bluuebunny/crossref_metadata_2025_split huggingface dataset:
Binding, Release and Functionalization of Intact Pnictogen Tetrahedra Coordinated to Dicopper Complexes
Authors: Piesch Martin , Nicolay Amélie , Haimerl Maria , Seidl Michael , Balázs Gábor , Don Tilley T. , Scheer Manfred 
Published: May 2022

AbstractThe bridging MeCN ligand in the dicopper(I) complexes [(DPFN)Cu2(μ,η1 : η1‐MeCN)][X]2 (X=weakly coordinating anion, NTf2 (1 a), FAl[OC6F10(C6F5)]3 (1 b), Al[OC(CF3)3]4 (1 c)) was replaced by white phosphorus (P4) or yellow arsenic (As4) to yield [(DPFN)Cu2(μ,η2 : η2‐E4)][X]2 (E=P (2 a–c), As (3 a–c)). The molecular structures in the solid state reveal novel coordination modes for E4 tetrahedra bonded to coinage metal ions. Experimental data and quantum chemical computations provide information concerning perturbations to the bonding in coordinated E4 tetrahedra. Reactions with N‐heterocyclic carbenes (NHCs) led to replacement of the E4 tetrahedra with release of P4 or As4 and formation of [(DPFN)Cu2(μ,η1 : η1‐MeNHC)][X]2 (4 a,b) or to an opening of one E−E bond leading to an unusual E4 butterfly structural motif in [(DPFN)Cu2(μ,η1 : η1‐E4DippNHC)][X]2 (E=P (5 a,b), E=As (6)). With a cyclic alkyl amino carbene (EtCAAC), cleavage of two As−As bonds was observed to give two isomers of [(DPFN)Cu2(μ,η2 : η2‐As4EtCAAC)][X]2 (7 a,b) with an unusual As4‐triangle+1 unit.
Optimization of pressure‐vacuum swing adsorption processes for nitrogen rejection from natural gas streams using a nitrogen selective metal organic framework
Authors: Wilkins Nicholas Stiles , Pai Kasturi Nagesh , Rajendran Arvind 
Published: May 2022

AbstractA vanadium(II/III) metal–organic framework (MOF), V2Cl2.8(btdd), that is selective to N2 over CH4 was recently discovered. Process optimizations were performed to determine the performance of this MOF to reach the pipeline transport purity of 96 mol% CH4. Two cycles were considered: the basic three‐step cycle and the Skarstrom cycle. First, the three‐step cycle was considered with a wide range of operating conditions. Three inlet compositions (55/45, 80/20, and 92/8 mol% CH4/N2), three process temperatures (30, 40, and 50°C) and a range of adsorption pressures (100–500 kPa) were considered. A detailed process model in tandem with machine learning‐aided optimization was employed to determine the optimal set of operating conditions. The three‐step cycle was unable to meet the 96 mol% CH4 purity requirement in most cases studied. However, the Skarstrom cycle was able to meet the 96 mol% CH4 purity requirement in all cases studied. The maximum recovery, at a purity of 96 mol%, was at 84.2% for the Skarstrom cycle with a methane feed composition of 80 mol% at 50°C and an adsorption pressure of 100 kPa. For the Skarstrom cycle, at a feed temperature of 50°C, an adsorption pressure of 100 kPa and a feed methane composition of 92 mol%, the productivity could be as high as 21.18 tonnes per day CH4 m−3 at a recovery of 73%. The achievable recovery‐productivity values were comparable to a carbon molecular sieve process reported in the literature at similar operating conditions.
Multilabel causal variable discovery in multisource
Authors: Wang Yun‐an , Lin Yaojin , Yu Xiehua , Wang Jie , Wei Zhisen , Wu Jianfeng , Li Shaozi 
Published: May 2022

AbstractMultilabel causal feature selection, as a well‐known and effective approach in dealing with high‐dimensional multilabel data, is a popular topic. Amount of causal feature selection algorithms have achieved a great deal of success in classification and prediction tasks. However, the descriptive information of data is collected from different data sources in many practical applications. While few researches focus on the causal variable discovery in multisource environments due to the complex causal relationships. To address these problems, we propose a causal feature selection framework in multisource environments to solve the above problems. Firstly, we mine the causal mechanism with respect to the class attribute under the assumption that only a single data source is included. Secondly, by utilizing the concept of causal invariance in causal inference, we formulate the problem of causal feature selection with multiple data sources as a search problem for an invariant set across data sources. In addition, we give the upper and lower bounds of the causal invariant set. Finally, we design a novel multisource multilabel causal feature selection (MMCFS) algorithm. To verify the effectiveness of the proposed algorithm, we compare it with 12 feature selection methods on synthetic datasets. Experiment results show that the classification performance of MMCFS achieves highly competitive performance against other comparing algorithms.
Recombinant Porphyromonas gingivalis W83 FimA alters immune response and metabolic gene expression in oral squamous carcinoma cells
Authors: Groeger Sabine E. , Hudel Martina , Zechel‐Gran Silke , Herrmann Jens M. , Chakraborty Trinad , Domann Eugen , Meyle Joerg 
Published: May 2022

