bluuebunny/crossref_metadata_2025_split huggingface dataset:
Analysis of compatibility of dyes in mixtures by means of non‐negative matrix factorization
Authors: Charmi Fatemeh , Amirshahi Seyed Hossein 
Published: March 2021

AbstractThe Non‐Negative Matrix Factorization is used for analyzing the compatibility of dyes in mixtures. Samples have been collected from simulated and actual dip‐dyeing tests. First, different sets of binary mixtures of dyes with different dyeing rates have been virtually created by changing the rates of absorption of employed primaries. Hence, an exponential function has been found to be appropriate to model different exhaustion rates of dyes. Besides, data of 17 different binary mixtures of nine cationic dyes, which were obtained using the dip‐test method, have been also collected from actual dyeing process. The reflectance spectra of each dip‐test dyed samples have been converted to scalable Kubelka‐Munk function and the NNMF and Principal Component Analysis methods are employed to analyze the data. It is shown that the mixtures of fully compatible dyes could be completely represented by only one basic function that may either be extracted by Non‐Negative Matrix Factorization or Principal Component Analysis factorization methods. Oppositely, dyes with great degree of incompatibility could not be characterized by one principal vector. For the later sets of samples, the extracted Non‐Negative Matrix Factorization basis could successfully resemble the spectra of primaries. The spectral analysis of both simulated and real dyed samples show that the spectra of compatible primaries could be presented by a non‐negative basic function with the average of root mean square errors value smaller than 0.1. This finding is accordance with the known practical fact that dyes are allowed to be mixed with maximum 0.5‐unit differences in their K values.
Multidimensional Lewis Acidity: A Consistent Data Set of Chloride, Hydride, Methide, Water and Ammonia Affinities for 183 p‐Block Element Lewis Acids
Authors: Erdmann Philipp , Greb Lutz 
Published: March 2021

AbstractThe computed fluoride ion affinity (FIA) is a widely applied descriptor to gauge Lewis acidity. Like every other single‐parameter Lewis acidity scale, the FIA metric suffers from the one‐dimensionality, that prohibits addressing Lewis acidity by the multidimensionality it inherently requires (i. e., reference Lewis base dependency). However, a systematic screening of computed affinities other than the FIA is much less developed. Herein, we extended our CCSD(T)/CBS benchmark of different density functionals and the DLPNO‐CCSD(T) method for chloride (CIA), methide (MIA), hydride (HIA), water (WA), and ammonia (AA) affinities. The best performing methods are subsequently applied to yield nearly 800 affinities for 183 p‐block element compounds of group 13–16 with an estimated accuracy of <10 kJ mol−1. The study‘s output serves as a consistent library for qualitative analyses and a training set for future statistical approaches. A first holistic correlation analysis underscores the need for a multidimensional description of Lewis acidity.
Solar Energy Conversion through Thylakoid Membranes Wired by Osmium Redox Polymer and Indium Tin Oxide Nanoparticles
Authors: Lee Jinhwan , Shin Hyosul , Kang Chan , Kim Sunghyun 
Published: March 2021

AbstractFor several decades, much attention has been paid to thylakoid membranes (TMs) as photocatalysts for converting solar light to electricity. Despite extensive research, current technology provides only limited photocurrents. Here, a novel method based on TM‐composite material was developed for achieving high photocurrent. When a thin film composed of TMs, osmium redox polymer (Os‐RP), and indium tin oxide nanoparticles (ITOnp) was formed on a porous graphite surface, appreciable photocurrent as high as 0.5 mA cm−2 was achieved at 0.4 V vs. Ag/AgCl. Each component plays its own role in transferring electrons from TMs to the anode, resulting in sharp drop in photocurrent with missing any component. Optimization between these three components showed 1 : 0.5 : 30 (TM/Os‐RP/ITOnp) was the best ratio. Action spectra confirmed that TMs was the origin of photocurrent. It was inferred from blocking experiments using 3‐(3,4‐dichlorophenyl)‐1,1‐dimethylurea as an inhibitor that about 41 % of photocurrent was transferred from QA in photosystem II to the electrode via Os‐RP and ITOnp. Quantum efficiencies at 430 and 660 nm were 12.2 and 18.5 %, respectively. Turnover frequency for water oxidation depended upon the amount of the composite. A complete cell with Pt/C cathode produced Pmax of 122 μW cm−2 at 758 μA cm−2 under one sun illumination, which is the highest power density to our knowledge. This study opened a possibility of using TMs as photocatalysts for solar energy conversion.
A Protein‐Based Janus Separator for Trapping Polysulfides and Regulating Ion Transport in Lithium−Sulfur Batteries
Authors: Chen Min , Fu Xuewei , Liu Jin , Chen Zhiping , Zhong Wei‐Hong 
Published: March 2021

