bluuebunny/crossref_metadata_2025_split huggingface dataset:
Percutaneous coronary intervention in octogenarians: A risk scoring system to predict 30‐day outcomes in the elderly
Authors: Cockburn James , Kemp Tiffany , Ludman Peter , Kinnaird Tim , Johnson Tom , Curzen Nick , Robinson Derek , Mamas Mamas , de Belder Adam , Hildick‐Smith David ,   The British Cardiovascular Intervention Society (BCIS)
Published: December 2020

AbstractObjectiveOctogenarians are a high‐risk group presenting for percutaneous coronary intervention (PCI). We aimed to create a 30‐day mortality risk model for octogenarians presenting with both acute coronary syndrome (ACS) and chronic stable angina (CSA), using comprehensive mandatory UK data submissions to the UK National database.BackgroundOctogenarians are a high‐risk group presenting for percutaneous coronary intervention, and decisions on whether or not to undertake intervention in this cohort can be challenging. The increasing number of octogenarians in the general population means they represent an important high‐risk subgroup of patients.MethodsThe data group consisted of 425,897 PCI procedures undertaken in the UK between 2008 and 2012 during which time there was comprehensive data linkage to mortality via the Office of National Statistics. Of these procedures, 44,221 (10.4%) were in patients aged ≥80. These comprised the model group. Logistic regression was used to create a predictive score which ultimately consisted of the following weightings: age 80–89 (n = 1); age > 90 (n = 2); unstable angina/non‐ST‐elevation myocardial infraction (NSTEMI) (n = 1); STEMI (n = 2); creatinine >200 mmol/L (n = 1); preprocedural ventilation (n = 1); left ventricular ejection fraction <30% (n = 1); cardiogenic shock (n = 2). Multiple imputation was used to account for missing data.ResultsThe patient cohort was divided into a derivation (n = 22,072) and a validation dataset (n = 22,071). Receiver operating characteristic analyses were used to derive the area‐under‐the‐curve to assess properties of the score. The scoring system generated an AUC 0.83, (95% CI 0.80–0.85) suggesting high sensitivity and specificity. Scores of 1–4 were associated with good survival but scores ≥5 were associated with an estimated likelihood of death within 30 days of ≥40%.ConclusionsThis octogenarian risk score maybe a useful tool to determine the chance of a successful outcome in elderly patients presenting for PCI.
Evaluation of Tensile Adhesion Strength in Simulated Dust Cakes on Fabric Filters
Authors: Zhang Qian , Horst David , Schmidt Eberhard 
Published: December 2020

AbstractBased on the results of a 3D simulation of cake formation on characteristic filter models for fabric filters with different surface structure, the tensile adhesion strengths in simulated dust cakes are evaluated on the basis of the resulting inhomogeneous local porosity distribution of the particle packing by calculating fracture points at a balance between adhesion and detaching strengths. Both the evaluation method itself and the evaluation results for a computation example are presented and discussed. A significant proportion of fracture points are found in deeper levels in the filter medium, and the distribution of tensile adhesion strengths there differs strongly from the distributions in top levels of the filter medium. The fracture points in the top layer of the filter medium, where a special surface texture is generated, can contribute a considerable part of the tensile adhesion strengths over the whole filter area.
Obtaining High‐Paraffin‐Content Oil Depressants
Authors: Nadirov Kazim S. , Zhantasov Manap K. , Marenov Bekaydar T. , Bimbetova Gulmira Zh. , Orynbasarov Arslanbek K. , Shukhanova Zhulduz K. , Otarbayev Nurlibek Sh. , Nadirova Zhanna K. , Iztleuov Gani M. , Zhantasova Dina M. 
Published: December 2020

