bluuebunny/crossref_metadata_2025_split huggingface dataset:
Maximizing margins and optimizing operational conditions for residue fluid catalytic cracking with an artificial intelligence hybrid reaction model
Authors: Kawai Eiji , Sato Hideki , Furuichi Kazuya , Toru Takatsuka , Yoshioka Toshio 
Published: March 2022

AbstractBecause of the recent declining demand for gasoline, the key to making refineries competitive is to maximize the yields of propylene and aromatics by converting heavier feedstock into basic petrochemicals through the residue fluid catalytic cracking (RFCC) process. This study presents an artificial intelligence (AI) hybrid reaction model to optimize the catalyst make‐up rate and maximize the product yield in a real‐time operation by (1) developing a catalyst activity evaluation method, (2) integrating the catalyst to oil (Cat/Oil) ratio to evaluate the reaction performance, and (3) incorporating the yield prediction model into the latest digital technologies. To this end, the catalyst deactivation function, which uses a deep neural network of the basic machine learning method, was added to the past RFCC reaction model. Under actual operational conditions, this study shows that the AI hybrid reaction model using the catalyst deactivation function can minimize catalyst loss and produce an accurate yield prediction as a production planning support tool.
(Hetero)aryl‐SVI Fluorides: Synthetic Development and Opportunities
Authors: Magre Marc , Ni Shengyang , Cornella Josep 
Published: March 2022

Abstract(Hetero)arylsulfur compounds where the S atom is in the oxidation state VI represent a large percentage of the molecular functionalities present in organic chemistry. More specifically, (hetero)aryl‐SVI fluorides have recently received enormous attention because of their potential as chemical biology probes, as a result of their reactivity in a simple, modular, and efficient manner. Whereas the synthesis and application of the level 1 fluorination at SVI atoms (sulfonyl and sulfonimidoyl fluorides) have been widely studied and reviewed, the synthetic strategies towards higher levels of fluorination (levels 2 to 5) are somewhat more limited. This Minireview evaluates and summarizes the progress in the synthesis of highly fluorinated aryl‐SVI compounds at all levels, discussing synthetic strategies, reactivity, the advantages and disadvantages of the synthetic procedures, the proposed mechanisms, and the potential upcoming opportunities.
Biotin‐decorated redox‐responsive micelles from diselenide‐linked star‐shaped copolymers for the targeted delivery and controlled release of doxorubicin in cancer cells
Authors: Birhan Yihenew Simegniew , Hanurry Endris Yibru , Mekonnen Tefera Worku , Darge Haile Fentahun , Lin Yu‐Hsuan , Yang Ming‐Chien , Tsai Hsieh‐Chih 
Published: March 2022

AbstractPolymeric micelles (s‐PMs) assembled from star‐shaped amphiphilic copolymers functionalized with cancer‐homing molecules have been shown to have enormous potential to be used as a delivery tool to achieve longer half‐life in the bloodstream, cancer‐specific internalization, and controlled release of payloads in tumor cells. Considering the unprecedented thermodynamic stability of s‐PMs owing to the entanglement of branched arms, we prepared a biotin‐decorated and diselenide‐linked star‐shaped amphiphilic copolymer, 3s‐PCL‐SeSe‐PEG‐biotin, which could undergo self‐directed clustering to form uniformly distributed s‐PMs with a hydrodynamic diameter (Dh) of 76.27 nm. The s‐PMs had appreciable doxorubicin (DOX)‐loading content (DLC) and encapsulation efficiency (EE) of 5.83 wt% and 71.02%, respectively. The blank and DOX‐loaded 3s‐PCL‐SeSe‐PEG‐biotin (DOX@3s‐PCL‐SeSe‐PEG‐biotin) micelles maintained their structural integrity; consequently, the Dh did not change markedly in the presence of 50% fetal bovine serum and when diluted with an excess volume of phosphate‐buffered saline for extended periods, confirming their colloidal stability. Moreover, DOX@3s‐PCL‐SeSe‐PEG‐biotin micelles showed desirable DOX release in the simulated cancer redox pool, which was approximately 93% and 79% in 10 mM glutathione and 0.1% H2O2, respectively, in 72 h. Interestingly, the blank 3s‐PCL‐SeSe‐PEG‐biotin micelles were devoid of any inherent cytotoxicity against HaCaT, HeLa, and MDA‐MB‐231 cell lines (≥85% cells were metabolically active). In contrast, DOX@3s‐PCL‐SeSe‐PEG‐biotin selectively suppressed the proliferation of approximately 77% HeLa and 62% MDA‐MB‐231 cells compared to approximately 12% of HaCaT cells at 5 μg/ml. Overall, the diselenide‐linked 3s‐PCL‐SeSe‐PEG‐biotin resulted in the formation of physiologically stable, cancer‐cell specific, and smart s‐PMs, which need to be further investigated in vivo.
Generalized proportional integral observer‐based event‐triggered control for frequency regulation in power systems with wind energy
Authors: Anand Sumant , Dev Ark , Sarkar Mrinal Kanti 
Published: March 2022

