bluuebunny/crossref_metadata_2025_split huggingface dataset:
Syntheses of 1H‐Indoles, Quinolines, and 6‐Membered Aromatic N‐Heterocycle‐Fused Scaffolds via Palladium(II)‐Catalyzed Aerobic Dehydrogenation under Alkoxide‐Free Conditions
Authors: Yoo Hyung‐Seok , Yang Yo‐Sep , Kim Soo Lim , Son Seung Hwan , Jang Yoon Hu , Shin Jeong‐Won , Kim Nam‐Jung 
Published: September 2021

AbstractAromatic N‐heterocycle‐fused scaffolds such as indoles and quinolines are important core structures found in various bioactive natural products and synthetic compounds. Recently, various dehydrogenation methods with the help of alkoxides, known to significantly promote dihydro‐ or tetrahydro‐heterocycles to be oxidized, were developed for the heterocycle synthesis. However, these approaches are sometimes unsuitable due to resulting undesired side reactions such as reductive dehalogenation. Herein, expedient syntheses of 1H‐indoles, quinolines, and 6‐membered N‐heterocycle‐fused scaffolds from their hydrogenated forms through palladium(II)‐catalyzed aerobic dehydrogenation under alkoxide‐free conditions are reported. A total of 48 compounds were successfully synthesized with a wide range of functional groups including halogens (up to 99% yield). These methodologies provide facile routes for various privileged structures possessing aromatic N‐heterocycles without the help of alkoxides, in highly efficient manners.
Simulating starspot activity jitter for spectral types F–M: Realistic estimates for a representative sample of known exoplanet hosts
Authors: Bellotti Stefano , Korhonen Heidi 
Published: September 2021

AbstractDark spots on the surface of active stars produce changes in the shapes of the spectral lines that mimic spurious Doppler shifts, compromising the detection of small planets by means of the radial velocity (RV) technique. Modeling the spot‐driven RV variability (known as “jitter”) and how it affects the RV data sets is therefore crucial to design efficient activity‐filtering techniques and inform observing strategies. Here, we characterize starspots and simulate the RV curves induced by them to determine typical jitter amplitudes for a representative sample of 15 known host stars spanning between F and M spectral types. We collect information on the activity index from the literature for 205 stars and, due to a lack of data in the temperature range 4,000–4,500 K, we measure it for 10 stars using archival data. Additional stellar parameters required for the simulations are collected from the literature or constrained by observational data in order to derive realistic estimates. Our results can be used as reference to determine typical peak‐to‐peak spot‐induced RV jitter in the visible domain that can be expected when targeting host stars with different properties.
Application crude multienzyme extract from Aspergillus niger as a pretreatment for the extraction of essential oil from Croton argyrophyllus leaves
Authors: Costa Matheus Andrade Rocha , Gualberto Simone Andrade , Oliveira Polyany Cabral , Tavares Iasnaia Maria de Carvalho , Santana Nívio Batista , Leão Danilo Junqueira , da Silva Débora Cardoso , Ribeiro Dhiéssica dos Santos , da Silva Neura Mendes , Santos Pedro Henrique , de Carvalho Mário Geraldo , Franco Marcelo 
Published: September 2021

AbstractLeaves of Croton argyrophyllus contain essential oil with promising active components for the development of drugs and botanical insecticides. In this study, we evaluated the enzymatic pretreatment process to increase the extraction of essential oil from fresh and dried leaves of C. argyrophyllus. Pretreatment was carried out using a crude multienzymatic extract obtained via solid‐state fermentation of forage palm by Aspergillus niger, and the extraction was performed by hydrodistillation. A Doehlert matrix was used to optimize the enzymatic pretreatment variables temperature and enzymatic extract. The effect of pretreatment time was also investigated. At optimum experimental conditions, 41.34°C, 140 min, and 130.73 mL of enzyme in 369.27 mL of water, the essential oil yield from fresh leaves subjected to enzymatic pretreatment increased by 9.35% and that from dry leaves by 6.77%. Based on chromatographic analysis (GC–MS), no compound was degraded in the extraction process. Micromorphological analysis confirmed the rupture of the glandular trichomes, favoring essential oil release. Therefore, enzymatic pretreatment associated with hydrodistillation increased the essential oil yield and is a promising application to obtain essential oil for therapeutic purposes without altering its composition.
Equal mixing time enables scale‐down and optimization of a CHO cell culture process using a shaken microbioreactor system
Authors: Wiegmann Vincent , Gardner Richard A. , Spencer Daniel I. R. , Baganz Frank 
Published: September 2021

