bluuebunny/crossref_metadata_2025_split huggingface dataset:
Sparse common and distinctive covariates regression
Authors: Park Soogeun , Ceulemans Eva , Van Deun Katrijn 
Published: July 2020

AbstractHaving large sets of predictors from multiple sources concerning the same observation units and the same criterion is becoming increasingly common in chemometrics. When analyzing such data, chemometricians often have multiple objectives: prediction of the criterion, variable selection, and identification of underlying processes associated to individual predictor sources or to several sources jointly. Existing methods offer solutions regarding the first two aims of uncovering the predictive mechanisms and relevant variables therein for a single block of predictor variables, but the challenge of uncovering joint and distinctive predictive mechanisms and the relevant variables therein in the multisource setting still needs to be addressed. To this end, we present a multiblock extension of principal covariates regression that aims to find the complex mechanisms in which several or single sources may be involved; taken together, these mechanisms predict an outcome of interest. We call this method sparse common and distinctive covariates regression (SCD‐CovR). Through a simulation study, we demonstrate that SCD‐CovR provides competitive solutions when compared with related methods. The method is also illustrated via an application to a publicly available dataset.
Conformational Sensing by a Mammalian Olfactory Receptor
Authors: Liu Min Ting , Na Mihwa , Li Yadi , Biscoe Mark R. , Ryan Kevin 
Published: July 2020

AbstractTo identify odors, the mammalian nose deploys hundreds of olfactory receptors (ORs) from the rhodopsin‐like class of the G protein‐coupled receptor superfamily. Odorants having multiple rotatable bonds present a problem for the stereochemical shape‐based matching process assumed to govern the sense of smell through OR–odorant recognition. We conformationally restricted the carbon chain of the odorant octanal to ask whether an OR can respond differently to different odorant conformations. By using calcium imaging to monitor signal transduction in sensory neurons expressing the mouse aldehyde OR, Olfr2, we found that the spatial position of the C7 and C8 carbon atoms of octanal, in relation to its −CHO group, determines whether an aliphatic aldehyde functions as an agonist, partial agonist or antagonist. Our experiments provide evidence that an odorant can manipulate an OR through its intrinsic conformational repertoire, in unexpected analogy to the photon‐controlled aldehyde manipulation observed in rhodopsin.
Transition‐Metal‐Mediated Functionalization of White Phosphorus
Authors: Hoidn Christian M. , Scott Daniel J. , Wolf Robert 
Published: July 2020

AbstractRecently there has been great interest in the reactivity of transition‐metal (TM) centers towards white phosphorus (P4). This has ultimately been motivated by a desire to find TM‐mediated alternatives to the current industrial routes used to transform P4 into myriad useful P‐containing products, which are typically indirect, wasteful, and highly hazardous. Such a TM‐mediated process can be divided into two steps: activation of P4 to generate a polyphosphorus complex TM‐Pn, and subsequent functionalization of this complex to release the desired phosphorus‐containing product. The former step has by now become well established, allowing the isolation of many different TM‐Pn products. In contrast, productive functionalization of these complexes has proven extremely challenging and has been achieved only in a relative handful of cases. In this review we provide a comprehensive summary of successful TM‐Pn functionalization reactions, where TM‐Pn must be accessible by reaction of a TM precursor with P4. We hope that this will provide a useful resource for continuing efforts that are working towards this highly challenging goal of modern synthetic chemistry.
Escaping from Flatland: Stereoconvergent Synthesis of Three‐Dimensional Scaffolds via Ruthenium(II)‐Catalyzed Noyori–Ikariya Transfer Hydrogenation
Authors: Cotman Andrej Emanuel 
Published: July 2020

