bluuebunny/crossref_metadata_2025_split huggingface dataset:
Facile Synthesis of Polysubstituted Indolizines via One‐Pot Reaction of 1‐Acetylaryl 2‐Formylpyrroles and Enals
Authors: Gong Minghua , Guo Jingcheng , Jiang Pengrui , Zhang Ye , Fu Zhenqian , Huang Wei 
Published: December 2019

AbstractAn efficient method for the synthesis of polysubstituted indolizines has been developed based on formal [4+2] annulation of 1‐acetylaryl 2‐formylpyrroles with enals, followed by oxidative aromatization. Pyridine‐type six‐membered rings were constructed in this transformation. This transition metal‐free reaction features mild reaction conditions, a broad substrate scope, and excellent functional group tolerance. Notably, the formyl group is well tolerated under reaction conditions.
Optimal design of non‐fragile PID controller
Authors: Elsisi Mahmoud 
Published: December 2019

AbstractThis paper solves the controller gains uncertainty problem, which may lead to undesirable responses and an unstable system when implemented. A non‐fragile or resilient controller can overcome this problem. The paper suggests a new method to design a non‐fragile proportional‐integral‐derivative (PID) controller for voltage regulation. This method is carried out by applying a constrained genetic algorithm (GA) as a powerful optimization technique to determine the optimal gains of the PID controller. In addition, new developed conditions from the Routh– Kharitonov theorem are taken into account during the optimization operation to ensure system stability and system response. A new time domain objective function is proposed to establish the optimal permissible limits of controller gains to ensure a constraint of good response. The results of the proposed non‐fragile PID controller are compared with the non‐constrained GA‐based PID controller, artificial bee colony (ABC) algorithm‐based PID controller, and Ziegler Nichols (ZN)‐based PID controller. This achieves better results compared with different methods. The controller gains uncertainties test is applied to ensure the non‐fragility of the proposed controller. Furthermore, the system parameters variation test is applied to check the robustness of the controller based on the suggested method. The designed PID controller by this method is more resilient and less design time is required. The proposed controller and the system are carried out and studied by utilizing MATLAB/Simulink.
Evaluating reactor hydraulics in a cost‐effective and environment‐friendly way: Numerical tracer study
Authors: Zhang Jie , Xu Xiaofan , Tejada‐Martinez Andres , Zhang Qiong , Wicklein Edward 
Published: December 2019

AbstractTracer analysis is commonly used to evaluate the hydraulics of environmental and chemical engineering systems. The traditional tracer analysis is conducted through physical experiments that are usually complex, costly, time‐intensive, and may be impractical. Because of the continued advancement of computing technology, computational fluid dynamics (CFD) has demonstrated its applicability in simulating tracer transport. CFD can provide advantages, including no interruptions of existing water treatment process, no impacts of background concentration, and a relatively low cost. However, no reports have quantitatively studied the cost that CFD can save on tracer analysis. This study first proved the accuracy of CFD tracer analysis for an existing ozone disinfection tank and then compared the economic expenses and environmental impacts of CFD tracer analysis with those of a field tracer analysis. It was found that CFD‐based tracer analysis has accuracy on par with the physical‐based study but at relatively low economic cost and environmental impacts.
A Critique of Formulaic Descriptions of Natural Product Structural Elucidations
Authors: Klika Karel D. 
Published: December 2019

AbstractA commonly presented account of the structural elucidation of a natural product consists of an initial, highly detailed and fastidious NMR analysis together with HR‐MS data, followed by an X‐ray analysis, followed then by a postulated biosynthetic pathway with perhaps some bioassay results, which may be apt or appear gratuitous. But an X‐ray crystallographic‐determined structure renders any prior NMR‐based structural elucidation redundant, and moreover, an exhaustive and detailed examination of NMR contacts seems tiresome in light of an X‐ray analysis. Suggestions are therefore proffered on how the description of a structural elucidation of a natural product might alternatively be approached rather than seemingly blindly following a prescribed formula, particularly with respect to NMR and (HR‐)MS data. Also considered is which information should be in the manuscript proper and which material is better placed in the Supporting Information.
General Principles for Yield Optimization of Nucleoside Phosphorylase‐Catalyzed Transglycosylations
Authors: Kaspar Felix , Giessmann Robert T. , Hellendahl Katja F. , Neubauer Peter , Wagner Anke , Gimpel Matthias 
Published: December 2019