AbstractA depressor action composition was prepared for lowering the pour point of high‐paraffin oils based on butanol and cotton soap stock fatty acids (FA), mainly a C16–C18 distillate fraction. The possibility of using cotton soap stock FA for their esterification with butyl alcohol and ester production based on them is shown. A scheme for preparing the depressor action reagent “BEG‐1” based on the esterified FA, monoethanolamine, and cotton soap stock is proposed. When the BEG was introduced into the samples of high‐paraffin oil taken directly from the group metering device, a decrease in the paraffin crystal size and shape was observed, i.e. their almost complete dissolution, which was accompanied by a change in the viscosity of the samples. Compositions having high surface‐active properties, thermodynamic resistance, and stability were prepared. The paraffin crystal morphology, crystal structure, and shape change were studied. The data obtained are of value for the pipeline transport of hydrocarbons, as the use of the proposed depressor action reagent for high‐paraffin oils can significantly reduce the viscosity of the oil in the pipeline, helping to reduce the energy costs associated with heating the oil for its pumping.
Pattern recognition: An effective tool for quality assessment of herbal medicine based on chemical information
Authors: Wang Ye , Zuo Zhi‐Tian , Wang Yuan‐Zhong 
Published: December 2020

AbstractHerbal medicine has obtained great attention for its effective efficacy using its crude materials and patent medicines. It is believed that the efficacy is a synergetic action by several chemical components. To present a detailed overview of the usage of multivariate statistical techniques developed for analytical chemistry in quality assessment and origins traceability, we provided an extensive pragmatic and practical overview of these techniques for the quality control of these crude medicines. Two pattern recognition methods, unsupervised and supervised approaches, were interpreted using practical instances. Overall, the review briefly summarized common applications for location, species, harvesting time, processed production, manufacture, botanical part, and authenticity. Besides, we focused on data pretreatment and fusion strategies listing recently published literature to provide a detailed reference to choose the most appropriate statistical method and fusion strategies. Actual applications have proved chemometrics as an effective and rapid tool for the quality control of herbal medicine.
Exploring the Reactivity of a Frustrated Sn/P Lewis Pair: The Highly Selective Complexation of the cis‐Azobenzene Photoisomer
Authors: Holtkamp Philipp , Poier Dario , Neumann Beate , Stammler Hans‐Georg , Mitzel Norbert W. 
Published: December 2020

AbstractThe reactivity of the geminal frustrated Lewis pair (FLP) (F5C2)3SnCH2P(tBu)2 (1) was explored by reacting it with a variety of small molecules (PhOCN, PhNCS, PhCCH, tBuCCH, H3CC(O)CH=CH2, Ph[C(O)]2Ph, PhN=NPh and Me3SiCHN2), featuring polar or non‐polar multiple bonds and/or represent α,β‐unsaturated systems. While most adducts are formed readily, the binding of azobenzene requires UV‐induced photoisomerization, which results in the highly selective complexation of cis‐azobenzene. In the case of benzil, the reaction does not lead to the expected 1,2‐ or 1,4‐addition products, but to the non‐stereoselective (tBu)2PCH2‐transfer to a prochiral keto function of benzil. All adducts of 1 were characterised by means of multinuclear NMR spectroscopy, elemental analyses and X‐ray diffraction experiments.
Covalency in Actinide Compounds
Authors: Pace Kristen A. , Klepov Vladislav V. , Berseneva Anna A. , zur Loye Hans‐Conrad 
Published: December 2020

AbstractCovalency in actinides has emerged as a resounding research topic on account of the technological importance in separating minor actinides from lanthanides for spent nuclear fuel processing, and utilization of their distinct bonding properties has been realized as a route towards overcoming this challenge. Because of the limited radial extent of the 4f orbitals, there is almost no 4f electron participation in bonding in lanthanides; this is not the case for the actinides, which have extended 5f orbitals that are capable of overlapping with ligand orbitals, although not to the degree of overlap as in the d orbitals of transition metals. In this concept paper, a general description of covalency in actinide compounds is provided. After introducing two main approaches to enhance covalency, either by exploiting increased orbital overlap or decreasing energy differences between the orbitals causing orbital energy degeneracy, the current state of the field is illustrated by using several examples from the recent literature. This paper is concluded by proposing the use of actinide chalcogenides as a convenient auxiliary tool to study covalency in actinide compounds.
Ditopic Chelators of Dicopper Centers for Enhanced Tyrosinases Inhibition
Authors: Buitrago Elina , Faure Clarisse , Challali Lylia , Bergantino Elisabetta , Boumendjel Ahcène , Bubacco Luigi , Carotti Marcello , Hardré Renaud , Maresca Marc , Philouze Christian , Jamet Hélène , Réglier Marius , Belle Catherine 
Published: December 2020