AbstractObjectivesThe Gram‐negative anaerobic rod Porphyromonas gingivalis (P. gingivalis) is regarded as a keystone pathogen in periodontitis and expresses a multitude of virulence factors iincluding fimbriae that are enabling adherence to and invasion in cells and tissues. The progression of periodontitis is a consequence of the interaction between the host immune response and periodontal pathogens. The aim of this study was to investigate the genome‐wide impact of recombinant fimbrial protein FimA from P. gingivalis W83 on the gene expression of oral squamous carcinoma cells by transcriptome analysis.Materials and MethodsHuman squamous cell carcinoma cells (SCC‐25) were stimulated for 4 and 24 h with recombinant FimA. RNA sequencing was performed and differential gene expression and enrichment were analyzed using gene ontology (GO), Kyoto Encyclopedia of Genes and Genomes (KEGG), and REACTOME. The results of transcriptome analysis were validated using quantitative real‐time polymerase chain reaction (PCR) with selected genes.ResultsDifferential gene expression after 4 and 24 h revealed upregulation of 464 (4 h) and 179 genes (24 h) and downregulation of 69 (4 h) and 312 (24 h) genes. GO, KEGG, and REACTONE enrichment analysis identified a strong immunologic transcriptomic response signature after 4 h. After 24 h, mainly those genes were regulated, which belonged to cell metabolic pathways and replication. Real‐time PCR of selected genes belonging to immune response and signaling demonstrated strong upregulation of CCL20, TNFAIP6, CXCL8, TNFAIP3, and NFkBIA after both stimulation times.ConclusionsThese data shed light on the RNA transcriptome of human oral squamous carcinoma epithelial cells following stimulation with P. gingivalis FimA and identify a strong immunological gene expression response to this virulence factor. The data provide a base for future studies of molecular and cellular interactions between P. gingivalis and oral epithelium to elucidate basic mechanisms that may provide new prospects for periodontitis therapy and give new insights into the development and possible treatments of cancer.
Research Progress of Highly Efficient Noble Metal Catalysts for the Oxidation of 5‐Hydroxymethylfurfural
Authors: Xu Haocheng , Li Xiaoyun , Hu Wenxuan , Yu Zhihao , Zhou Huanran , Zhu Yameng , Lu Lefu , Si Chuanling 
Published: May 2022

Abstract5‐hydroxymethylfurfural (HMF) is considered to be one of the most pivotal multifunctional biomass platform chemicals. This Review discusses recent advances in catalytic oxidation of HMF towards high‐value products. The reaction mechanism of different noble metals and the path of HMF oxidation to high‐value products have been deeply investigated in the noble metal catalytic system. The reaction mechanisms of different noble metals and HMF conversion paths were compared in detail. Moreover, the factors affecting the performance of different noble metal catalysts were summarized. Finally, effective strategies were put forward to improve the catalytic performance of noble metal catalysts. The purpose is to provide a valuable reference for the academic research on the preparation of oxidation products from biomass‐based HMF and the industrial application of noble metal catalysts.
Dracula’s ménagerie: A multispecies occupancy analysis of lynx, wildcat, and wolf in the Romanian Carpathians
Authors: Dyck Marissa A. , Iosif Ruben , Promberger–Fürpass Barbara , Popescu Viorel D. 
Published: May 2022

Abstract

The recovery of terrestrial carnivores in Europe is a conservation success story. Initiatives focused on restoring top predators require information on how resident species may interact with the re‐introduced species as their interactions have the potential to alter food webs, yet such data are scarce for Europe.

In this study, we assessed patterns of occupancy and interactions between three carnivore species in the Romanian Carpathians. Romania houses one of the few intact carnivore guilds in Europe, making it an ideal system to assess intraguild interactions and serve as a guide for reintroductions elsewhere.

We used camera trap data from two seasons in Transylvanian forests to assess occupancy and co‐occurrence of carnivores using multispecies occupancy models.