AbstractThe biocatalytic synthesis of natural and modified nucleosides with nucleoside phosphorylases offers the protecting‐group‐free direct glycosylation of free nucleobases in transglycosylation reactions. This contribution presents guiding principles for nucleoside phosphorylase‐mediated transglycosylations alongside mathematical tools for straightforward yield optimization. We illustrate how product yields in these reactions can easily be estimated and optimized using the equilibrium constants of phosphorolysis of the nucleosides involved. Furthermore, the varying negative effects of phosphate on transglycosylation yields are demonstrated theoretically and experimentally with several examples. Practical considerations for these reactions from a synthetic perspective are presented, as well as freely available tools that serve to facilitate a reliable choice of reaction conditions to achieve maximum product yields in nucleoside transglycosylation reactions.
Donor–Acceptor Type Pendant Conjugated Molecules Based on a Triazine Center with Depressed Intramolecular Charge Transfer Characteristics as Gain Media for Organic Semiconductor Lasers
Authors: Liu Xu , Sang Ming , Lin He , Liu Chengfang , Zhang Jialing , Yi Jianpeng , Gao Kun , Lai Wen‐Yong , Huang Wei 
Published: December 2019

AbstractA set of fluorene‐capped pendant conjugated molecules (T‐m and T‐p), which consist of a triazine center with three carbazole substituents as the donor–acceptor (D‐A) type pendant structure, were designed, synthesized, and investigated as gain media for organic semiconductor lasers (OSLs). In particular, varying the capping positions of the fluorene units on the pendant core structures results in significantly different intramolecular charge transfer (ICT) properties, where T‐m manifested depressed ICT characteristic and high fluorescence quantum yield. The lowest amplified spontaneous emission (ASE) threshold in neat films was recorded as 1.9 μJ cm−2 for T‐m and 83.8 μJ cm−2 for T‐p, which indicated that the depressed ICT characteristics in the case of T‐m help to enhance the ASE properties. Remarkably, the ASE threshold remained almost unchanged and the ASE spectra showed very small shifts (within 1 nm) for T‐m with film samples annealed up to 180 °C in open air. In contrast, its linear counterpart 2FEtCz‐m showed a clearly increased ASE threshold upon annealing above 100 °C. The results suggest that the selective construction of conjugated pendant molecules with depressed ICT characteristics is beneficial for finely modulating the optical and electrical properties as well as improving the thermostability and photostability, which manifests the great potential as a robust gain media for OSLs.
Stimuli‐Responsive Fluorescent Nanoswitches: Solvent‐Induced Emission Enhancement of Copper Nanoclusters
Authors: Yuan Jin , Wang Ling , Wang Yitong , Hao Jingcheng 
Published: December 2019

AbstractCopper nanoclusters (CuNCs) as a new class of fluorescent materials have attracted a great deal of interest due to their outstanding fluorescence properties. In this work, a variety of organic solvents were used to induce self‐assembly of glutathione‐capped CuNCs (GSH‐CuNCs) to form ordered assemblies with enhanced fluorescence properties. Assemblies with multicolor fluorescence emission were constructed on the basis of the aggregation‐induced emission (AIE) of GSH‐CuNCs and the solvent effect. The fluorescence emission from these GSH‐CuNCs assemblies can also be tuned from yellow to purple by changing the organic solvent. A possible mechanism based on the size of the assemblies and electron transfer was explored to explain the solvent effects on GSH‐CuNCs. Stimuli‐responsive nanoswitches with excellent reversibility can be controlled by changing the type of organic solvent and the ratio of the organic solvent to the aqueous solution of GSH‐CuNCs. As the CuNCs assemblies exhibit strong, stable, and color‐tunable fluorescence, they were employed as color‐conversion materials for recognizing different organic solvents.
Usefulness of methylthioadenosine phosphorylase and BRCA‐associated protein 1 immunohistochemistry in the diagnosis of malignant mesothelioma in effusion cytology specimens
Authors: Berg Kyra B. , Churg Andrew M. , Cheung Simon , Dacic Sanja 
Published: December 2019

