obtained to determine their absolute configuration at phosphorus, and 31P NMR chemical shift trends are proposed based on the spatial relationship of the bis(2-chloroethyl)amine moiety and the chiral substituent of the amino alcohol. Oxazaphospholidinones were observed to have a more downfield 31P NMR chemical shift when the aforementioned substituents are in a syn configuration and vice versa for when they are anti.
A resonance-assisted intramolecular hydrogen bond in compounds containing 2-hydroxy-3,5-dinitrobenzoic acid and its various deprotonated forms: redetermination of several related structures
Authors: Fábry Jan
Published: August 2018

A large number of structural determinations of compounds containing 2-hydroxy-3,5-dinitrobenzoic acid (I) and its various deprotonated forms, 2-hydroxy-3,5-dinitrobenzoate (II) or 2-carboxy-4,6-dinitrophenolate (III), are biased. The reason for the bias follows from incorrectly applied constraints or restraints on the bridging hydrogen, which is involved in the intramolecular hydrogen bond between the neighbouring carboxylic/carboxylate and oxo/hydroxy groups. This hydrogen bond belongs to the category of resonance-assisted hydrogen bonds. The present article suggests corrections for the following structure determinations that have been published in Acta Crystallographica: DUJZAK, JEVNAA, LUDFUL, NUQVEB, QIQJAD, SAFGUD, SEDKET, TIYZIM, TUJPEV, VABZIJ, WADXOR, YAXPOE [refcodes are taken from the Cambridge Structural Database [CSD; Groom et al. (2016). Acta Cryst. B72, 171–179]. The structural features of the title molecules in all the retrieved structures, together with structures that contain 3,5-dinitro-2-oxidobenzoate (IV), are discussed. Attention is paid to the localization of the above-mentioned bridging hydrogen, which can be situated closer to the O atom of the carboxylate/carboxylic group or that of the hydroxy/oxo group. In some cases, it is disordered between the two O atoms. The position of the bridging hydrogen seems to be dependent on the pK

a
(base) although with exceptions. A stronger basicity enhances the probability of the presence of a phenolate (III). The present article examines the problem of the refinement of such a bridging hydrogen as well as that of the hydrogen atoms involved in the hydroxy and primary and secondary amine groups. It appears that the best model, in many cases, is obtained by fixing the hydrogen-atom position found in the difference electron-density map while refining its isotropic displacement parameter.
Structural characterization and DFT study of bis{(S)-2-[(2-hydroxybenzyl)amino]-3-(4-hydroxyphenyl)propanoato-κ2
N,O}(1,10-phenanthroline-κ2
N,N′)cadmium(II) tetrahydrate
Authors: Faizi Md. Serajul Haque , Dege Necmi , Pogrebetsky James , Iskenderov Turganbay S.
Published: August 2018

In the title compound, [Cd(C16H16O3)2(C12H8N2)]·4H2O, the Cd ion lies on a twofold rotation axis and is chelated by two monodeprotonated residues of the L-tyrosine-derived ligand (S)-2-[(2-hydroxybenzyl)amino]-3-(4-hydroxyphenyl)propanoic acid (L) in a κ2
N,O amino acid chelating mode, exhibiting an (N,N′)-trans disposition, and by 1,10-phenanthroline in a κ2
N,N′ mode. The latter ligand is also located about the twofold rotation axis that bisects the central six-members ring. The phenolic groups remain protonated and non-coordinating and take part as acceptors in the intramolecular hydrogen bonds with the amino groups of the acido ligands. The Cd ion is six-coordinated in a distorted octahedral environment. In the crystal, O—H...O hydrogen bonds result in the formation of three-dimensional network structures. The title complex has also been characterized by IR and 1H NMR spectroscopy and DFT studies. The crystal studied was refined as an inversion twin.
Crystal structure of 2-hydroxy-3-(prop-2-yn-1-yl)naphthalene-1,4-dione
Authors: Raquel Geralda Isidório , Flaviano Melo Ottoni , Ricardo José Alves , Nivaldo Lúcio Speziali
Published: August 2018