AbstractThe advancement of microbioreactor technology in recent years has transformed early‐ and mid‐stage process development. The monitoring and control capabilities of microbioreactors not only promote the quick accumulation of process knowledge but has also led to an increased scalability when compared to traditionally used systems such as shake flasks and microtitre plates. This study seeks to establish a framework for the micro‐Matrix microbioreactor (Applikon‐Biotechnology BV) as process development tool. Using the Dual Indicator System for Mixing Time, the system was initially characterized for mixing properties at varying operating conditions, which was found to yield mixing times between 0.9 and 41.8 s. A matched mixing time was proposed as scale‐down criterion for an IgG4 producing GS‐CHO fed‐batch process between a 5 L stirred tank reactor (STR) and the micro‐Matrix microbioreactor. Growth trends, maximum viable cell concentrations, final titre, and glycoprofiles were nearly identical at both scales. The scale‐down model was then employed to optimize a bolus feeding regime using response surface methodology, which led to a 25.4% increase of the space‐time yield and a 25% increase of the final titre. The optimized feeding strategy was validated at the small‐scale and successfully scaled up to the 5 L STR. This work for the first time provides a framework of how the micro‐Matrix microbioreactor can be implemented in a bioprocess development workflow and demonstrates scalability of growth and production kinetics as well as IgG4 glycosylation between the micro‐Matrix and a benchtop‐scale STR system.
Bladder tumor ILC1s undergo Th17‐like differentiation in human bladder cancer
Authors: Mukherjee Neelam , Ji Niannian , Tan Xi , Lin Chun‐Lin , Rios Emily , Chen Chun‐Liang , Huang Tim , Svatek Robert S. 
Published: September 2021

AbstractPurposeHuman innate lymphoid cells (hILCs) are lineage‐negative immune cells that do not express rearranged adaptive antigen receptors. Natural killer (NK) cells are hILCs that contribute to cancer defense. The role of non‐NK hILCs in cancer is unclear. Our study aimed to characterize non‐NK hILCs in bladder cancer.Experimental designMass cytometry was used to characterize intratumoral non‐NK hILCs based on 35 parameters, including receptors, cytokines, and transcription factors from 21 muscle‐invasive bladder tumors. Model‐based clustering was performed on t‐distributed stochastic neighbor embedding (t‐SNE) coordinates of hILCs, and the association of hILCs with tumor stage was analyzed.ResultsMost frequent among intratumoral non‐NK hILCs were hILC1s, which were increased in higher compared with lower stage tumors. Intratumoral hILC1s were marked by Th17‐like phenotype with high RORγt, IL‐17, and IL‐22 compared to Th1 differentiation markers, including Tbet, perforin, and IFN‐γ. Compared with intratumoral hILC2s and hILC3s, hILC1s also had lower expression of activation markers (NKp30, NKp46, and CD69) and increased expression of exhaustion molecules (PD‐1 and Tim3). Unsupervised clustering identified nine clusters of bladder hILCs, which were not defined by the primary hILC subtypes 1–3. hILC1s featured in all the nine clusters indicating that intratumoral hILC1s displayed the highest phenotypic heterogeneity among all hILCs.ConclusionshILC1s are increased in higher stage tumors among patients with muscle‐invasive bladder cancer. These intratumoral hILC1s exhibit an exhausted phenotype and Th17‐like differentiation, identifying them as potential targets for immunotherapy.
Distribution and Chemical Composition of Lignin in Secondary Xylem of Cactaceae
Authors: Maceda Agustín , Reyes‐Rivera Jorge , Soto‐Hernández Marcos , Terrazas Teresa 
Published: September 2021

AbstractCactaceae family has heterogeneity in the accumulation of lignocellulose due to the diversity of shapes and anatomy of the wood. Most studies focus on fibrous and dimorphic species; but the non‐fibrous species are poorly studied. The aims of this work were to analyze the syringyl/guaiacyl ratio of lignin and its distribution in secondary xylem, especially in non‐fibrous species. The syringyl/guaiacyl (S/G) ratio was quantified from 34 species of cacti by nitrobenzene oxidation of free‐extractive wood. The distribution of lignocellulose in wood sections stained with safranin O/fast green was determined with epifluorescence microscopy. The S/G ratio was heterogeneous; most of the non‐fibrous species had a higher percentage of syringyl, while the fibrous ones accumulate guaiacyl. Fluorescence emission showed that vessel elements and wide‐band tracheids had similar tonalities. It is hypothesized that the presence of a higher percentage of syringyl in most cacti is part of the defense mechanism against pathogens, which together with the succulence of the stem represent adaptations that contribute to survival in their hostile environments.
The Chemistry behind ThiC Rearrangement
Authors: Sun Ying‐Jie , Cheng Liang 
Published: September 2021