AbstractThe article addresses a generalized proportional–integral observer (GPIO)‐based event‐triggered control (ETC) for load frequency problems in power systems with wind energy integration. The concept of static event‐triggered mechanism (ETM) with a fixed threshold parameter may be unreasonable in some engineering applications where the transmission rates are time varying as in the case with power systems. Therefore, in this work, a dynamic ETM is designed to dynamically adjust the threshold parameters over time to reflect the time‐varying transmission rates. The unmatched uncertainties are suppressed via high‐gain design while the external disturbance (wind speed) is estimated and attenuated by the GPIO‐based ETC. The proposed design ensures frequency and tie‐line power stabilization and saves the computational and communication resources more effectively than recently reported works in the field. The hybrid closed‐loop system's global bounded stability is theoretically proved and verified by simulation in three‐area interconnected power systems.
Characteristics of the autism spectrum disorder gastrointestinal and related behaviors inventory in children
Authors: Holingue Calliope , Kalb Luther G. , Musci Rashelle , Lukens Colleen , Lee Li‐Ching , Kaczaniuk Jamie , Landrum Michelle , Buie Timothy , Fallin M. Daniele 
Published: March 2022

AbstractGastrointestinal (GI) symptoms are one of the prevalent co‐occurring issues in autism spectrum disorder (ASD), though the range of symptom frequency estimates varies dramatically across studies, which can limit the further research of GI issues in ASD as well as potential treatment strategies. The wide range of prevalence estimates is partly due to the lack of standardized, validated measures of GI symptoms among people with ASD. The goal of this study was to (1) develop a measure, which included non‐verbal and mealtime behaviors, to assess for GI symptoms and (2) evaluate its psychometric characteristics. This was accomplished by drawing on two existing tools, Autism Treatment Network Gastrointestinal Inventory and the Brief Autism Mealtime Behavior Inventory, and deriving new items, to create the “ASD Gastrointestinal and Related Behaviors Inventory” (ASD‐GIRBI). The ASD‐GIRBI was piloted in an online registry of families with a child with ASD. A psychometric analysis was carried out in a sample of 334 children aged 6–17 years with ASD, resulting in a 36‐item tool. The Cronbach's alpha for the overall scale was 0.88. Exploratory factor analysis identified a seven‐factor model (1. Bowel movement pain; 2. Aggressive or disruptive during mealtimes; 3. Particular with foods; 4. Abdominal pain and upset stomach; 5. Refusing food; 6. Constipation and encopresis; 7. Motor or other behaviors). Following validation in an independent sample with clinical evaluation of GI symptoms, this tool will be helpful for both research and clinical purposes.
A holistic approach to lead pipe scale analysis: Importance, methodology, and limitations
Authors: Harmon Stephen M. , Tully Jennifer , DeSantis Michael K. , Schock Michael R. , Triantafyllidou Simoni , Lytle Darren A. 
Published: March 2022

AbstractWith lead service lines (LSLs) remaining for decades to come, scale analyses are critical to helping limit lead exposure from drinking water. This laboratory has used an integrated suite of analytical techniques to characterize the elemental composition, mineral identification, and physical features of scales, helping the water industry to evaluate, predict, and reduce lead corrosion. The methods used in this laboratory to prepare and analyze the LSL scale, and guidance to achieving reliable and meaningful results, are described. Primary methods include the following: optical microscopy, powder X‐ray diffraction, inductively coupled plasma spectroscopy, X‐ray fluorescence, scanning electron microscopy with energy dispersive spectroscopy, combustion and coulometric analyses of C and S, and X‐ray absorption spectroscopy. Examples of associated pitfalls and ways to avoid them are provided, including pipe excavation/transport, sample preparation, analysis, and data interpretation. Illustrative examples are presented of practical scale analysis questions that could be answered by combinations of pipe scale analyses.
Identification of a metabolic reprogramming‐related signature associated with prognosis and immune microenvironment of head and neck squamous cell carcinoma by in silico analysis
Authors: Qiang Weijie , Dai Yifei , Xing Xiaoyan , Sun Xiaobo 
Published: March 2022