The naphthoquinone unit of the title compound, C13H8O3, is essentially planar, with an r.m.s. deviation of 0.013 Å for the non-H atoms. The essentially linear propargyl group is tilted by ca 113° relative to the naphthoquinone plane. In the crystal, molecules are linked via a pair of O—H...O hydrogen bonds, forming an inversion dimer. The dimers are further linked via pairs of C—H...O hydrogen bonds into a tape structure along [20\overline{1}]. No π–π stacking is observed in the present case as it could be expected for naphthoquinone derivatives.
Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetraaquatrinitratoneodymium(III) with 3-amino-1,2,4-triazine
Authors: Sangeetha Ramalingam , Balasubramani Kasthuri , Jose Kavitha Savaridasson , Hemamalini Madhukumar
Published: August 2018

In the title compound, [Nd(NO3)3(H2O)4]·3C3H4N4, neodymium is ten-coordinate with a distorted bicapped square-antiprismatic geometry formed from six O atoms from three nitrate ions and four O atoms from four coordinated water molecules. The structure also contains neutral 3-amino-1,2,4-triazine molecules which are not coordinated to the central metal atom. The coordinated water molecules and nitrate ions of adjacent complexes are linked by O—H...O hydrogen bonds to form cyclic R
2
2(8) ring motifs, which in turn are further connected via hydrogen bonds to generate a sheet-like structure. The triazine molecules are involved in a number of hydrogen-bonding interactions: N—H...N and O—H...N interactions to form R
3
3(9) motifs and N—H...N interactions to link the organic molecules into chains. Weak C—H...O hydrogen bonds also occur between triazine molecules and coordinated nitrate atoms. All these intermolecular contacts contribute to the stabilization of the three-dimensional supramolecular framework. Hirshfeld surface analysis shows that N...H/H...N and H...H interactions account for 42.9 and 20.6% of the surface, respectively.
Crystal structure of Ti8Bi9O0.25 containing interstitial oxygen atoms
Authors: Yamane Hisanori , Hiraka Keita
Published: August 2018

Single crystals of Ti8Bi9O0.25, titanium bismuth oxide (8/9/0.25), were obtained from a sample prepared by heating a mixture of Ti, TiO2 and Bi powders in an Ar atmosphere. Single-crystal X-ray analysis revealed that the introduction of O atoms into the structure of Ti8Bi9 retains the space-group type P4/nmm. The oxygen site is located within a Ti4 tetrahedron (point group symmetry \overline{4}m2) that is vacant in the Ti8Bi9 crystal structure. The occupancy of this site is 0.25 (4), and the O—Ti distance is 1.8824 (11) Å.
Information behaviour of architecture students in creative design projects
Authors: Meyer Anika , Fourie Ina
Published: August 2018

Purpose

The purpose of this paper is to report on an exploratory study of third-year architecture students’ information behaviour. It focusses on information activities, personal experience, resource usage, preferences in working individually or collaboratively, preferences for information resources inspiring creativity and physical spaces to be creative.

Design/methodology/approach

It was a mixed methods study with a strongly qualitative component and limited descriptive quantitative data. Data were collected in October 2016 at a South African university using individual self-administered questionnaires and semi-structured individual interviews; 19 out of 60 (response rate 32 per cent) third-year architecture students doing a design project participated.

Findings

Creativity is important in architecture projects, as is information resources in stimulating creativity. Students preferred to work individually during their design projects; at times collaboration was needed for idea generation. Information activities included: information gathering, encountering, use and sharing. A range of theoretical, technical, artistic and practical skills and knowledge must be integrated to produce creative outcomes, in addition, to information searching and information usage. Factual information is also required. Students can benefit from a supportive information rich creative space (physical or virtual).

Research limitations/implications

The study was conducted at only one institution with a small number of participants. Although generalisation of findings is not possible, issues for further research can be noted.

Practical implications

Designers of physical and virtual creative spaces must take into account different facets of information behaviour and the information resources and services required during creative information-seeking activities.

Originality/value

Although there is literature on information behaviour and creativity, the authors could not find any that explores architecture students’ information behaviour in academic spaces of creativity.
Young children’s perceptions of branded healthy fast food
Authors: Kellershohn Julie , Walley Keith , Vriesekoop Frank
Published: August 2018

Purpose

The purpose of this paper is to examine the role of branding on healthy fast food items.

Design/methodology/approach

A total of 20 children (age 4–6) performed one open sort and four closed card sorts about food preferences, perceived healthiness and perceived parental preferences using branded and non-branded food image cards. Descriptive statistics were calculated and major themes were identified from the verbatim transcripts.

Findings

The children chose whole fruit over branded and bagged apple slices, stating whole fruit would be tastier, healthier and more likely parent approved. When apples were sliced and bagged, perceived taste and healthiness perceptions were variable. Packaged foods were more challenging for the children to conceptualize. Presented with eight options, french fries were the favorite choice as the children did not believe fruit or vegetable side dishes should accompany a cheeseburger.