AbstractTyrosinase enzymes (Tys) are involved in the key steps of melanin (protective pigments) biosynthesis and molecules targeting the binuclear copper active site on tyrosinases represent a relevant strategy to regulate enzyme activities. In this work, the possible synergic effect generated by a combination of known inhibitors is studied. For this, derivatives containing kojic acid (KA) and 2‐hydroxypyridine‐N‐oxide (HOPNO) combined with a thiosemicarbazone (TSC) moiety were synthetized. Their inhibition activities were evaluated on purified tyrosinases from different sources (mushroom, bacterial, and human) as well as on melanin production by lysates from the human melanoma MNT‐1 cell line. Results showed significant enhancement of the inhibitory effects compared with the parent compounds, in particular for HOPNO‐TSC. To elucidate the interaction mode with the dicopper(II) active site, binding studies with a tyrosinase bio‐inspired model of the dicopper(II) center were investigated. The structure of the isolated adduct between one ditopic inhibitor (KA‐TSC) and the model complex reveals that the binding to a dicopper center can occur with both chelating sites. Computational studies on model complexes and docking studies on enzymes led to the identification of KA and HOPNO moieties as interacting groups with the dicopper active site.
Fluorescent Imidazo[1,2‐a]pyrimidine Compounds as Biocompatible Organic Photosensitizers that Generate Singlet Oxygen: A Potential Tool for Phototheranostics
Authors: Lima Maria L. S. O. , Braga Carolyne B. , Becher Tiago B. , Odriozola‐Gimeno Mikel , Torrent‐Sucarrat Miquel , Rivilla Iván , Cossío Fernando P. , Marsaioli Anita J. , Ornelas Catia 
Published: December 2020

AbstractPhotodynamic therapy has been used to treat a variety of diseases, however, there is continuing search for new biocompatible photosensitizers. Herein, we demonstrate for the first time that imidazo[1,2‐a]pyrimidine compounds are able to generate singlet oxygen species and can act as photosensitizers in the intracellular environment. Our results show that this class of compounds absorb and emit in the 400–500 nm region, present low cytotoxicity in the dark, are efficiently uptaken by cells, are fluorescent in intracellular medium, and generate singlet oxygen upon irradiation, killing cancer cells within 2 h at low concentration (2.0 μm). The imidazo[1,2‐a]pyrimidine compounds are a potential new tool for phototheranostics, because they can be simultaneously used for fluorescence imaging and photodynamic therapy.
Design and Use of Electrophilic Thiocyanating and Selenocyanating Reagents: An Interesting Trend for the Construction of SCN‐ and SeCN‐Containing Compounds
Authors: Gao Mélissa , Vuagnat Martin , Chen Mu‐Yi , Pannecoucke Xavier , Jubault Philippe , Besset Tatiana 
Published: December 2020

AbstractOrganothiocyanate and organoselenocyanate compounds are of paramount importance in organic chemistry as they are key intermediates to access sulfur‐ and selenium‐containing compounds. Therefore, among the different synthetic pathways to get SCN‐ and SeCN‐containing molecules, original methodologies using electrophilic reagents have recently been explored. This Minireview will showcase the recent advances that have been made. In particular, the design of several electrophilic sources and their applications for the thiocyanation and the selenocyanation of various classes of compounds will be highlighted and discussed.
Systematic Assessment of Fragment Identification for Multitarget Drug Design
Authors: Brunst Steffen , Kramer Jan S. , Kilu Whitney , Heering Jan , Pollinger Julius , Hiesinger Kerstin , George Sven , Steinhilber Dieter , Merk Daniel , Proschak Ewgenij 
Published: December 2020