AbstractBackgroundMetabolic reprogramming is one of the essential features of tumorigenesis. Herein, this study aimed to develop a novel metabolism‐related gene signature for head and neck squamous cell carcinoma (HNSCC) patients.MethodsThe transcriptomic and clinical data of HNSCC samples were collected from The Cancer Genome Atlas (TCGA) and GSE65858 datasets. The metabolism‐related gene‐based prognostic signature (MRGPS) was constructed by the Least Absolute Shrinkage and Selection Operator (LASSO) regression model. The time‐dependent receiver operating characteristic (ROC) and Kaplan‐Meier (K‐M) survival curves were plotted for evaluating its predicting performance. At the same time, univariate along with multivariate analysis was carried out to explore its correlation with clinicopathologic factors. Furthermore, GSEA analysis was performed to explore the signaling pathways affected by MRGPS. We also analyzed the associations of MRGPS with the tumor immune microenvironment (TIME), as well as identified potential compounds via Connectivity Map (CMap) and molecular docking.ResultsA total of 12 differentially expressed metabolism‐related genes were identified and selected to construct the MRGPS. Notably, this signature performed well in predicting HNSCC patients’ survival and could serve as an independent prognostic factor in multiple datasets. In addition to the metabolism‐related pathway, this signature could also affect some immune‐related pathways. The results indicated that MRGPS is correlated with immune cells infiltration and anti‐cancer immune response. Furthermore, we identified cephaeline as a potential therapeutic compound for HNSCC.ConclusionTaken together, we established an MRGs‐based signature that has the potential to predict the clinical outcome and immune microenvironment, which help to search for potential combination immunotherapy compounds and provide a promising therapeutic strategy for treating HNSCC patients.
Derivatives of Natural Organocatalytic Cofactors and Artificial Organocatalytic Cofactors as Catalysts in Enzymes
Authors: Lechner Horst , Oberdorfer Gustav 
Published: March 2022

AbstractCatalytically active non‐metal cofactors in enzymes carry out a variety of different reactions. The efforts to develop derivatives of naturally occurring cofactors such as flavins or pyridoxal phosphate and the advances to design new, non‐natural cofactors are reviewed here. We report the status quo for enzymes harboring organocatalysts as derivatives of natural cofactors or as artificial ones and their application in the asymmetric synthesis of various compounds.
Electrochemical Urea Oxidation in Different Environment: From Mechanism to Devices
Authors: Wang Xue , Li Jian‐Ping , Duan Yanghua , Li Jianan , Wang Hualin , Yang Xuejing , Gong Ming 
Published: March 2022

AbstractUrea has been regarded as an important chemical compound in the food‐water‐energy nexus. However, the emission of urea from human activity, industrial manufacture, and agricultural fertilization into the environment has caused an ecological nitrogen imbalance. Besides addressing the environmental pollution, the applications of clean energy conversion from urea‐rich wastewater has strong potential for resource and energy recovery. Herein, we conducted a comprehensive overview of electrochemical urea oxidation reaction (UOR) for pollution control and energy harvesting. The present mechanisms and behaviors of UOR under different water matrices have been characterized and compared in detail. Additionally, the latest development of electrochemical UOR integrated into electrolyzers and fuel cells are presented. Finally, we discuss the prospects and challenges of UOR technologies, suggesting several directions for the electrochemical conversion of urea‐abundant wastewater in the near future.
Intense Photoinduced Intervalence Charge Transfer in High‐Valent Iron Mixed Phenolate/Carbene Complexes
Authors: Cadranel Alejandro , Gravogl Lisa , Munz Dominik , Meyer Karsten 
Published: March 2022

AbstractWe report high‐valent iron complexes supported by N‐heterocyclic carbene (NHC)‐anchored, bis‐phenolate pincer ligands that undergo ligand‐to‐metal charge transfer (LMCT) upon photoexcitation. The resulting excited states – with a lifetime in the picosecond range – feature a ligand‐based, mixed‐valence system and intense intervalence charge transfer bands in the near‐infrared region. Upon oxidation of the complex, corresponding intervalence charge transfer absorptions are also observed in the ground state. We suggest that the spectroscopic hallmarks of such LMCT states provide useful tools to decipher excited‐state decay mechanisms in high‐valent NHC complexes. Our observations further indicate that NHC‐anchored, bis‐phenolate pincer ligands are not sufficiently strong donors to prevent the population of excited metal‐centered states in high‐valent iron complexes.
Acyl Group Migration in Pyranosides as Studied by Experimental and Computational Methods
Authors: Lassfolk Robert , Pedrón Manuel , Tejero Tomás , Merino Pedro , Wärnå Johan , Leino Reko 
Published: March 2022