Research limitations/implications

Only children’s perceptions and not actual eating behaviors were measured. It was a small sample (n=20) with limited sample diversity that would not be representative of all children.

Practical implications

Packaging and branding a healthy food item with a fast food logo did not increase the item’s appeal to the children. Branding healthy foods in this manner may not lead to increased consumption.

Originality/value

The impact of branding healthy items on very young children’s perceptions has rarely been examined. Most of the research on branded food items has focused on high calorie processed foods. Using a card sort exercise allowed children, too young to read and write, to articulate similarities, differences and motivations around food preferences.
Investigating the nutrient content of food prepared in popular children’s TV cooking shows
Authors: Ngqangashe Yandisa , de Backer Charlotte , Matthys Christophe , Hermans Nina
Published: August 2018

Purpose

The purpose of this paper is to analyse the nutritional content of recipes prepared in popular children’s television (TV) cooking shows.

Design/methodology/approach

A cross-sectional analysis of 150 recipes focusing on calorie, total fat and carbohydrates, saturated fatty acids, fibre, sugar, protein and salt content was performed. Main course recipes were evaluated against the UK Food Standards Agency (FSA), and the proportions of energy derived from each nutrient were evaluated against the World Health Organization (WHO) recommendations.

Findings

While a significant proportion met the FSA and WHO recommendations for energy and salt, 58 per cent were above the FSA recommendation for total fat (χ2=5.598,p=0.01), 56 per cent failed to meet the recommendations for saturated fatty acids (χ2=4.551,p=0.03) and 60 per cent exceeded the FSA protein recommendations (χ2=12.602,p<0.001). Only 17 and 21 per cent of the recipes met the minimum recommendations for carbohydrates (χ2=30.429,p<0.001) and fibre (χ2=16.909,p<0.001), respectively. Only 37 per cent had adequate portion of fruits and vegetables. The nutritional content varied depending on the composition of the recipes; vegetarian recipes were more likely to meet the recommendations than poultry, meat or fish recipes.

Research limitations/implications

Foods displayed by children’s popular TV cooking show fall short of the standards for healthy eating, thus warranting further research on how these shows affect eating behaviour.

Originality/value

This study is the first to consider children’s TV cooking shows as a platform of exposure to unhealthy foods.
Public reporting on food safety incidents in China: intention and its determinants
Authors: Yin Shijiu , Li Ying , Chen Yusheng , Wu Linhai , Yan Jiang
Published: August 2018

Purpose

The purpose of this paper is to analyse the factors that influence food safety reporting intention and behaviour of the public.

Design/methodology/approach

Data used in this study came from a questionnaire survey conducted in Shandong Province, China. The 642 qualified samples were analysed through structural equation model based on the expanded theory of planned behaviour to study public food safety reporting behaviour and its influencing factors.

Findings

Results indicated that participation attitude, subjective norm, perceived behavioural control (PBC) and moral norm had significantly positive effects on public reporting intention, which had a direct effect on behaviour. Among subjective norm, descriptive norm had a more significant influence on the intention to report than injunctive norm. PBC indirectly affected reporting behaviour through participation intention, and directly affected participation behaviour. Socio-demographic variables had significant influence on participation attitude, injunctive norm and PBC, whereas these variables had no influence on descriptive norm and moral norm.

Originality/value

This research is of academic value and of value to policy makers. To promote public participation in food safety reporting, the government should consider influencing factors of food safety reporting.
Applying of thin plate boundary condition in analysis of ship’s magnetic field
Authors: Jankowski Piotr , Woloszyn Miroslaw
Published: August 2018

Purpose

The purpose of this paper is to present computer simulations of ship’s magnetic signatures using a new thin plate boundary condition implemented in the Opera 3D 18R2 programme. This paper aims to check the magnetic signatures’ numerical calculations precision of objects using the thin plate boundary conditions and analysis of the magnetic signature of ship with a degaussing system and with and without inner devices.

Design/methodology/approach

The ferromagnetic sphere and cube with and without the thin plate boundary condition were compared. The computer results of the magnetic field of a sphere were compared with an analytical solution. A superstructure, decks, hull and bulkheads of a corvette were modeled. An analysis of ship’s magnetic field with consideration of inner ferromagnetic devices and with degaussing system was carried out.