AbstractNoyori–Ikariya‐type ruthenium(II)‐catalysts for asymmetric transfer hydrogenation (ATH) have been known for 25 years and have proved as a well‐behaved and user‐friendly platform for the synthesis of chiral secondary alcohols. A progress has been made in the past five years in understanding the asymmetric reduction of complex ketones, where up to four stereocenters can be controlled in a single chemical transformation. Intriguing multi‐chiral molecular architectures are therefore available in few well understood and robust synthetic steps from commercially available building blocks and possess handles for additional functionalization. The aim of this Review is to showcase the availability of three‐dimensional scaffolds and homochiral lead‐like compounds via ATH and inspire their direct use in drug discovery endeavors. Basic mechanistic insights are provided to demystify the stereo‐chemical outcomes, as well as examples of diastereoselective transformations of enantiopure alcohols to give a feeling of how these rigid non‐planar molecules can be further elaborated.
Fluorogenic Protein Probes with Red and Near‐Infrared Emission for Genetically Targeted Imaging**
Authors: Bachollet Sylvestre P. J. T. , Addi Cyril , Pietrancosta Nicolas , Mallet Jean‐Maurice , Dumat Blaise 
Published: July 2020

AbstractFluorogenic probes are important tools to image proteins with high contrast and no wash protocols. In this work, we rationally designed and synthesized a small set of four protein fluorogens with red or near‐infrared emission. The fluorophores were characterized in the presence of albumin as a model protein environment and exhibited good fluorogenicity and brightness (fluorescence quantum yield up to 36 %). Once conjugated to a haloalkane ligand, the probes reacted with the protein self‐labeling tag HaloTag with a high fluorescence enhancement (up to 156‐fold). The spectroscopic properties of the fluorogens and their reaction with HaloTag were investigated experimentally in vitro and with the help of molecular dynamics. The two most promising probes, one in the red and one in the near‐infrared range, were finally applied to image the nucleus or actin in live‐cell and in wash‐free conditions using fluorogenic and chemogenetic targeting of HaloTag fusion proteins.
Research on product color design decision driven by brand image
Authors: Zhang Xinxin , Yang Minggang , Su Jianning , Yang Wenjin , Qiu Kai 
Published: July 2020

AbstractAs one of the most important visual characteristics in a product system, color can arouse the user's emotional demands quickly. Due to the complexity of the user's emotional needs mining process, it can be expressed by color image adjectives. Meanwhile, product color trends that meet the user's emotional demands may help decision makers to anticipate a new market positioning and reduce the blindness in the product color design. In this study, the Gray theory combined with the Kansei engineering was used to mine the macro and microscopic factors in product color design decision process based on the product color brand image. The results showed that the constructed method could be used to guide the product color design that was to meet the user's emotional needs comprehensively and quickly. The method solved the problems that exist in the current product color trend prediction research and improved the accuracy of the correlation mining between product color design elements and brand image. Lastly, the color design of the mid‐range sedan was taken as an example to prove the feasibility of the research approach. This is a new attempt to guide product color design decisions in two aspects, one is known from the results of product color trends quantitative prediction, and the other one comes from the correlation calculation between product color design elements and brand image.
Towards Accurate Predictions of Proton NMR Spectroscopic Parameters in Molecular Solids
Authors: Dračínský Martin , Vícha Jan , Bártová Kateřina , Hodgkinson Paul 
Published: July 2020

AbstractThe factors contributing to the accuracy of quantum‐chemical calculations for the prediction of proton NMR chemical shifts in molecular solids are systematically investigated. Proton chemical shifts of six solid amino acids with hydrogen atoms in various bonding environments (CH, CH2, CH3, OH, SH and NH3) were determined experimentally using ultra‐fast magic‐angle spinning and proton‐detected 2D NMR experiments. The standard DFT method commonly used for the calculations of NMR parameters of solids is shown to provide chemical shifts that deviate from experiment by up to 1.5 ppm. The effects of the computational level (hybrid DFT functional, coupled‐cluster calculation, inclusion of relativistic spin‐orbit coupling) are thoroughly discussed. The effect of molecular dynamics and nuclear quantum effects are investigated using path‐integral molecular dynamics (PIMD) simulations. It is demonstrated that the accuracy of the calculated proton chemical shifts is significantly better when these effects are included in the calculations.
Metabarcoding unsorted kick‐samples facilitates macroinvertebrate‐based biomonitoring with increased taxonomic resolution, while outperforming environmental DNA
Authors: Pereira‐da‐Conceicoa Lyndall , Elbrecht Vasco , Hall Andie , Briscoe Andrew , Barber‐James Helen , Price Benjamin 
Published: July 2020