AbstractThiamine (vitamin B1) is crucial for life and plays a central role in metabolism. It contains thiazole and pyrimidine moieties that are constructed independently and then assembled together to generate thiamine phosphate. The study of the thiazole moiety is relatively clear, but deciphering the mechanistic enzymology of thiamine pyrimidine is more difficult. This review aims to summarize the recent research progress on ThiC rearrangement, mainly including the mechanism, related enzymes, and genes involved in the rearrangement.
Association of peri‐procedural myocardial infarction with mortality after stenting true coronary bifurcation lesions: A pooled individual participant data analysis from four randomized controlled trials
Authors: Sheiban Imad , Ge Zhen , Kan Jing , Nie Shaoping , Zhang Jun‐Jie , Santoso Teguh , Munawar Muhammad , Ye Fei , Han Yaling , Chen Shao‐Liang ,   for DKCRUSH serial trials
Published: September 2021

AbstractBackgroundFive definitions of peri‐procedural myocardial infarction (PMI) following percutaneous coronary intervention (PCI) are used in clinical trials; their clinical relevance in coronary bifurcation stenting remains unclear.ObjectivesTo understand the correlation between PMI and mortality in bifurcation lesions from the DKCRUSH studies.MethodsPMI was defined using serum creatine kinase‐myocardial band (CK‐MB) values within 48 h of PCI according to the SYNTAX, Fourth Universal Definition of MI (4th UDMI), ISCHEMIA, SCAI, and EXCEL definitions. Overall, 1300 patients with both CK and CK‐MB measurements pre‐ and post‐stenting were evaluated. The association of each PMI type and all‐cause death or cardiac death at a median of 5.58 years of follow‐up was analyzed using Cox regression.ResultsIn total, 56 (4.3%) patients had PMI. According to SYNTAX, 4th UDMI or ISCHEMIA, SCAI, and EXCEL definitions, PMI occurred in 21 (1.6%), 56 (4.3%), 29 (2.2%), and 32 (2.5%) patients, respectively. All definitions were significantly correlated with unadjusted mortality at the end of follow‐up but not at 30 days or 1‐year after stenting. PMI using SYNTAX, SCAI, and EXCEL definitions rather than 4th UDMI definition was strongly associated with adjusted all‐cause death. By adjusted analysis, PMI according to 4th UDMI, SCAI, and EXCEL definitions but not SYNTAX definition was positively correlated with cardiac death at a median of 5.58 years of follow‐up. CK‐MB ≥ 5 x UNL strongly enhanced the correlation of CK‐MB values with mortality.ConclusionsPMI rate varies with the definition following stenting for bifurcation lesions. PMI defined by SCAI and EXCEL definitions is strongly correlates with adjusted all‐cause and cardiac death.
Insertion of Magnesium into Antimony Layers on Gold Electrodes:Kinetic Behaviour
Authors: Xing Da , Bawol Pawel P. , Abd‐El‐Latif Abd‐El‐Aziz A. A. , Zan Lingxing , Baltruschat Helmut 
Published: September 2021

AbstractMagnesium based secondary batteries are regarded as a viable alternative to the immensely popular Li‐ion systems. One of the largest challenges is the selection of a Mg anode material since the insertion/extraction processes are kinetically slow because of the large ionic radius and high charge density of Mg2+. In an attempt to bridge the gap between insertion measurements in 3D composite electrode materials and that in an idealized pure model system, we studied the insertion and diffusion of Mg in a thin, massive layer of Sb deposited on Au by using PITT, CV, and potential step experiments. Sb has been suggested as an insertion material because magnesium can form intermetallic compound with it. The layered crystal structure of Sb leads should facilitate formation of such an intermetallic phase. Mg insertion from a MACC/tetraglyme electrolyte into Sb starts 300 mV positive of the onset potential of Mg deposition as shown by cyclic voltammetry. The molar ratio of Mg to Sb agrees well with the stoichiometry of Mg3Sb2 alloy (Zintl‐phase). The diffusion coefficient of Mg‐insertion into Sb – layers and the charge transfer rate have been estimated by the above techniques. Such diffusion coefficients, albeit still somewhat “apparent”, are much more closely related to the true diffusion coefficient in the metal or alloy. The solid‐state diffusion coefficient of Mg into the Sb layers is in the range of 4–8×10−14 cm2 s−1. A very high Tafel slope of 370 mV/dec was found in potential step experiments. Mg insertion was further investigated by XPS measurements. Besides Mg and Sb, Al and Cl signals were also detected, particularly at the outer parts of the layer.
A Titanium and Tantalum Phosphate LiNaTiTa2P2O13 with An Open Framework hosting Li and Na Ions
Authors: Zhou Jingfang F. , Li Rukang K. 
Published: September 2021