BackgroundThe separation of benign from malignant mesothelial proliferations on effusion cytology can be difficult. Loss of methylthioadenosine phosphorylase (MTAP) by immunohistochemistry is an established marker of malignancy in mesothelial proliferations, but to the authors' knowledge largely has been applied only to biopsies. The current study was conducted to determine the usefulness of MTAP immunohistochemistry in the diagnosis of malignant mesothelioma in effusion cytology specimens.MethodsA total of 21 effusion cytology cases of malignant mesothelioma were stained for MTAP and BRCA‐associated protein 1 (BAP1), with 15 reactive mesothelial cytology cases used as a control. Fourteen cases had a paired surgical specimen for comparison, and 7 cases were run for CDKN2A deletion by fluorescence in situ hybridization.ResultsComplete loss of MTAP cytoplasmic staining was noted in 7 of 21 effusion samples (33%), and no loss was observed in 11 effusion samples (52%); 11 of these cases had a matching surgical specimen and all 11 specimens demonstrated the same MTAP pattern. Partial loss was observed in 3 effusion specimens (80%, 40%, and 40% intact staining, respectively), but in all 3 the surgical specimen demonstrated 100% staining. None of the 15 reactive mesothelial cytology specimens demonstrated MTAP cytoplasmic loss. CDKN2A FISH demonstrated concordance in 5 of 7 cases (71%). MTAP immunohistochemistry had a sensitivity of 33% and a specificity of 100% for this differential diagnosis.ConclusionsMTAP staining demonstrated generally good concordance between the cytologic and surgical specimens and appears to be useful in the diagnosis of mesothelioma on effusion specimens. Complete loss of MTAP is a reliable marker of malignancy, but the significance of partial loss of MTAP staining is unclear.
Molecular and histologic outcomes following spinal cord injury in spiny mice, Acomys cahirinus
Authors: Streeter Kristi A. , Sunshine Michael D. , Brant Jason O. , Sandoval Aaron G. W. , Maden Malcolm , Fuller David D. 
Published: December 2019

AbstractThe spiny mouse (Acomys cahirinus) appears to be unique among mammals by showing little scarring or fibrosis after skin or muscle injury, but the Acomys response to spinal cord injury (SCI) is unknown. We tested the hypothesis that Acomys would have molecular and immunohistochemical evidence of reduced spinal inflammation and fibrosis following SCI as compared to C57BL/6 mice (Mus), which similar to all mammals studied to date exhibits spinal scarring following SCI. Initial experiments used two pathway‐focused RT‐PCR gene arrays (“wound healing” and “neurogenesis”) to evaluate tissue samples from the C2–C6 spinal cord 3 days after a C3/C4 hemi‐crush injury (C3Hc). Based on the gene array results, specific genes were selected for RT‐qPCR evaluation using species‐specific primers. The results supported our hypothesis by showing increased inflammation and fibrosis related gene expression (Serpine 1, Plau, and Timp1) in Mus as compared to Acomys (p < .05). RT‐qPCR also showed enhanced stem cell and axonal guidance related gene expression (Bmp2, GDNF, and Shh) in Acomys compared to Mus (p < .05). Immunohistochemical evaluation of the spinal lesion at 4 weeks postinjury indicated less collagen IV immunostaining in Acomys (p < .05). Glial fibrillary acidic protein (GFAP) and ionized calcium binding adaptor molecule 1(IBA1) immunostaining indicated morphological differences in the appearance of astrocytes and macrophages/microglia in Acomys. Collectively, the molecular and histologic results support the hypothesis that Acomys has reduced spinal inflammation and fibrosis following SCI. We suggest that Acomys may be a useful comparative model to study adaptive responses to SCI.
Photoelectrochemical Cells for Artificial Photosynthesis: Alternatives to Water Oxidation
Authors: Ru Ng Andrew Yun , Boruah Bhanupriya , Chin Kek Foo , Modak Jayant M. , Soo Han Sen 
Published: December 2019

