bluuebunny/crossref_metadata_2025_split huggingface dataset:
3‐Dimensional printing to predict paravalvular regurgitation after transcatheter aortic valve replacement
Authors: Reiff Christopher , Zhingre Sanchez Jorge D. , Mattison Lars M. , Iaizzo Paul A. , Garcia Santiago , Raveendran Ganesh , Gurevich Sergey 
Published: February 2020

AbstractBackgroundThere is no effective method to predict paravalvular regurgitation prior to transcatheter aortic valve replacement (TAVR).MethodsWe retrospectively analyzed pre‐TAVR computed tomography (CT) scans of 20 patients who underwent TAVR for severe, calcific aortic stenosis and subsequently printed 3‐dimensional (3D) aortic root models of each patient. Models were printed using Ninjaflex thermoplastic polyurethane (TPU) (Ninjatek Manheim, PA) and TPU 95A (Ultimaker, Netherlands) on Ultimaker 3 Extended 3D printer (Ultimaker, Netherlands). The models were implanted at nominal pressure with same sized Sapien balloon‐expandable frames (Edwards Lifesciences, CA) as received in‐vivo. Ex‐vivo implanted TAVR models (eTAVR) were scanned using Siemens SOMATOM flash dual source CT (Siemens, Malvern, PA) and then analyzed with Mimics software (Materialize NV, Leuven, Belgium) to evaluate relative stent appositions. eTAVR were then compared to post‐TAVR echocardiograms for each patient to assess for correlations of identified and predicted paravalvular leak (PVL) locations.ResultsA total of 20 patients (70% male) were included in this study. The median age was 77.5 (74–83.5) years. Ten patients were characterized to elicit mild (9/10) or moderate (1/10) PVL, and 10 patients presented no PVL. In patients with echocardiographic PVL, eTAVR 3D model analyses correctly identified the site of PVL in 8/10 cases. In patients without echocardiographic PVL, eTAVR 3D model analyses correctly predicted the lack of PVL in 9/10 cases.Conclusion3D printing may help predict the potential locations of associated PVL post‐TAVR, which may have implications for optimizing valve selection and sizing.
Changes in quality of life in patients with low‐flow aortic stenosis undergoing transcatheter aortic valve replacement
Authors: Ahmed Aisha , Alsidawi Said , Bae Richard , Cavalcante Joao , Fukui Miho , Gössl Mario , Sorajja Paul , Garcia Santiago 
Published: February 2020

AbstractBackgroundWe sought to quantify and compare changes in quality of life measures after transcatheter aortic valve replacement (TAVR) in patients with low‐flow (LF) and normal‐flow (NF) aortic stenosis (AS).MethodsWe included 297 patients treated with TAVR at Abbott Northwestern Hospital from January 2015 to October 2017. Health status was assessed at baseline and 30 days post‐procedure using the Kansas City Cardiomyopathy Questionnaire 12 (KCCQ‐12). Overall (KCCQ‐OS) and domain‐specific (physical limitation, symptom frequency, quality of life, and social limitation) scores were compared in three subsets of patients as defined by stroke volume index (≤ or >35 ml/m2), ejection fraction (EF) (≤ or >40%), and mean gradient (≤ or >40 mmHg).ResultsOf the 297 patients included, 129 (43%) had NF high‐gradient (NF AS group) and 168 (56%) had LF severe AS, including 25 (8%) with low EF (8%) (“Classical” low‐flow low‐gradient LEF [LF‐LG‐LEF] group) and 143 (48%) with preserved EF (“Paradoxical” LF‐LG group). At baseline, patients with LF‐LG‐LEF AS had more severe impairment in symptoms frequency (p = .06) but similar KCCQ‐OS. At 1‐month after TAVR, all groups had moderate improvements in quality of life (Delta KCCQ‐OS: “Classical” LF‐LG‐LEF 18 ± 21, paradoxical AS 14 ± 18, and NF AS 15 ± 16, p = .57). During a median follow‐up time of 2.4 years, there was no difference in mortality (p = .34) but patients with paradoxical LF‐LG AS had a higher risk of rehospitalization for heart failure (p = .01).ConclusionsPatients with LF severe AS derive significant improvements in quality of life measures after TAVR, indistinguishable from patients with NF AS.
Zearalenone‐malonyl‐glucosides as phase II metabolites in plant cell suspension cultures
Authors: Kohn Beate N. , Bunzel Mirko 
Published: February 2020