AbstractWhile previous studies have highlighted the potential of DNA‐based methods for the biomonitoring of freshwater macroinvertebrates, a limited number have investigated homogenization of bulk samples that include debris, in order to reduce sample‐processing costs. This study explores the use of several DNA‐based survey methods for water quality and biodiversity assessment in South Africa, comparing morphological and molecular‐based identification of freshwater macroinvertebrates at the family level and the level of molecular operational taxonomic units (mOTUs). Seven sites were studied across three rivers with four different sample types collected per site: a standard SASS biomonitoring sample split into a picked sample (also used for morphological identification) and a leftover debris sample; a more intensive‐search comprehensive sample; and a filtered water eDNA sample. DNA‐based methods recovered higher diversity than morphology, but did not always recover the same taxa, even at the family level. Regardless of the differences in SASS taxon scores, most DNA‐based methods, except a few eDNA samples, returned the same water quality assessment category as the standard morphology‐based assessment. Homogenized comprehensive samples recovered more freshwater invertebrate diversity than all other methods, suggesting the standardized SASS method overlooks taxa. The eDNA samples recovered more diversity than any other method; however, 90% of the reads were nontarget and as a result eDNA recovered the lowest target (macroinvertebrate) diversity. However, eDNA did find some target taxa that all other methods failed to detect. This study shows that unsorted bulk samples have the potential to be used for water quality biomonitoring, providing higher diversity estimates for macroinvertebrates than either SASS picked or eDNA samples. These results also show the value of incorporating DNA‐based approaches into existing South African metrics, providing additional taxonomic resolution to develop more refined metrics for biodiversity management.
Rational Design of Titanium Carbide MXene Electrode Architectures for Hybrid Capacitive Deionization
Authors: Buczek Samantha , Barsoum Michael L. , Uzun Simge , Kurra Narendra , Andris Ryan , Pomerantseva Ekaterina , Mahmoud Khaled A. , Gogotsi Yury 
Published: July 2020

Intercalation redox materials have shown great promise for efficient water desalination due to available faradaic gallery sites. Symmetric capacitive deionization (CDI) cells previously demonstrated using MXenes were often limited in their salt adsorption capacity (SAC) and voltage window of operation. In this study, current collector‐ and binder‐free Ti3C2Tx MXene electrode architectures are designed with porous carbon as the positive electrode to demonstrate hybrid CDI (HCDI) operation. Furthermore, MXene current collectors are fabricated by employing a scalable doctor blade coating technique and subsequently spray coating a layer of a small flake MXene dispersion. Hydrophilic redox‐active galleries of MXenes are capable of intercalating a variety of aqueous cations including Na+, K+, and Mg2+ ions, showing volumetric capacitances up to 250 F cm‐3. As a result, a salt removal capacity of 39 mg g‐1 with decent cycling stability is achieved. This study opens new avenues for developing freestanding, binder‐ and additive‐free MXene electrodes for HCDI applications.
Computational fluid dynamics modeling of ibuprofen removal using a hollow fiber membrane contactor
Authors: Qatezadeh Deriss Ali , Langari Sepideh , Taherian Mostafa 
Published: July 2020

AbstractIn this study, modeling and simulation of removing a common pharmaceutical contaminant by a hollow fiber membrane contactor (HFMC) were carried out. For this purpose, a model was presented for separation of ibuprofen from wastewater in the membrane contactor. The suggested model was developed by coupling the mass and momentum equations. The partial differential equations (PDEs) and the corresponding boundary conditions of the model were solved using the computational fluid dynamics (CFD) techniques. The results showed that the predictions of this model were in close agreement with experimental data obtained from the literature. Moreover, the effects of different design and operating parameters on the removal of ibuprofen were studied. The simulation results revealed that the removal of ibuprofen was increased by increasing the membrane porosity and the length of fibers. The ibuprofen removal efficiency was also enhanced up to 93.2 and 90.2% by increasing the inner radius and the number of fibers from 110 to 145μm and 3,000 to 15,000, respectively. As a result, this study illustrates the successful development of the CFD model for prediction of ibuprofen removal using HFMC according to which removal efficiency of more than 95% was achieved.
Oxidation kinetics of water contaminants: New insights from artificial intelligence
Authors: Keivanimehr Farhad , Baghban Alireza , Habibzadeh Sajjad , Mohaddespour Ahmad , Esmaeili Amin , Tajammal Munir Muhammad , Saeb Mohammad Reza 
Published: July 2020