Mean occupancy in the study area was highest for lynx (Ψwinter = 0.76 95% CI: 0.42–0.92; Ψautumn = 0.71 CI: 0.38–0.84) and wolf (Ψwinter = 0.60 CI: 0.34–0.78; Ψautumn = 0.81 CI: 0.25–0.95) and lowest for wildcat (Ψwinter = 0.40 CI: 0.19–0.63; Ψautumn = 0.52 CI: 0.17–0.78)

We found that marginal occupancy predictors for carnivores varied between seasons. We also found differences in predictors of co‐occurrence between seasons for both lynx‐wolf and wildcat‐wolf co‐occurrence. For both seasons, we found that conditional occupancy probabilities of all three species were higher when another species was present.

Our results indicate that while there are seasonal differences in predictors of occupancy and co‐occurrence of the three species, co‐occurrence in our study area is high.

Terrestrial carnivore recovery efforts are ongoing worldwide. Insights into interspecific relations between carnivore species are critical when considering the depauperate communities they are introduced in. Our work showcases that apex carnivore coexistence is possible, but dependent on protection afforded to forest habitats and their prey base.
Assessment and time–space difference analysis of sponge city construction potential: A case study in Jiangsu, China
Authors: Xu Jun , Jiang Yuchen 
Published: May 2022

AbstractThis paper constructs a sponge city construction potential evaluation index system, uses a variable fuzzy recognition model to evaluate the construction level of sponge cities in 13 prefecture‐level cities in Jiangsu Province from 2013 to 2019, and analyses its dynamic evolution trend based on Kernel density estimation. The analysis shows that the construction potential of sponge city in Jiangsu Province shows an overall upward trend, and the potential levels of 13 cities can be divided into three camps: Suzhou, Wuxi, Nanjing, Nantong and Changzhou are the first camps with higher potential; Yangzhou, Zhenjiang and Taizhou are the second camp of medium level; Xuzhou, Huai'an, Suqian, Yancheng and Lianyungang are the third camp of lower level. The overall situation is a trend of ‘big in the south and small in the north’. On this basis, the advantages and disadvantages of different cities and their development directions were further clarified, and a certain reference for promoting the construction of sponge city was provided.
Heart failure ejection fraction class conversions: impact of biomarkers, co‐morbidities, and pharmacotherapy
Authors: Lorenzo Christian J. , Conte Jorge I. , Villasmil Ricardo J. , Abdelal Qassem K. , Pierce Derek , Wiese‐Rometsch Wilhelmine , Garcia‐Fernandez Joel A. 
Published: May 2022

AbstractAimsTemporal conversions among ejection fraction (EF) classes can occur across the heart failure (HF) spectrum reflecting amended structural and functional outcomes unaccounted for by current taxonomy. This retrospective study aims to investigate the differences in serum laboratory values, guideline‐directed medical therapy (GDMT), and co‐morbidity burden across EF conversion groups.Methods and resultsHeart failure patients at least 18‐year‐old who obtained at least two echocardiograms between January 2018 and January 2020 were identified using ICD‐10 codes. Analysis of variance, chi‐square tests, and analysis of means for proportions were used as appropriate to identify associations with class conversion groups. A total of 874 patients who underwent 1748 echocardiograms on unique visits were categorized according to initial EF as HF with preserved EF (HFpEF) (n = 531, 61%), HF with mildly reduced or midrange EF (HFmrEF) (n = 132, 15%), or HF with reduced EF (HFrEF) (n = 211, 24%). In accordance with follow‐up EF, class conversions were categorized into HF with improved EF (HFiEF) (n = 143, 16%), HF with worsened EF (HFwEF) (n = 171, 20%), or HF with stable EF (HFsEF) (n = 560, 64%). The average age was 75 ± 13 years old; 54% were male, 85% were Caucasian, 11% were African American, and 4% other. The mean time between EF assessments was 208.6 ± 170.2 days. Serum sodium levels were greater in HFwEF (139 ± 3 mmol/L) when compared with HFsEF (138 ± 4 mmol/L) (P = 0.05). Pro‐BNP levels were higher in HFiEF (12 150 ± 19 554 pg/mL) versus HFsEF (6671 ± 10 525 pg/mL) (P = 0.007). Angiotensin receptor‐neprilysin inhibitors (ARNI) were more frequently ordered on index visit in HFiEF (P = 0.03), but no other significant differences in GDMT were identified. Despite similar Elixhauser Co‐morbidity Measure (ECM) scores, ECM categorical analysis revealed that HFwEF was more likely to have an established diagnosis of depression (P = 0.03) and a spectrum of psychiatric illnesses (P = 0.03) on preliminary visit. HFsEF was less likely to have an established diagnosis of blood loss anaemia (P = 0.04). Metastatic cancer was more likely to have been diagnosed in HFiEF and less likely in HFsEF (P = 0.002).ConclusionsDespite similar ECM scores, EF class conversion groups demonstrated salient differences in average serum sodium and pro‐BNP levels. Inpatient ARNI orders, psychiatric, hematologic, and oncologic co‐morbidity patterns were also significantly different. Findings demonstrate blood‐based biomarker patterns and targetable co‐morbid conditions which may play a role in future EF class conversion. Dedicated studies evaluating measurements related to GDMT dose‐titration, quality of life, and functionality are the next steps in this field of HF.
Ru(N^N)3‐Metalloligand Pillared Zr6‐Organic Layers for Aerobic Photooxidation
Authors: Wei Xiao‐Mei , Qi Yong‐Fang , Huang Sheng‐Li , Yang Guo‐Yu 
Published: May 2022