AbstractBackground and objectivesConjugation of mycotoxins in the phase II metabolism of plants results in modified mycotoxins such as glucosides and malonyl‐glucosides. However, malonyl‐glucosides have not yet been completely elucidated for zearalenone (ZEN). Thus, the aim of this study was to produce and isolate malonyl‐glucosides of ZEN for an unambiguous identification by NMR spectroscopy.FindingsZearalenone was incubated in plant cell suspension cultures of wheat, soy, and tobacco, and phase II metabolites were analyzed by using LC‐DAD‐MS, ‐HRMS, and NMR spectroscopy. Four main metabolites of ZEN were detected in the cell extracts and identified as two glucosides (attached in positions 14 and 16) and their 6´‐malonyl derivatives.ConclusionsZearalenone‐malonyl‐glucosides should be incorporated in future analyses of modified mycotoxins because of their potential relevance for food and feed safety.Significance and noveltyFor the first time, the structures of the two malonyl‐glucosides of ZEN were unambiguously identified by NMR spectroscopy after preparative isolation as 14‐O‐(6’‐O‐malonyl‐β‐D‐glucopyranosyl)ZEN and 16‐O‐(6’‐O‐malonyl‐β‐D‐glucopyranosyl)ZEN.
Boosting the Oxygen Reduction Performance via Tuning the Synergy between Metal Core and Oxide Shell of Metal−Organic Frameworks‐Derived Co@CoOx
Authors: Wang Hao , Kou Rong‐Hui , Jin Qiu , Liu Yu‐Zi , Yin Feng‐Xiang , Sun Cheng‐Jun , Wang Liang , Ma Zhi‐Yuan , Ren Yang , Liu Ning , Chen Biao‐Hua 
Published: February 2020

AbstractCo core@Co oxide shell (Co@CoOx) catalysts represent a large family with promising oxygen reduction reaction (ORR) catalytic activity. However, inadequate understanding of Co@CoOx synergy prohibits further pursuit of catalytic performance enhancement. Herein, a Co zeolitic−imidazolate framework was converted into metallic Co, followed by controlled air treatment to form Co@CoOx. The composition and structure evolution as a function of air treatment temperature were studied thoroughly through conventional and synchrotron (both ex‐situ and in‐situ) characterizations, confirming the coexistence of CoO and Co3O4 in the shell. The optimal catalyst showed an ORR half‐wave potential of 0.87 V (vs. RHE) in an alkaline half‐cell and delivered high discharge capacity in an aprotic Li−O2 battery (7,124 mAh gCat+C−1) and an aqueous Zn−air battery (694 mAh gZn−1) with good performance retention after durability test. Modeling simulation and density functional theory calculation confirmed the charge donation from metal core to oxide shell and shed light on new insights of how metal@metal oxide synergy impacted the ORR via tuning the charge conductivity, oxygen affinity and intermediate transfer pathway. This work opens up a venue to boost ORR catalytic activity from an interfacial synergy perspective.
Comparison of variable selection methods in partial least squares regression
Authors: Mehmood Tahir , Sæbø Solve , Liland Kristian Hovde 
Published: February 2020

AbstractThrough the remarkable progress in technology, it is getting easier and easier to generate vast amounts of variables from a given sample. The selection of variables is imperative for data reduction and for understanding the modeled relationship. Partial least squares (PLS) regression is among the modeling approaches that address high throughput data. A considerable list of variable selection methods has been introduced in PLS. Most of these methods have been reviewed in a recently conducted study. Motivated by this, we have therefore conducted a comparison of available methods for variable selection within PLS. The main focus of this study was to reveal patterns of dependencies between variable selection method and data properties, which can guide the choice of method in practical data analysis. To this aim, a simulation study was conducted with data sets having diverse properties like the number of variables, the number of samples, model complexity level, and information content. The results indicate that the above factors like the number of variables, number of samples, model complexity level, information content and variant of PLS methods, and their mutual higher‐order interactions all significantly define the prediction capabilities of the model and the choice of variable selection strategy.
Selective Catalytic Synthesis of 1,2‐ and 8,9‐Cyclic Limonene Carbonates as Versatile Building Blocks for Novel Hydroxyurethanes
Authors: Maltby Katarzyna A. , Hutchby Marc , Plucinski Pawel , Davidson Matthew G. , Hintermair Ulrich 
Published: February 2020