AbstractDegradation of water contaminants through the advanced oxidation processes (AOP) has become the focus of strategists of environmental science and technology. Hydroxyl radicals are regarded as promising oxidants for the efficient decomposition of the organic contaminants. Nevertheless, understanding and monitoring the kinetics of the hydroxyl radical reaction has remained cumbersome to be deciphered by the aid of mathematical and statistical analyses. Herein, a new stochastic gradient boosting (SGB) decision tree technique based on the quantitative structure–property relationship (QSPR) method was developed to model and capture an image of the degradation rate constant of the hydroxyl radicals. An artificial model was constructed, trained, and tested on the bedrock of 457 different cases of water contaminants from 27 chemical structures. Several statistical techniques, including outlier detection, regression, sensitivity, and error analyses were served to validate the reliability of the proposed model. The outcomes showed that the developed model could appropriately estimate the logarithmic hydroxyl radical rate constants of numerous water contaminants with the promising R‐squared of 0.97, and a quite low mean absolute relative error of 0.86%. Moreover, a sensitivity analysis revealed that Burden eigenvalue was found to be the most effective parameter as the input of the model. Finally, a comparison study was performed between the proposed QSPR and the models previously suggested, where the superiority of the present model was uncovered.
Exergy analysis of hydrogen production from manipueira biogas
Authors: Madeira Jonni Guiller Ferreira , de Oliveira Elizabeth Mendes , Springer Marcus Val , da Conceição Layla Theodoro , Delgado Angel Ramon Sanchez 
Published: July 2020

AbstractThe use of hydrogen as clean energy has been becoming more attractive, because it is the most abundant element in the universe, the lightest fuel and richest in energy per unit mass. Cassava is a commodity of great importance in several underdeveloped countries, where its products and by‐products are of great importance in the food chain of these nations. Thus, the possibility of produce hydrogen from cassava wastewater (manipueira) not only recover the energy contained in cassava wastes but also eliminate most of the hydrocyanic acid contamination problems. The aim of this study is to perform the exergy analysis of hydrogen production by steam reforming from different biogases and analyze the hydrogen production in many different scenarios, showing that cassava wastewater has great potential for hydrogen production. Four different types of methane concentration were studied: 70.25, 75.5, 80.9, and 97.14%. The exergy analysis of the process and the production of hydrogen were calculated through simulation of the process using HYSYS software version 8.0. The results from these analyzes showed this is an alternative environmentally attractive and adding values to the cassava supply chain.
A principal component approach to improve association testing with polygenic risk scores
Authors: Coombes Brandon J. , Ploner Alexander , Bergen Sarah E. , Biernacka Joanna M. 
Published: July 2020

AbstractPolygenic risk scores (PRSs) have become an increasingly popular approach for demonstrating polygenic influences on complex traits and for establishing common polygenic signals between different traits. PRSs are typically constructed using pruning and thresholding (P+T), but the best choice of parameters is uncertain; thus multiple settings are used and the best is chosen. Optimization can lead to inflated Type I error. Permutation procedures can correct this, but they can be computationally intensive. Alternatively, a single parameter setting can be chosen a priori for the PRS, but choosing suboptimal settings results in loss of power. We propose computing PRSs under a range of parameter settings, performing principal component analysis (PCA) on the resulting set of PRSs, and using the first PRS–PC in association tests. The first PC reweights the variants included in the PRS to achieve maximum variation over all PRS settings used. Using simulations and a real data application to study PRS association with bipolar disorder and psychosis in bipolar disorder, we compare the performance of the proposed PRS–PCA approach with a permutation test and an a priori selected p‐value threshold. The PRS–PCA approach is simple to implement, outperforms the other strategies in most scenarios, and provides an unbiased estimate of prediction performance.
Next‐Generation Immunosequencing Reveals Pathological T‐Cell Architecture in Autoimmune Hepatitis
Authors: Schultheiß Christoph , Simnica Donjete , Willscher Edith , Oberle Anna , Fanchi Lorenzo , Bonzanni Nicola , Wildner Nils H. , Schulze Zur Wiesch Julian , Weiler‐Normann Christina , Lohse Ansgar W. , Binder Mascha 
Published: July 2020