AbstractLithium−sulfur (Li−S) batteries are a promising candidate for the next‐generation energy storage system, yet their commercialization is primarily hindered by polysulfide shuttling and uncontrollable Li dendrite growth. Here, a protein‐based Janus separator was designed and fabricated for suppressing both the shuttle effect and dendrite growth, while facilitating the Li+ transport. The Li metal‐protecting layer was a protein/MoS2 nanofabric with high ionic conductivity and good Li+ affinity, thus capable of homogenizing the Li+ flux and facilitating the Li+ transport. The polysulfide‐trapping layer was a conductive protein nanofabric enabling strong chemical/electrostatic interactions with polysulfides. Combination of the two layers was achieved by an integrated electrospinning method, yielding a robust and integral Janus separator. As a result, a long‐lived symmetric Li|Li cell (>700 h) with stable cycling performance was demonstrated. More significantly, the resulting Li−S battery delivered greatly improved electrochemical performance, including excellent rate capacity and remarkable cycle stability (with a low decay rate of 0.063 % per cycle at 0.5 A g−1 over 500 cycles). This study demonstrates the effectiveness of the Janus separator configurations for simultaneously addressing the shuttle effect and dendrite growth issues of Li−S batteries and broadens the applications of electrospinning in electrochemistry community.
Prospective evaluation of accuracy of fine‐needle aspiration biopsy for breast lesions using the International Academy of Cytology Yokohama System for reporting breast cytopathology
Authors: Agrawal Shruti , Anthony Michael Leonard , Paul Pranoy , Singh Divya , Mehan Anoushika , Singh Ashok , Joshi Prashant Pranesh , Kumar Arvind , Syed Anjum , Ravi Bina , Rao Shalinee , Chowdhury Nilotpal 
Published: March 2021

AbstractBackgroundClassification of breast lesions into different cytological groups can accurately be done using the International Academy of Cytology (IAC) Yokohama System for reporting breast cytopathology. Fine needle aspiration biopsy (FNAB) of breast lesions has been considered to be the primary investigation in detecting breast cancers, especially in low‐cost settings. The main objective of this study was to prospectively re‐confirm the diagnostic accuracy of breast FNAB using the IAC Yokohama system. Additionally, separate secondary subgroup analysis was done to confirm the accuracy of breast FNAB excluding lymph‐node positive and lymphadenopathy positive tumors.Material and methodsA prospective study was done on patients undergoing biopsy of breast lesions between September 01, 2019 and November 30, 2020 (519 biopsies on 487 unique patients). Of these 519 histopathology biopsies, 505 had corresponding FNAB report of the same site. The FNAB was reported using the IAC Yokohama system and the most suitable category was allotted in every case. The rates of malignancy for each category and the accuracy of breast FNAB in diagnosing malignancy were calculated.ResultsOf the total 487 patients, 120 cases were benign on histology, while 367 were malignant. The rates of malignancy in benign, atypical, suspicious and malignant categories were 5%, 25%, 71%, and 99.7%, respectively. The diagnostic accuracy of atypical, suspicious and malignant categories was calculated as 90.1%, 95.2%, and 93.3%, respectively.ConclusionThe high diagnostic accuracy for each BIRADS category suggest excellent accuracy for Breast FNAB using the IAC Yokohama system.
Proximity between humans and a highly medically significant snake, Russell’s viper, in a tropical rural community
Authors: Glaudas Xavier 
Published: March 2021

AbstractSnakebite envenoming is a major neglected tropical health issue. The high incidence of snakebites in tropical rural communities suggests that venomous snakes and people are often in proximity but quantitative evidence is lacking. I used radio‐telemetry on a population of Russell’s vipers (Daboia russelii), one of the most medically important snakes in the world, to quantify proximity between this venomous snake and people and estimate susceptibility to snakebite envenoming in India. I observed people ≤50 m of a radio‐equipped viper in ~17% of 2,066 snake relocations. People were more frequently observed in proximity to Russell’s vipers in January and July compared to March, but all other contrasts were statistically similar. This pattern indicates that snakebite incidence, which peaks in summer in the study area, is not particularly linked to the encounter frequency between people and vipers. However, consistent with epidemiological data plantation workers were the most at‐risk part of the population. By integrating information about the locations of humans and snakes in space and time, this pioneering research highlights the need to include snake ecology into the study of the human–venomous‐snake conflict, and provides a model approach to help mitigate the burden caused by venomous snakes in the rural Tropics.
Pond chironomid communities revealed by molecular species delimitation reflect eutrophication
Authors: Takamura Kenzi , Ueno Ryuhei , Kondo Natsuko Ito , Ohbayashi Kako 
Published: March 2021