AbstractThe selective catalytic synthesis of limonene‐derived monofunctional cyclic carbonates and their subsequent functionalisation via thiol–ene addition and amine ring‐opening is reported. A phosphotungstate polyoxometalate catalyst used for limonene epoxidation in the 1,2‐position is shown to also be active in cyclic carbonate synthesis, allowing a two‐step, one‐pot synthesis without intermittent epoxide isolation. When used in conjunction with a classical halide catalyst, the polyoxometalate increased the rate of carbonation in a synergistic double‐activation of both substrates. The cis isomer is shown to be responsible for incomplete conversion and by‐product formation in commercial mixtures of 1,2‐limomene oxide. Carbonation of 8,9‐limonene epoxide furnished the 8,9‐limonene carbonate for the first time. Both cyclic carbonates underwent thiol–ene addition reactions to yield linked di‐monocarbonates, which can be used in linear non‐isocyanate polyurethanes synthesis, as shown by their facile ring‐opening with N‐hexylamine. Thus, the selective catalytic route to monofunctional limonene carbonates gives straightforward access to monomers for novel bio‐based polymers.
Two Orthogonal Halogen‐Bonding Interactions Directed 2D Crystalline Supramolecular J‐Dimer Lamellae
Authors: Su Meihui , Yan Xiaosa , Guo Xia , Li Quanwen , Zhang Yushi , Li Changhua 
Published: February 2020

AbstractDye assemblies exhibit fascinating properties and performances, both of which depend critically on the mutual packing arrangement of dyes and on the supramolecular architecture. Herein, we engineered, for the first time, an intriguing chlorosome‐mimetic 2D crystalline J‐dimer lamellar structure based on halogenated dyes in aqueous media by employing two distinct orthogonal halogen‐bonding (XB) interactions. As the only building motif, antiparallel J‐dimer was formed and stabilized by single π‐stacking and dual halogen⋅⋅⋅π interactions. With two substituted halogen atoms acting as XB donors and the other two acting as acceptors, the constituent J‐dimer units were linked by quadruple highly‐directional halogen⋅⋅⋅halogen interactions in a staggered manner, resulting in unique 2D lamellar dye assemblies. This work champions and advances halogen‐bonding as a remarkably potent tool for engineering dye aggregates with a controlled molecular packing arrangement and supramolecular architecture.
Structure of heroin in a solution revealed by chiroptical spectroscopy
Authors: Králík František , Fagan Patrik , Kuchař Martin , Setnička Vladimír 
Published: February 2020

AbstractIn this work, the 3‐D structure of the well‐known opioid drug heroin in a solution was investigated. The goal was to provide a complete and detailed description of the stable conformers with their relative abundances. This knowledge is very important from the pharmaceutical and forensic point of view as it could help significantly with deeper understanding of heroin's metabolism and the development of antagonist medicines for the case of an overdose. As heroin is a chiral compound with five stereogenic centres, the methods of chiroptical spectroscopy supplemented by density functional theory (DFT) calculations were applied to study its conformations in chloroform solution. The selected chiroptical methods, namely, electronic circular dichroism (ECD) and vibrational circular dichroism (VCD), are inherently sensitive to the 3‐D structure of small‐ to medium‐sized chiral organic molecules. A thorough conformational analysis revealed four stable conformers of heroin in chloroform solution, where the conductor‐like polarizable continuum model of the solvent was used for all the calculations. The simulated ultraviolet (UV), infrared (IR), ECD, and VCD spectra were compared with the experimental ones and very good agreement was found, which enabled a detailed structure description and interpretation of the spectra. Chiroptical spectroscopy in combination with DFT calculations proved to be a very sensitive tool for the analysis of the 3‐D structure of heroin in a solution in contrast with conventional spectroscopic methods. Especially, the application of VCD seems to be a promising approach for monitoring structural changes, for instance, those caused by solvents or interactions with other agents.
Comparison of polysaccharide‐based and protein‐based chiral liquid chromatography columns for enantioseparation of drugs
Authors: Fu Yandi , Borrull Francesc , Fontanals Núria , Marcé Rosa Maria 
Published: February 2020