AbstractDesigned multitarget ligands are a popular approach to generating efficient and safe drugs, and fragment‐based strategies have been postulated as a versatile avenue to discover multitarget ligand leads. To systematically probe the potential of fragment‐based multiple ligand discovery, we have employed a large fragment library for comprehensive screening on five targets chosen from proteins for which multitarget ligands have been successfully developed previously (soluble epoxide hydrolase, leukotriene A4 hydrolase, 5‐lipoxygenase, retinoid X receptor, farnesoid X receptor). Differential scanning fluorimetry served as primary screening method before fragments hitting at least two targets were validated in orthogonal assays. Thereby, we obtained valuable fragment leads with dual‐target engagement for six out of ten target combinations. Our results demonstrate the applicability of fragment‐based approaches to identify starting points for polypharmacological compound development with certain limitations.
Fluid structure interaction study in model abdominal aortic aneurysms: Influence of shape and wall motion
Authors: Philip Nimmy Thankom , Patnaik B. S. V. , B. J. Sudhir 
Published: December 2020

AbstractAneurysms are bulges in arteries which reflect unhealthy state of conduit in which blood is flowing. In the aorta, they are typically found in the abdominal region as well as thoracic region. Understanding the rupture risk of these vessels is critical to preventing failure and fatalities. In the current clinical practice, treatment modalities are initiated, when the out‐pouching exceeds maximum diameter (Dmax). However this approach is very crude as it does not account for the fluid mechanical forces and the attendant stresses. Since it is medically and ethically not possible to follow the patients to study the rupture risk potential, fluid structure interaction (FSI) modelling would be an apt tool to develop adequate understanding on various hemodynamic parameters. On the other hand, performing patient‐specific studies would demand adequate lead time and they are computationally expensive as well. In the present study, the shape of the aneurysm and its interaction with the flowing fluid are accounted through the shape indices to study the FSI effects on the hemodynamic parameters. Numerical simulation of Newtonian flow through five axi‐symmetric geometries with different shape indices coupled with a linear elastic vessel wall model is considered. From these simulations, it was observed that (Dmax) to height ratio (DHr) is the most significant shape index which influences the variation of all hemodynamic parameters, which makes it a potential candidate for predicting rupture risk. Wall acceleration due to pulsatile flow was found to cause the onset of re‐circulation zones at the centre of the aneurysm during early systole and the temporal deceleration resulted in the generation of near wall eddying structures during late diastole. Investigation of turbulence carried out with k‐ω Shear Stress transport turbulence model, predicts a turbulence intensity of greater than 1.5% in the diseased segment as well as the distal end of the aneurysm.
A grain loss prediction method based on integration of multiple classification models
Authors: Li Bingchan , Mao Bo 
Published: December 2020

AbstractGrain production is an essential part of the Chinese economic system. It not only related to the survival and health of each people but also plays a critical role in social stability. However, more and more foods are wasted in different stages such as harvest, production, storage, and consumption. Therefore, it is essential to accurately evaluate the loss rate of grain during different stages and deal with it accordingly. With the advantages of the information technologies, a large volume of data has been collected in the different stages of grain production, such as harvest, processing, transportation, and consumption. In this paper, we propose an integrated structure to combine multiple clustering models to analyze the grain loss rate in different stages. kNN, softmax regression, decision tree, and XGBoost algorithms are studied and integrated with the proposed combined framework. The experimental results on the survey dataset suggested that the relevant algorithms of machine learning can be combined to improve the prediction accuracy of the grain loss rates. The evaluation results indicate that the proposed method can improve the accuracy to 94% in the test dataset which is higher than any other compared methods
Primary Ammonium Terephthalate Salts with High Moisture Resistance and Their Use in the Detection of OH Radicals
Authors: Hosokawa Teppei , Inazato Sachiko , Tohnai Norimitsu 
Published: December 2020