AbstractPhotoelectrochemical cells have been used as one of the most common artificial photosynthetic approaches to mimic natural photosynthetic water splitting reactions. However, despite the tremendous advances made to improve the affordability and efficiency of photoelectrochemical water splitting, it is still not an economically feasible method to produce solar fuels currently since only the H2 evolving reduction half‐reaction generates valuable fuels. Therefore, in this review, we intend to highlight other underexplored substrates and reactions for producing solar fuels in photoelectrochemical cells, as well as alternative architectures including temporally independent and biohybrid systems. We show that besides water oxidation, electrocatalytic or photoredox reactions for pollutant degradation, biomass valorization, and organic chemical synthesis can be or have been successfully adapted for photoelectrochemical cells, thus offering a virtually infinite number of possibilities for artificial photosynthetic applications which generate valuable products in both the reduction and oxidation half reactions.
Chi‐squared automatic interaction detector analysis on a choice experiment: An evaluation of responsible initiatives on consumers' purchasing behavior
Authors: Boccia Flavio , Sarnacchiaro Pasquale 
Published: December 2019

AbstractCorporate social responsibility linked to consumer's behavior is a topic increasingly felt during the last years. By administering a questionnaire to consumers, the aim of the present research is to study impacts of responsible initiatives on consumers' purchasing behavior and, besides, possible willingness to pay higher prices for good practice foods. The investigation was conducted through a choice experiment, considering a representative sample of more than 1,660 families, selected on a functional relation to the objectives of the research in the major Italian cities. So the main goal is to explore consumers' preferences linked to business responsible initiatives: Data were analyzed performing a logistic regression analysis and, in order to perform the segmentation of choice, an analysis based on the chi‐squared automatic interaction detector procedure was carried out, using variables explained in the logistic regression. The conclusions are very significant and can be considered also a matter for further discussion.
Water disclosure in the mining sector: An assessment of the credibility of sustainability reports
Authors: Talbot David , Barbat Guillaume 
Published: December 2019

AbstractSustainable water resource management is a major challenge for mining companies. The objective of this article is to analyze the credibility of the information disclosed by companies in this sector as well as the strategies used to justify their water performance. To meet this objective, a qualitative content analysis of 58 Global Reporting Initiative (GRI; G4) reports was carried out. This article demonstrates a strong propensity for mining companies to disclose information that does not comply with the GRI guidelines. Moreover, the use of external verification has no impact on the quality of the information disclosed. This study also highlights several neutralization and obfuscation techniques used to justify negative information related to water performance. The results of this study have important managerial implications, particularly with regard to the effectiveness of reporting compliance with GRI standards.
Regioselective β‐Arylation of α‐Angelica Lactone through Isomerization/Addition under Mild Conditions
Authors: Zhuo Kai‐Feng , Yu Shang‐Hai , Gong Tian‐Jun , Fu Yao 
Published: December 2019

AbstractThe conversion of biomass‐based platform molecules into various high‐value chemicals greatly promotes the utilization of renewable biomass resources. Herein, an example of Rh‐catalyzed β‐arylation of levulinic‐acid‐derived α‐angelica lactone was reported, providing the γ‐lactone‐structure products with high regioselectivity. Both arylboronic and alkenylboronic acids could be applied in this transformation. This reaction tolerated a variety of synthetically important functional groups. Moreover, the obtained γ‐lactone products could be readily converted to high‐value products such as 1,4‐diols and γ‐methoxy‐carboxylates.
Some statistical consideration in transcriptome‐wide association studies
Authors: Xue Haoran , Pan Wei ,   for the Alzheimer's Disease Neuroimaging Initiative
Published: December 2019