AbstractTwo different columns—Lux Cellulose‐1 and Chiralpak CBH—were evaluated for their chiral recognition abilities for eight drugs comprising three β‐blockers, one antacid, and four cathinones in polar‐organic elution mode and reversed‐phase elution mode, respectively. The factors that affected the enantioseparation were tested and optimized to develop a suitable chiral separation method whose LC conditions are compatible with MS detection. In polar‐organic elution mode with the Lux Cellulose‐1 column, methanol and acetonitrile were tested as the main components of the mobile phase. In addition, the effects of adding isopropanol as organic modifier, acidic additives (formic acid), and basic additives (diethylamine) were evaluated. In reversed‐phase elution mode with the Chiralpak CBH column, the effect of type and concentration of organic modifier (isopropanol, acetonitrile, and methanol), the mobile phase pH (6.4 and 5.0), and buffer concentration (1mM‐20mM ammonium acetate) were evaluated. The best enantioseparation was achieved with the Chiralpak CBH column with a mobile phase composed of 5mM ammonium acetate aqueous (pH = 6.4)/methanol (95/5, v/v) at a flow rate of 0.1 mL/min and a temperature of 30°C. Under these conditions, six of eight chiral drugs were baseline separated.
Kinetic, isotherm, and thermodynamic studies of Cr(VI) removal from aqueous solution using mesoporous silica materials prepared by fly ash
Authors: An Xiao , Zhang Liming , He Yuxuan , Zhu Wenjie , Luo Yongming 
Published: February 2020

AbstractA series of mesoporous silica materials (FMD, FMT, and FMC were synthesized with DTAB, TTAB, and CTAB as template, respectively) have been prepared using fly ash as a silica resource. The as‐synthesized materials were characterized by BET, XRF, FTIR, and XPS. The results confirmed the mesoporous structure and nitrogen content to act as potential adsorbents. The adsorption properties of these materials were also investigated by batch adsorption experiments. The FMC exhibited the highest effective removal of Cr(VI) (99%). The Cr(VI) adsorption process over FMC follows the pseudo‐second‐order kinetic and Langmuir model. Thermodynamic studies revealed that the Cr(VI) adsorption by FMC was spontaneous and endothermic. The study of the adsorption mechanism showed that the removal of Cr (VI) by FMC is through electrostatic attraction and chemical reduction. The coexisting ions experiment showed that FMC had high selectivity for Cr(VI). After three regeneration cycles, the Cr(VI) removal rate of FMC adsorbent still remained about 80%. Thus, this inexpensive adsorbent (FMC) is suitable for removing Cr(VI) from discharged industrial water.
Near‐Infrared‐to‐Visible Photon Upconversion by Introducing an S−T Absorption Sensitizer into a Metal‐Organic Framework
Authors: Joarder Biplab , Mallick Arijit , Sasaki Yoichi , Kinoshita Mika , Haruki Rena , Kawashima Yusuke , Yanai Nobuhiro , Kimizuka Nobuo 
Published: February 2020

AbstractTriplet‐triplet annihilation‐based photon upconversion (TTA‐UC) of near‐infrared (NIR) light to visible light in the solid‐state remains as a great challenge due to the sensitizer aggregation that impedes the efficient triplet energy transfer. Herein, we successfully introduce a molecular sensitizer exhibiting direct singlet‐to‐triplet (S–T) absorption into a new emitter‐based metal‐organic framework (MOF) to achieve an efficient triplet sensitization and a NIR‐to‐visible TTA‐UC in the solid‐state.
Structure and Electron Transport at Metal Atomic Junctions Doped with Dichloroethylene
Authors: Fukuzumi Risa , Kaneko Satoshi , Fujii Shintaro , Nishino Tomoaki , Kiguchi Manabu 
Published: February 2020

AbstractThe front cover artwork was provided by the group of Prof. Nishino, Tokyo Institute of Technology. The image depicts the investigation of the structure and electron transport of the Au, Ag, Cu, Ni, Fe, and Pd atomic junctions doped with dichloroethylene. Read the full text of the Article at 10.1002/cphc.201900988.
GlycoBIST: A System for Automatic Glycan Profiling of a Target Protein Using Milli‐Bead Array in a Tip
Authors: Shimazaki Hiroko , Ono Ayaka , Tsuruga Masako , Ueki Aya , Koseki‐Kuno Shiori , Toyoda Takako , Saito Kozue , Sawakami Kazumi , Kariya Minoru , Segawa Osamu , Nakamura Kazuhiro , Koizuka Michinori , Kuno Atsushi 
Published: February 2020