AbstractHerein, we report a detailed structural, electric, thermal and optical analysis of a titanium and tantalum phosphate LiNaTiTa2P2O13. The title compound is comprised of typical ReO3‐type layers constituted by corner‐sharing TiO6 and TaO6 octahedra, bridged by PO4 tetrahedra, and the structure is closely related to monophosphate niobium bronzes. The existence of pentagonal tunnels, hosting the Li+ and Na+ ions, endows LiNaTiTa2P2O13 a moderate ion transportation behavior (4.67×10−4 S/cm at 823 K). In addition, the successful substitution of Nb for Ta in LiNaTiTa2P2O13 results in the optical absorption red‐shift towards visible range with a narrowing band gap, which may provide a route of isomorphic replacement to band engineering for photo‐catalysis.
Synergistic Effects of Co and Fe on the Oxygen Evolution Reaction Activity of LaCoxFe1−xO3
Authors: Füngerlings Achim , Koul Adarsh , Dreyer Maik , Rabe Anna , Morales Dulce M. , Schuhmann Wolfgang , Behrens Malte , Pentcheva Rossitza 
Published: September 2021

AbstractIn a combined experimental and theoretical study we assess the role of Co incorporation on the OER activity of LaCoxFe1−xO3. Phase pure perovskites were synthesized up to
in 0.025/0.050 steps. HAADF STEM and EDX analysis points towards FeO2‐terminated (001)‐facets in LaFeO3, in accordance with the stability diagram obtained from density functional theory calculations with a Hubbard U term (DFT+U). Linear sweep voltammetry conducted in a rotating disk electrode setup shows a reduction of the OER overpotential and a nonmonotonic trend with x, with double layer capacitance measurements indicating an intrinsic nature of activity. This is supported by DFT+U results that show reduced overpotentials for both Fe and Co reaction sites with the latter reaching values of 0.32–0.40 V, ∼0.3 V lower than for Fe. This correlates with a stronger reduction of the binding energy difference of the *O and *OH intermediates towards an optimum value of 1.6 eV for
, the OH deprotonation being the potential limiting step in most cases. Significant variations of the magnetic moments of both surface and subsurface Co and Fe during OER demonstrate that the beneficial effect is a result of a concerted action involving many surrounding ions, which extends the concept of the active site.
Impact of sociodemographic factors on early mortality in acute promyelocytic leukemia in the United States: A time‐trend analysis
Authors: Jamy Omer H. , Dhir Aditi , Costa Luciano J. , Xavier Ana C. 
Published: September 2021

BackgroundThe survival of patients with acute promyelocytic leukemia (APL) has dramatically improved with the use of all‐trans retinoic acid (ATRA) and arsenic trioxide (ATO). However, because of the complexity of the initial management, early mortality (EM) remains a major contributor to treatment failure. It is less known whether advances in treatment, urgent access to specialized care, and broad availability of ATRA/ATO have reduced EM in the last 2 decades. Furthermore, the influence of sociodemographic factors on the risk of EM also remains unclear.MethodsThis study used the Surveillance, Epidemiology, and End Results program to characterize the impact of sociodemographic factors on the rates of EM and overall survival (OS) in patients with APL diagnosed between 1992 and 2015.ResultsIn all, 2224 cases were identified (895 who were younger than 40 years and 1329 who were 40 years old or older); 47.9% had a county‐level median household income of $59,630 or higher, 49.0% belonged to counties where more than 31% of adults held at least a bachelor's degree, and 86.0% resided in urban areas. The rate of EM declined from 31.5% in 1992‐1995 to 15.9% in 2012‐2015 for all patients. It improved for patients younger than 40 years (27.4% in 1992‐1995 vs 5.4% in 2012‐2015; P < .001) and for patients 40 years old or older but not to the same extent (35.2% in 1992‐1995 vs 22.2% in 2012‐2015; P = .02). Importantly, improvements in EM were not seen among patients residing in rural areas, with the rate remaining higher than 20% in 2012‐2015. The 3‐year OS rate was 49.2% for patients with APL diagnosed in 1992‐1995 and 76.4% for patients diagnosed in 2012‐2015.ConclusionsThese findings confirm consistent improvements in EM and OS for patients with APL and point to the challenge of further extending these improvements in EM rates to older patients and to those living in rural areas.
A Density Matrix Renormalization Group Study of the Low‐Lying Excited States of a Molybdenum Carbonyl‐Nitrosyl Complex
Authors: Freitag Leon , Lindenbauer Leopold , Oppel Markus , González Leticia 
Published: September 2021