AbstractA novel and practical method is proposed for the detection of gaseous OH radicals using a moisture‐resistant organic salt composed of terephthalic acid (TPA) and n‐alkylamine. When the alkyl chain length was greater than 8, the organic salt had a crystal structure in which the alkyl chains were arranged parallel to each other and zero‐dimensional voids were adjacent to terephthalate (TA). Since the parallelly arranged alkyl chains acted as a hydrophobic block, the organic salts had excellent humidity durability. The highly hydrophobic bis(n‐octylammonium) terephthalate (nOA‐TA) powder was exposed to gaseous OH radicals generated by a low‐pressure mercury lamp and a fluorescence response suggesting the formation of bis(n‐octylammonium) hydroxyterephthalate (nOA‐HTA) was observed. The presence of the zero‐dimensional voids in the nOA‐TA crystal caused the formation of nOA‐HTA. In addition, a sheet was prepared in which nOA‐TA crystals were uniformly immobilized in the pores of a membrane filter, and the spatial distribution of OH radicals was evaluated.
Utility of Normalized TdP Score System in Drug Proarrhythmic Potential Assessment: A Blinded in vitro Study of CiPA Drugs
Authors: Liu Tengxian , Liu Jiang , Lu Hua Rong , Li Haiyan , Gallacher David J. , Chaudhary Khuram , Wang Yaning , Yan Gan‐Xin 
Published: December 2020

Drugs that prolong QT may cause torsade de pointes (TdP). However, translation of nonclinical assessment of QT prolongation or hERG channel, targeted by QT‐prolonging drugs, into clinical TdP risk has been insufficient to date. In this blinded study, we confirmed the utility of a Normalized TdP Score System in predicting drug‐induced TdP risks among 34 drugs, including 28 with low, intermediate, and high TdP risks under the Comprehensive In Vitro Proarrhythmia Assay (CiPA) initiative plus six compounds with names blinded to the investigators, using the rabbit ventricular wedge assay. Concentration‐dependent TdP scores were determined by drug‐induced changes in QT, Tp‐e, and proarrhythmias. Disclosure of the names and testing concentrations was made after completion of the experiments and report to the sponsors. Drugs’ normalized TdP scores were calculated thereafter based on their respective free clinical maximum concentration (Cmax). Drugs’ normalized TdP scores were calculated and ranked for 33 drugs, excluding 1 investigational drug, and the TdP risks of the 28 CiPA drugs were correctly distinguished according to their respective categories of low, intermediate, and high TdP risks under the CiPA initiative. Accordingly, we are able to propose the cutoff values of the normalized TdP scores at 1 × Cmax: ≤ 0, > 0 to < 0.65 and ≥ 0.65, respectively, for low, intermediate, and high risk. This blinded study supports utility of our Normalized TdP Score System in predicting drug‐induced TdP risks in 33 drugs, including 28 used for characterization of other assays under the CiPA initiative. However, these results need to be replicated in other laboratories.
Development and initial testing of an in vitro model simulating class II furcation defects
Authors: Hugo Jørgen , Koldsland Odd Carsten , Aass Anne Merete , Tiainen Hanna 
Published: December 2020

AbstractObjectiveTo compare surface topography of porcine and human root dentin and to develop a new in vitro model for class II furcation defects. The hypothesis for this study was that porcine mandible blocks can function as a model for class II furcation defects.BackgroundTreatment of mandibular class II furcation defects is unpredictable. There is a need for in vitro models to investigate new treatment methods.MethodsA model to investigate the surface topography of porcine and human root dentin was developed and the two tissues compared by SEM imaging and profilometer. A novel method for studying class II furcation defects was then tested. Blocks of porcine mandibles with molar 3 were prepared. Buccal class II furcation defects were created. The furcation area was isolated and bioluminescent Staphylococcus epidermidis Xen43 was used to form a biofilm in the furcation area to test the functionality of the novel furcation model.ResultsMicromechanical damage caused by debridement on porcine and human root dentin showed similar pattern. No significant difference in the surface morphological parameters was observed between the corresponding porcine and human samples. The model allowed for assessment of the root surface inside the furcation area. While the number of viable bacteria in the furcation following debridement could be quantified, no significant difference between the treatment groups was detected, likely due to bacterial colonization within the periodontal ligament space.ConclusionPorcine and human root dentin show similar surface topography following surface debridement. Porcine mandible blocks can function as a model for class II furcation defects. However, further development and refinement of the novel in vitro model is warranted.