AbstractThe methodology of transcriptome‐wide association studies (TWAS) has become popular in integrating a reference expression quantitative trait (eQTL) data set with an independent main GWAS data set to identify (putatively) causal genes, shedding mechanistic insights to biological pathways from genetic variants to a GWAS trait mediated by gene expression. Statistically TWAS is a (two‐sample) 2‐stage least squares (2SLS) method in the framework of instrumental variables analysis for causal inference: in Stage 1 it uses the reference eQTL data to impute a genes expression for the main GWAS data, then in Stage 2 it tests for association between the imputed gene expression and the GWAS trait; if an association is detected in Stage 2, a (putatively) causal relationship between the gene and the GWAS trait is claimed. If a nonlinear model or a generalized linear model (GLM) is fitted in Stage 2 (e.g., for a binary GWAS trait), it is known that using only imputed gene expression, as in standard TWAS, in general does not lead to a consistent (i.e., asymptotically unbiased) estimate for the causal effect; accordingly, a variation of 2SLS, called two‐stage residual inclusion (2SRI), has been proposed to yield better estimates (e.g., being consistent under suitable conditions). Our main goal is to investigate whether it is necessary or even better to apply 2SRI, instead of the standard 2SLS. In addition, due to the use of imputed gene expression (i.e., with measurement errors), it is known that in general some correction to the standard error estimate of the causal effect estimate has to be applied, while in the standard TWAS no correction is applied. Is this an issue? We also compare one‐sample 2SLS with two‐sample 2SLS (i.e., the standard TWAS). We used the Alzheimer's Disease Neuroimaging Initiative (ADNI) data and simulated data mimicking the ADNI data to address the above questions. At the end, we conclude that, in practice with the large sample sizes and small effect sizes of genetic variants, the standard TWAS performs well and is recommended.
Integrating germline and somatic genetics to identify genes associated with lung cancer
Authors: Pattee Jack , Zhan Xiaowei , Xiao Guanghua , Pan Wei 
Published: December 2019

AbstractGenome‐wide association studies (GWAS) have successfully identified many genetic variants associated with complex traits. However, GWAS experience power issues, resulting in the failure to detect certain associated variants. Additionally, GWAS are often unable to parse the biological mechanisms of driving associations. An existing gene‐based association test framework, Transcriptome‐Wide Association Studies (TWAS), leverages expression quantitative trait loci data to increase the power of association tests and illuminate the biological mechanisms by which genetic variants modulate complex traits. We extend the TWAS methodology to incorporate somatic information from tumors. By integrating germline and somatic data we are able to leverage information from the nuanced somatic landscape of tumors. Thus we can augment the power of TWAS‐type tests to detect germline genetic variants associated with cancer phenotypes. We use somatic and germline data on lung adenocarcinomas from The Cancer Genome Atlas in conjunction with a meta‐analyzed lung cancer GWAS to identify novel genes associated with lung cancer.
Consumer perceptions of community pharmacy‐based promotion of mental health and well‐being
Authors: Hall Bethany , Kelly Fiona , Wheeler Amanda J. , McMillan Sara S. 
Published: December 2019

AbstractIssue addressedWith nearly half of all Australians likely to experience a mental illness, increasing community‐based mental health promotion is warranted. Community pharmacies are accessible health care destinations that effectively provide a range of public health services. This study explored consumer opinions of mental health promotion in the community pharmacy setting, the activities they have observed and the perceived role/s of pharmacy staff in this area.MethodsA survey was informed by five interviews with pharmacy consumers and a literature review. Adult pharmacy consumers were recruited nationwide via a Research Panel company between December 2018 and January 2019. Survey data were descriptively analysed and associations confirmed by chi‐square analysis.ResultsData were analysed from 537 of the 577 respondents; 34.3% of participants had a lived experience of mental illness. Just under a quarter of participants (23.3%) had observed mental health promotion in community pharmacy. Pharmacy was viewed as a suitable environment for this promotion by most respondents (n = 446/516), particularly those with lived experience, with a preference for in‐store leaflets, posters and linking with existing national mental health organisations/campaigns. Lack of privacy and the busy pharmacy environment were identified as barriers for promotion in this setting.ConclusionThere is a clear potential for mental health promotion within community pharmacies, although the uptake and impact of such activities require further investigation.So what?These findings highlight a missed opportunity for pharmacists to engage with consumers about mental health and well‐being, even though community pharmacies are accessible health care destinations.