AbstractAcyl group migration affects the synthesis, isolation, manipulation and purification of all acylated organic compounds containing free hydroxyl groups, in particular carbohydrates. While several isolated studies on the migration phenomenon in different buffers have been reported, comprehensive insights into the overall migration process in different monosaccharides under similar conditions have been lacking. Here, we have studied the acyl migration in different monosaccharides using five different acyl groups by a combination of experimental, kinetic and theoretical tools. The results show that the anomeric configuration in the monosaccharide has a major influence on the migration rate, together with the relative configurations of the other hydroxyl groups and the nature of the migrating acyl group. Full mechanistic model, based on computations, demonstrates that the acyl migration proceeds through an anionic stepwise mechanism with linear dependence on the [OH−] and the pKa of the hydroxyl group toward which the acyl group is migrating.
Azide–Alkyne Interactions: A Crucial Attractive Force for Their Preorganization for Topochemical Cycloaddition Reaction
Authors: Bhandary Subhrajyoti , Pathigoolla Atchutarao , Madhusudhanan Mithun C. , Sureshan Kana M. 
Published: March 2022

AbstractA new class of attractive intermolecular interaction between azide and ethynyl structural entities in a wide range of molecular crystals is reported. This interaction was systematically evaluated by using 11 geometrically different structural motifs that are preorganized to direct a solid‐state topochemical azide–alkyne cycloaddition (TAAC) reaction. The supramolecular features of the azide–alkyne interaction were mapped by various crystallographic and quantum chemical approaches. Topological analysis shows the noticeable participation of electron density in the azide⋅⋅⋅alkyne interactions. Interestingly, reorientation of the atomic polarizabilities in vicinal azide and alkyne groups upon interaction in crystals favors soft orbital‐guided TAAC reactions. Moreover, various solid‐state and gas‐phase energy decomposition methods of individual azide⋅⋅⋅alkyne interactions summarize that the strength (varies from −5.7 to −30.1 kJ mol−1) is primarily guided by the dispersion forces with a influencing contribution from the electrostatics.
Support for catalysis in Canada by the CIC Catalysis Division and Canadian Catalysis Foundation
Authors: McGarvey Bryce , Semagina Natalia , Hill Josephine M. 
Published: March 2022

Abstract2020 and 2021 marked major milestones for the catalysis community in Canada. The Catalysis Division of The Chemical Institute of Canada marked its 50‐year anniversary in 2021, and the Canadian Catalysis Foundation celebrated its 30th anniversary in 2020. Both organizations have been instrumental in supporting and advancing the broad and evolving field of catalysis in Canada. This article summarizes the genesis of these organizations and highlights the key roles that they serve for the catalysis community. The health and vibrancy of the catalysis community in 2022 is a testament to the vision, insights, and efforts of those in the community in the 1960s and 1970s who created a framework that helped to bridge the gaps between science and engineering in the field of catalysis. The establishment of the Division in 1971 pulled together a critical mass of people with common professional interests in all aspects of catalysis and catalyst technology. The division structure facilitated collaborations, formalizing and organizing biennial catalysis symposia, administering award programs, and, now, acting as a pipeline for members and directors of the Canadian Catalysis Foundation.
Construction of Nanocarriers Based on Endogenous Cell Membrane and Their Application in Nanomedicine
Authors: Guo Yingshu , Li Wenxin , Liu Shiwei , Jing Dan , Wang Yifan , Feng Qingfang , Zhang Kaixiang , Xu Jing‐Juan 
Published: March 2022

Comprehensive SummaryInspired by the adaptation of cells to the surrounding environment, the combination of cell membrane and nanomaterials has gradually become a new type of biomimetic nanocomposite. The construction of endogenous membrane biomimetic nanocarriers (EMBNs) not only retains the structure of membrane surface protein, but also has the properties of nanoparticles (NPs), also provides the ability of natural interaction between nanomaterials and organisms, thus overcoming the severe challenges faced by traditional nanodelivery systems in clinical application. In this paper, the construction methods of EMBNs are reviewed, focusing on a simple method to prepare membrane proteins. Secondly, EMBNs were classified according a variety of cell membranes. Finally, the unique advantages of EMBNs in nanomedicine are introduced, including improving biocompatibility, homologous targeting ability, prolonging blood circulation time and immune escape ability. In nanomedicine, such as targeted delivery, phototherapy, immunotherapy and tumor imaging, multifaceted biological interfaces through membrane masking provide a new approach for the development of multifunctional NPs.
A Kinetically Superior Rechargeable Zinc‐Air Battery Derived from Efficient Electroseparation of Zinc, Lead, and Copper in Concentrated Solutions
Authors: Chen Peng , Wang Xia , Li Dongqi , Pietsch Tobias , Ruck Michael 
Published: March 2022