AbstractThe stable Zr6‐based coordination framework Ru‐1 was assembled via the linkage of Zr6‐organic layers and photosensitized Ru(N^N)3‐metalloligand. Based on its 1D open channel and the incorporation of Ru(N^N)3‐photosensitizer, it can serve as a highly efficient heterogeneous catalyst in the aerobic photooxidation reactions, including photooxidation of sulfides, coupling of amines and oxidative hydroxylation of arylboronic acids. The stability and catalytic performance of recycled Ru‐1 was also explored.
Germanium Hydride Catalyzed Selective Hydroboration and Cyanosilylation of Ketones
Authors: Khuntia Anwesh Prasad , Sarkar Nabin , Patro A. Ganesh , Sahoo Rajata Kumar , Nembenna Sharanappa 
Published: May 2022

AbstractTwo new examples of β‐diketiminate or NacNac analogues, i. e., conjugated bis‐guanidinate (CBG) stabilized low valent germanium chloride (1) and germanium hydride (2) complexes, are reported. Deprotonation of LH upon treatment with n‐BuLi and an in situ generated LLi further treated with GeCl2⋅dioxane afforded LGeCl in 79 % yield. Compound 1 reacted with hydride source NaHBEt3 in toluene, afforded Ge (II) hydride (2) in 76 % yield. Both compounds 1 and 2 were characterized by NMR and mass spectroscopic methods. Further, germanium hydride catalyzed hydroboration and cyanosilylation of a wide range of ketones have been investigated. Control reactions suggest hydroboration reactions occurred via insertion and Ge−O/B−H bond metathesis pathways. It is worthy of mentioning that, in the case of hydroboration of ketones, reducible groups such as alkene, alkyne, halide, ester, nitro, and heterocycles were untouched. Furthermore, compound 2 was employed for the reduction of carbonate, formate, and anhydride substrates via the hydroboration technique.
Zinc Chloride‐Promoted Coupling Reaction between Calcium Carbide and Aryl Chlorides
Authors: Jing Tianna , Liu Ning , Xu Caixia , Bu Qingqing 
Published: May 2022

AbstractThe direct synthesis of diarylethynes from less‐reactive aryl chlorides and calcium carbide was accomplished by palladium catalysis. The coupling reaction is provided with broad substrate scope, the use of ZnCl2 as cocatalyst, and the use of safe, inexpensive and easy to handle acetylene source, and provided the desired 1,2‐Bis(9‐anthryl)acetylene, even when being highly sterically hindered.
On the Mechanism of Halogen Atom Transfer from C−X Bonds to α‐Aminoalkyl Radicals: A Computational Study
Authors: Sanosa Nil , Peñín Beatriz , Sampedro Diego , Funes‐Ardoiz Ignacio 
Published: May 2022

AbstractGeneration of carbon centered radicals from organic halides represents a powerful tool in modern organic chemistry, especially in the context of photoredox catalysis. However, activation of carbon–halogen bonds is usually promoted by toxic and hazardous tin reagents. Alternatively, α‐aminoalkyl radicals have emerged as a cheap and efficient halogen atom transfer (XAT) reagents, although the activation mechanism is still underexplored with respect to hydrogen atom transfer (HAT) chemistry. Herein, we report a computational systematic evaluation of four different α‐aminoalkyl radicals on the Halogen Atom Transfer (XAT) mechanism. We have evaluated up to 32 reactions, including two different types of substrates (Ph−X and Cy−X). This systematic study aims to provide a big picture on the key effects in this reactivity including the hybridization of carbon, the nature of the halogen, and the electronics/sterics of the α‐aminoalkyl radical.
Double inorganic hole extraction layer of Cs:NiOx/CuInS2 for efficiency and stability enhancement of perovskite solar cells
Authors: Zhang Zhenlong , Ma Wenbo , Zhou Qing , Mao Yanli 
Published: May 2022