AbstractA density matrix renormalization group‐self consistent field (DMRG‐SCF) study has been carried out to calculate the low‐lying excited states of CpMo(CO)2NO, a molybdenum complex containing NO and CO ligands. In order to automatically select an appropriate active space, a novel procedure employing the maximum single‐orbital entropy for several states has been introduced and shown to be efficient and easy‐to‐implement when several electronic states are simultaneously considered. The analysis of the resulting natural transition orbitals and charge‐transfer numbers shows that the lowest five excited electronic states are excitation into metal‐NO antibonding orbitals, which offer the possibility for nitric oxide (NO) photorelease after excitation with visible light. Higher excited states are metal‐centered excitations with contributions of metal‐CO antibonding orbitals, which may serve as a gateway for carbon monoxide (CO) delivery. Time‐dependent density functional theory calculations done for comparison, show that the state characters agree remarkably well with those from DMRG‐SCF, while excitation energies are 0.4–1.0 eV red‐shifted with respect to the DMRG‐SCF ones.
Fluorescence Emission of Self‐assembling Amyloid‐like Peptides: Solution versus Solid State
Authors: Diaferia Carlo , Schiattarella Chiara , Gallo Enrico , Della Ventura Bartolomeo , Morelli Giancarlo , Velotta Raffaele , Vitagliano Luigi , Accardo Antonella 
Published: September 2021

AbstractAnalysis of the intrinsic UV‐visible fluorescence exhibited by self‐assembling amyloid‐like peptides in solution and in solid the state highlights that their physical state has a profound impact on the optical properties. In the solid state, a linear dependence of the fluorescence emission peaks as a function of excitation wavelength is detected. On the contrary, an excitation‐independent emission is observed in solution. The present findings constitute a valuable benchmark for current and future explanations of the fluorescence emission by amyloids.
Visible‐Light‐Driven Oxidative Cleavage of Alkenes Using Water‐Soluble CdSe Quantum Dots
Authors: Li Jianing , Zhao Jingnan , Ma Cunfei , Yu Zongyi , Zhu Hongfei , Yun Lei , Meng Qingwei 
Published: September 2021

AbstractThe oxidative cleavage of C=C bonds is an important chemical reaction, which is a popular reaction in the photocatalytic field. However, high catalyst‐loading and low turnover number (TON) are general shortcomings in reported visible‐light‐driven reactions. Herein, the direct oxidative cleavage of C=C bonds through water‐soluble CdSe quantum dots (QDs) is described under visible‐light irradiation at room temperature with high TON (up to 3.7×104). Under the same conditions, water‐soluble CdSe QDs could also oxidize sulfides to sulfoxides with 51–84 % yields and TONs up to 3.4×104. The key features of this photocatalytic protocol include high TONs, wide substrates scope, low catalyst loadings, simple and mild reaction conditions, and molecular O2 as the oxidant.
Detection of band edge frequencies in symmetric/asymmetric dielectric loaded helix slow‐wave structures
Authors: Ertay Agah Oktay , Simsek Serkan 
Published: September 2021

AbstractThe significant contribution of this paper is to present a comprehensive analysis and design of π‐point and band edge frequencies of reported helix SWSs including not only a microwave but also millimeter‐wave operation frequencies considering the methods in available literature which are the Coupled Mode Analysis (CMA), the Exact Floquet Approach (EFA), and the Auxiliary Functions of Generalized Scattering Matrix (AFGSM) as a comparative study. A different approach called as effective rod model is applied to circular/T‐shaped dielectric support rod helix SWSs in order to obtain ladder circuit representation of one turn of related helix SWSs for the first time. Scattering matrices of equivalent circuit representation of interested helix SWSs are obtained by using microstrip line model of helix SWS which slits helical tape at the effective helix radius along the direction normal to the helix winding direction and flattens it out for the EFA, the AFGSM, and the CMA methods. Additionally, comparisons are given for investigated methods together with the results of Computer Simulation Technology (CST) design environment, and good agreement has been observed among numerical results of different helix SWSs in a broad frequency range.