Background and Aims
Autoimmune hepatitis (AIH) is a chronic liver disease that regularly relapses when immunosuppression is tapered. It is thought to be driven by T‐cells, whereas the etiologic impact of an apparently deregulated B lineage system, as evidenced by hypergammaglobulinemia and autoantibodies, remains elusive. We set out to investigate T and B cell repertoires supporting chronic inflammation in AIH.

Approach and Results
T and B cell receptor (TCR/BCR) and human leukocyte antigen (HLA) next‐generation immunosequencing were used to record immune signatures from a cohort of 60 patients with AIH and disease controls. Blood and liver B lineage immune metrics were not indicative of a dominant directional antigen selection apart from a slight skewing of IGHV
‐J genes. More importantly, we found strong AIH‐specific TRBV‐J skewing not attributable to the HLA‐DRB1 specificities of the cohort. This TCR repertoire bias was generated as a result of peripheral T cell (de)selection and persisted in disease remission. Using a clustering algorithm according to antigenic specificity, we identified liver TCR clusters that were shared between patients with AIH but were absent or deselected in patients with other liver pathologies.

Conclusions
Patients with AIH show profound and persisting T‐cell architectural changes that may explain high relapse rates after tapering immunosuppression. Liver T‐cell clusters shared between patients may mediate liver damage and warrant further study.
Synthesis and Biological Evaluation of Iodinated Fidaxomicin Antibiotics
Authors: Dorst Andrea , Shchelik Inga S. , Schäfle Daniel , Sander Peter , Gademann Karl 
Published: July 2020

AbstractFidaxomicin (1, tiacumicin B, lipiarmycin A3) is a marketed antibiotic that is used in the treatment of Clostridium difficile infections. Based on the analysis of a cryo‐EM structure of fidaxomicin binding to its target enzyme (RNA‐polymerase), a cation‐π interaction of the aromatic moiety with an arginine residue was identified. Therefore, the variation of the substituents and concurrently changing the electronic properties of the aryl moiety represents an interesting strategy in the search for new fidaxomicin analogs. Herein, we report the first semisynthetic access to new fidaxomicin analogs with varying halogen substituents through a Pd‐catalyzed hydrodechlorination reaction. Subsequent iodination gave access to the first iodo‐fidaxomicin derivatives, which matched or improved antibacterial properties compared to fidaxomicin against Mycobacterium tuberculosis and Staphylococcus aureus ATCC 29213.
Investigating the effect of various fin geometries on the thermal performance of a heat sink under natural convection
Authors: Hameed Vinous M. , Hussein Maha A. , Dhaiban Hussein T. 
Published: July 2020

AbstractExperimentally investigates heat dissipation by different longitudinal fins fitted to a cylindrical heat sink under natural convection conditions. Five aluminum fin configurations at base temperatures (70°C, 85°C, 100°C, and 115°C) were studied. The first fin was plain (fin1), while   second fin had a triangular edge (fin2). The rest fins have the same triangular edge but with six 1cm circular perforations near the edge (fin3). While the perforations in fin4 were in the middle longitudinal fin length. The last fin (fin5) had twelve 0.5 cm circular perforations distributed into two columns. The measurements were validated with theoretical correlation with an acceptable deviation. The results showed that fin2, fin3, fin4, and fin5 dissipate more heat by 2.4%, 8.7%, 11.4%, and 5% than the flat fin with 9.8%, 11.85%, 11.85%, and 10.82% weight reduction, respectively. The heat transfer coefficient enhanced by 7.98%, 16.81%, 12.35%, and 5.44% for fin5, fin4, fin3, and fin2, respectively. Large circular perforation was more effective to dissipate heat especially when located near the heat source as in fin4 which gives the best heat dissipation with more weight reduction. The proposed fins efficiency were greater than 92%.