SummaryIn this work, we construct a double inorganic hole extraction layer (HEL) of Cs:NiOx/CuInS2 by inserting a thin film of Cs:NiOx between the perovskite (FAPbI3)1‐x (MAPbBr3)x and CuInS2 layers and fabricate n‐i‐p type perovskite solar cells (PSCs) using Cs:NiOx/CuInS2 as HEL. The efficiency of the PSCs with Cs:NiOx/CuInS2 reaches 18.04% from 16.13% for the devices with single HEL of CuInS2, which is close to the highest efficiency (19.24%) of the devices with double inorganic HEL reported. In addition, the operational stability of the devices with Cs:NiOx/CuInS2 is enhanced. The solar cells based on double HEL of Cs:NiOx/CuInS2 maintains 95% of the original PCE after keeping 32 days in ambient air, while the devices based on single HEL of CuInS2 keeps only 84% of the original PCE. In addition, the thermal stability of the PSCs with Cs:NiOx/CuInS2 is also enhanced compared with the devices based on CuInS2. The results demonstrate that the application of double HEL of Cs:NiOx/CuInS2 can enhance the performance and stability of PSCs simultaneously.
Global near real‐time daily apparent temperature and heat wave dataset
Authors: Yin Cong , Yang Yaping , Chen Xiaona , Yue Xiafang , Liu Yangxiaoyue , Xin Ying 
Published: May 2022

AbstractTemperature is the most concerned factor in the human–environment interactions. Apparent temperature accounting for other meteorological variables, such as humidity, wind speed and solar radiation, is the equivalent temperature, and it is a more accurate indicator to reflect human's environmental temperature perception. High‐quality apparent temperature data are urgently needed for the further research on human–environment interactions. At the same time, as global heat waves continue to increase in frequency, duration and intensity, understanding the impact of heat waves on human health needs human perception‐based heat wave data. Using ERA5 hourly data on single levels of 2 m temperature, wind speed, dewpoint temperature and solar radiation, this study developed a global apparent temperature and heat wave (GATHW) toolbox based on the Climate Data Store (CDS) online platform. This toolbox allows using three methods to calculate daily apparent temperature and heat wave at three spatial resolutions of 0.25°, 0.5° and 1° respectively. It can realize online calculation, display and real‐time download and is updated in near real‐time. The global daily apparent temperature and annual heat wave dataset from 2006 to 2020 calculated by the toolbox can be obtained from https://www.doi.org/10.5281/zenodo.4764325. After evaluation, this dataset can well reflect the typical extreme temperatures and heat wave events, and is more accurate, with higher resolution and faster update frequency than similar data products, which can provide data support for the study of human–environmental interactions and extreme climate events.
Towards adoption of mobile data collection for effective adaptation and climate risk management in Africa
Authors: Adekola Olalekan , Lamond Jessica , Adelekan Ibidun , Bhattacharya‐Mis Namrata , Ekinya Mboto , Bassey Eze Eze , Ujoh Fanan 
Published: May 2022

AbstractThe collection and use of data on climate change and its impacts are crucial for effective climate adaptation and climate risk management. The revolution in internet access, technology and costs has led to a shift from using traditional paper‐based data collection to the use of Mobile Data Collection using Personal Digital Assistants (PDA) such as smartphones and tablets. In this paper, we report our experiences using both approaches for a household and business survey during a climate adaptation study in two Nigerian cities—Makurdi and Calabar. The focus of this paper is to evaluate and compare the effectiveness of using traditional paper‐based data collection and PDAs as data collection tools for climate change study in African societies. In Calabar, data were collected using paper questionnaires, while in Makurdi the questionnaires were developed on Open Data Kit (ODK) and administered using PDAs. Results show that data collection using PDA was faster, cheaper, more accurate and resulted in fewer omissions than paper‐based data collection. There was a time saving of four (4) minutes per questionnaire and a 24% cost saving when using PDA. PDA provides additional benefits where platforms can collect images, videos and coordinates. This significantly improved the credibility of the data collection process and provided further data that allowed for the mapping of environmental phenomena by linking survey research with geo‐referenced data in a geographic information systems platform to provide spatial representations of social and environmental system convergence. PDA offers a tool for collecting data that will make necessary socio‐environmental data available in a faster, reliable and cheaper manner; future research can build on this study by discovering other possible but less highlighted benefits of PDA. Although, with great benefits, there are lessons to be learnt and issues to consider when deploying PDA in large‐scale household surveys.