AbstractLectin is a biomolecule that recognizes a specific part of glycans and, thus, has been used widely as a probe for glycoprotein analysis. Owing to the wide repertoire in nature combined with the recent two decades of advances in microarray technology, the multiplexed use of lectins has been widely used for glycan profiling of endogenous proteins. Because protein glycosylation is recognized as being biologically important and is expected to be a reliable disease marker, lectin microarray analysis with highly sensitive detection has been used to discover disease‐relevant glycosylation alterations. However, the conventional system is limited to research purposes; thus, its implementation in clinical settings is warranted. Here, we provide an automatic glycan profiling method using GlycoBIST. A unique array format is used for 10‐plexed lectin–glycoprotein interaction analysis on 1‐mm‐sized beads, which are arranged vertically in a capillary‐shaped plastic tip. Using a one‐boxed autopipetting machine, the whole process (including interaction, washing, and detection) is performed automatically and serially, resulting in reproducible measurements. In this article, a typical method for glycan profiling of a purified glycoprotein and the fabrication of GlycoBIST tips is explained. © 2020 by John Wiley & Sons, Inc.Basic Protocol 1: Fabrication of a GlycoBIST tipBasic Protocol 2: Automatic profiling of a target glycoprotein using GlycoBIST
Visible‐Light‐Induced Cleavage of C−S Bonds in Thioacetals and Thioketals with Iodine as a Photocatalyst
Authors: Krumb Matthias , Kammer Lisa Marie , Forster Robert , Grundke Caroline , Opatz Till 
Published: February 2020

AbstractThe front cover artwork is provided by Matthias Krumb and Sarah Susanne Part. It symbolizes the conversion of a dithiane to a ketone through joint activation of oxygen, iodine, and light. This process cracks the C–S bonds and leads to the formation of the desired ketone. Read the full text of the Communication at 10.1002/cptc.201900231.
Molecular Engineering of Pure 2D Lead‐Iodide Perovskite Solar Absorbers Displaying Reduced Band Gaps and Dielectric Confinement
Authors: Febriansyah Benny , Lekina Yulia , Ghosh Biplab , Harikesh Padinhare Cholakkal , Koh Teck Ming , Li Yongxin , Shen Zexiang , Mathews Nripan , England Jason 
Published: February 2020

AbstractPure 2D lead‐iodide perovskites typically demonstrate poor charge transport and compromised visible light absorption, relative to their 3D congeners. This hinders their potential use as solar absorbers. Herein, the systematic tuning of pyridinium‐based templating cations is reported to introduce intermolecular interactions that provide access to a series of new 2D lead‐iodide perovskites with reduced inter‐octahedral distortions (largest Pb‐(μ‐I)‐Pb bond angles of 170–179°) and very short inorganic interlayer separations (shortest I⋅⋅⋅I contacts ≤4.278–4.447 Å). These features manifest in reduced band gaps (2.35–2.46 eV) and relaxed dielectric confinement (excitonic binding energies of 130–200 meV). As a consequence, they demonstrate (more than ten‐fold) improved photo‐ and electrical conductivities relative to conventional 2D lead‐iodide perovskites, such as that templated by 2‐(1‐naphthyl)ethylammonium. Through computational studies, the origin of this behavior was shown to derive from a combination of short iodoplumbate layer separations and the aromaticity of the organic dications.
Neural network‐based routing protocol for opportunistic networks with intelligent water drop optimization
Authors: Kumaram Shubham , Srivastava Shefali , Sharma Deepak Kumar 
Published: February 2020

SummaryOpportunistic Networks (OppNets) is a system of wirelessly connected nodes in a varying network topology. Routing in OppNets is a challenge. To overcome the problem of routing, an intelligent dynamic strategy to select next best node for forwarding a message is required. This paper proposes an intelligent routing mechanism based on Intelligent Water Drop (IWD) Algorithm which is used in tandem with Neural Networks (NNs) as an optimization technique to solve the problem of routing in such networks. The nature–inspired IWD algorithm provides robustness, whereas the neural network base of the algorithm helps it to make intelligent routing decisions. The weights in the Neural Network model are calculated by IWD Algorithm using training data consisting of inputs that are characteristic parameters of nodes, such as buffer space, number of successful deliveries and energy levels along with transitive parameters such as delivery probabilities. The proposed protocol Intelligent Water Drop Neural Network (IWDNN) is compared with other protocols that use similar ideologies such as MLProph, K‐nearest neighbour classification based routing protocol (KNNR), Cognitive Routing Protocol for Opportunistic Network (CRPO), and Inheritance Inspired Context Aware Routing Protocol (IICAR), as well as the standard protocol Prophet. IWDNN is shown to outperform all other protocols with an average message delivery ratio of 60%, which is a significant improvement of over 10% in comparison to other similarly conceived algorithms. It has one of the lowest latency among the protocols studied, in a range of 3000 to 4000 s, and incurs comparably low overhead costs in the range of 15 to 30. The drop ratios are one of the lowest, staying near six and approaching zero as buffer size is increased. Average amount of time a message stayed in the buffer was the lowest, with a mean of 1600 s.