AbstractZinc electrodeposition is currently a hot topic because of its widespread use in rechargeable zinc‐air batteries. However, Zn deposition has received little attention in organic solvents with much higher ionic conductivity and current efficiency. In this study, a Zn‐betaine complex is synthesized by using ZnO and betainium bis[(trifluoromethyl)sulfonyl]imide and its electrochemical behavior for six organic solvents and electrodeposited morphology are studied. Acetonitrile allowed dendrite‐free Zn electrodeposition at room temperature with current efficiencies of up to 86 %. From acetonitrile solutions in which Zn, Pb, and Cu complexes are dissolved in high concentrations, Zn and Pb/Cu are efficiently separated electrolytically under potentiostatic control, allowing the purification of solutions prepared directly from natural ores. Additionally, a highly flexible Zn anode with excellent kinetics is obtained by using a carbon fabric substrate. A rechargeable zinc‐air battery with these electrodes shows an open‐circuit voltage of 1.63 V, is stable for at least 75 cycles at 0.5 mA cm−2 or 33 cycles at 20 mA cm−2, and allows intermediate cycling at 100 mA cm−2.
Noble Metal Single‐Atom Catalysts for the Catalytic Oxidation of Volatile Organic Compounds
Authors: Zhang Lina , Xue Linli , Lin Bingyong , Zhao Qingao , Wan Shaolong , Wang Yong , Jia Hongpeng , Xiong Haifeng 
Published: March 2022

AbstractInvited for this month′s cover is the group of Haifeng Xiong at Xiamen University. The image shows that single‐atom catalysts can work in the catalytic oxidation of volatile organic compounds. The Review itself is available at 10.1002/cssc.202102494.
Development of flow cytometry‐based assays to assess the ability of antibodies to bind to SARS‐CoV‐2‐infected and spike‐transfected cells and mediate NK cell degranulation
Authors: Mielke Dieter , Stanfield‐Oakley Sherry , Jha Shalini , Keyes Taylor , Zalaquett Adam , Dunn Brooke , Rodgers Nicole , Oguin Thomas , Sempowski Greg D. , Binder Raquel A. , Gray Gregory C. , Karuna Shelly , Corey Lawrence , Hural John , Tomaras Georgia D. , Pollara Justin , Ferrari Guido 
Published: March 2022

AbstractSince the beginning of the SARS‐CoV‐2 pandemic, antibody responses and antibody effector functions targeting SARS‐CoV‐2‐infected cells have been understudied. Consequently, the role of these types of antibodies in SARS‐CoV‐2 disease (COVID‐19) and immunity is still undetermined. To provide tools to study these responses, we used plasma from SARS‐CoV‐2‐infected individuals (n = 50) and SARS‐CoV‐2 naive healthy controls (n = 20) to develop four specific and reproducible flow cytometry‐based assays: (i) two assessing antibody binding to, and antibody‐mediated NK cell degranulation against, SARS‐CoV‐2‐infected cells and (ii) two assessing antibody binding to, and antibody‐mediated NK cell degranulation against, SARS‐CoV‐2 Spike‐transfected cells. All four assays demonstrated the ability to detect the presence of these functional antibody responses in a specific and reproducible manner. Interestingly, we found weak to moderate correlations between the four assays (Spearman rho ranged from 0.50 to 0.74), suggesting limited overlap in the responses captured by the individual assays. Lastly, while we initially developed each assay with multiple dilutions in an effort to capture the full relationship between antibody titers and assay outcome, we explored the relationship between fewer antibody dilutions and the full dilution series for each assay to reduce assay costs and improve assay efficiency. We found high correlations between the full dilution series and fewer or single dilutions of plasma. Use of single or fewer sample dilutions to accurately determine the response rates and magnitudes of the responses allows for high‐throughput use of these assays platforms to facilitate assessment of antibody responses elicited by SARS‐CoV‐2 infection and vaccination in large clinical studies.