Findings

The results of the analytical and numerical comparative analysis of magnetic field of cube and sphere have shown that the thin plate boundary condition is a good method for analysis of magnetic signatures of thin-walled objects. The computer simulations of the corvette model have shown that for relative magnetic permeability of a few hundred range the influence of inner ferromagnetic devices on the ship’s magnetic signature is negligible. The thin plate boundary condition is also good method for calculation of the ship magnetic signature with degaussing system and for optimization currents of coils.

Originality/value

The calculation time of ship’s magnetic field with the thin plate boundary condition bears resemblance to the ship model with layers of steel.
Experiences of a prolonged coal-mine fire
Authors: Jones Rebecca , Lee Sarah , Maybery Darryl , McFarlane Alexander
Published: August 2018

Purpose

The purpose of this paper is to examine the perspectives of local residents regarding the impact of the long-duration Hazelwood open cut coal mine fire in rural Australia.

Design/methodology/approach

A qualitative approach was undertaken involving 27 in-depth interviews with adults who lived in the town of Morwell, immediately adjacent to the coal mine fire.

Findings

Participant concerns focussed upon fear and confusion during the event, the perceived health effects of the smoke, anger towards authorities and loss of a sense of community and sense of security. One of the significant ways in which people managed these responses was to normalise the event. The long duration of the event created deep uncertainty which exaggerated the impact of the fire.

Research limitations/implications

Understanding the particular nature of the impact of this event may assist the authors to better understand the ongoing human impact of long-duration disasters in the future.

Practical implications

It is important to provide clear and understandable quality information to residents during and after such disasters.

Originality/value

While there is an extensive literature exploring the direct social and psychological impacts of acute natural disasters, less qualitative research has been conducted into the experiences of longer term critical events.
Quasilinearized Scale-3 Haar wavelets-based algorithm for numerical simulation of fractional dynamical systems
Authors: Mittal R.C. , Pandit Sapna
Published: August 2018

Purpose

The main purpose of this work is to develop a novel algorithm based on Scale-3 Haar wavelets (S-3 HW) and quasilinearization for numerical simulation of dynamical system of ordinary differential equations.

Design/methodology/approach

The first step in the development of the algorithm is quasilinearization process to linearize the problem, and then Scale-3 Haar wavelets are used for space discretization. Finally, the obtained system is solved by Gauss elimination method.

Findings

Some numerical examples of fractional dynamical system are considered to check the accuracy of the algorithm. Numerical results show that quasilinearization with Scale-3 Haar wavelet converges fast even for small number of collocation points as compared of classical Scale-2 Haar wavelet (S-2 HW) method. The convergence analysis of the proposed algorithm has been shown that as we increase the resolution level of Scale-3 Haar wavelet error goes to zero rapidly.

Originality/value

To the best of authors’ knowledge, this is the first time that new Haar wavelets Scale-3 have been used in fractional system. A new scheme is developed for dynamical system based on new Scale-3 Haar wavelets. These wavelets take less time than Scale-2 Haar wavelets. This approach extends the idea of Jiwari (2015, 2012) via translation and dilation of Haar function at Scale-3.
Coupling simulation of the fast startup of a centrifugal pump with cavitation in a closed-loop pipeline system
Authors: Meng Long , Liu Meng , Zhou Lingjiu , Wang Wanpeng , Liao Cuilin , Zhao Lice , Li Tieyou
Published: August 2018

Purpose

Cavitation inside pumps affects not only the steady state fluid flow, but also the unsteady or transient characteristic of the flow. However, cavitation inside pumps under transient processes is difficult to predict when the influence of the pipelines system is considered. In this paper we present a simulation method applied to a centrifugal pump and its related pipeline to analyze the induced unsteady cavitation phenomenon during the startup process.

Design/methodology/approach

In order to effectively predict transient processes of a pump and its pipeline system, the simulation method uses a coupled 1D and 3D scheme, which reduces the simulation cost. The simulation of the startup process of a centrifugal pump in a closed-loop pipeline system with and without cavitation has been performed to verify the proposed method.

Findings

The evolution of the pressure and flow rate obtained with the simulation method agrees well with the experimental results. It is found that the mass flow rate at the pump inlet and outlet is highly related to the cavitation vapor volume and that the pressure at the outlet of the impeller is greatly influenced by the discharge.

Originality/value

The 1D-3D coupling simulation method used in this paper is proven to be highly accurate, efficient and can be used to solve transient processes combined with cavitation or other complex phenomena.