AbstractFarm ponds, a valued habitat for freshwater organisms, are being negatively affected by the recent changes in the environment as well as anthropological activities. In these ponds, biodiversity researchers have tended to focus on species that prefer natural habitats and/or can be identified based on morphological characters. In contrast, this study focused on the insect family Chironomidae, which is widely distributed from clear to polluted waters of ponds, but is hard to identify morphologically as an aquatic larva. We adopted DNA barcoding and molecular species delimitation to identify every single specimen of quantitative collections. From bottom sediments of 17 ponds in summer in the Banshu Plain of Japan, a total of 62 species were delimited based on the DNA sequences of the mitochondrial COI region. Chironomid communities from these ponds were classified into four groups in a two‐dimensional ordination of multivariate analysis (NMDS). One of the dimensions was well correlated with the gradient of eutrophication, while another dimension was not clearly assigned to any general feature of the environmental gradient, but rice cultivation could possibly be involved.
Functional diversity and coexistence of herbaceous plants in wet, species‐rich savannas
Authors: Brewer John Stephen , Zee Peter 
Published: March 2021

AbstractTrait differences among plant species can favor species coexistence. The role that such differences play in the assembly of diverse plant communities maintained by frequent fires remains unresolved. This lack of resolution results in part from the possibility that species with similar traits may coexist because none has a significant fitness advantage and in part from the difficulty of experimental manipulation of highly diverse assemblages dominated by perennial species. We examined a 65‐year chronosequence of losses of herbaceous species following fire suppression (and subsequent encroachment by Pinus elliottii) in three wet longleaf pine savannas. We used cluster analysis, similarity profile permutation tests, and k‐R cluster analysis to identify statistically significant functional groups. We then used randomization tests to determine if the absence of functional groups near pines was greater (or less) than expected by chance. We also tested whether tolerant and sensitive species were less (or more) likely to co‐occur by chance in areas in savannas away from pines in accordance with predictions of modern coexistence theory. Functional group richness near pines was lower than expected from random species extirpations. Wetland perennials with thick rhizomes and high leaf water content, spring‐flowering wetland forbs (including Drosera tracyi), orchids, Polygala spp., and club mosses were more likely to be absent near pines than expected by chance. C3 grasses and sedges with seed banks and tall, fall‐flowering C4 grasses were less likely to be absent near pines than expected by chance. Species sensitive to pine encroachment were more likely to co‐occur with other such species away from pines at two of the three sites. Results suggest that herb species diversity in frequently burned wet savannas is maintained in part by a weak fitness (e.g., competitive) hierarchy among herbs, and not as a result of trait differences among co‐occurring species.
The effect of high‐flow arteriovenous fistulas on systemic haemodynamics and brain oxygenation
Authors: Malik Jan , Valerianova Anna , Tuka Vladimir , Trachta Pavel , Bednarova Vladimira , Hruskova Zdenka , Slavikova Marcela , Rosner Mitchell H. , Tesar Vladimir 
Published: March 2021

AbstractAimsHigh‐flow arteriovenous fistula (AVF) for haemodialysis leads to profound haemodynamic changes and sometimes to heart failure (HF). Cardiac output (CO) is divided between the AVF and body tissues. The term effective CO (COef) represents the difference between CO and AVF flow volume (Qa) and better characterizes the altered haemodynamics that may result in organ hypoxia. We investigated the effects of Qa reduction on systemic haemodynamics and on brain oxygenation.Methods and resultsThis is a single‐centre interventional study. Twenty‐six patients on chronic haemodialysis with high Qa (>1500 mL/min) were indicated for surgical Qa reduction for HF symptoms and/or signs of structural heart disease on echocardiography. The included patients underwent three sets of examinations: at 4 months and then 2 days prior and 6 weeks post‐surgical procedure. Clinical status, echocardiographical haemodynamic assessment, Qa, and brain oximetry were recorded. All parameters remained stable from selection to inclusion. After the procedure, Qa decreased from 3.0 ± 1.4 to 1.3 ± 0.5 L/min, P < 0.00001, CO from 7.8 ± 1.9 to 6.6 ± 1.5 L/min, P = 0.0002, but COef increased from 4.6 ± 1.4 to 5.3 ± 1.4 L/min, P = 0.036. Brain tissue oxygen saturation increased from 56 ± 11% to 60 ± 9%, P = 0.001.ConclusionsQa reduction led to increased COef. This was explained by a decreased proportion of CO running through the AVF in patients with Qa > 2.0 L/min. These observations were mirrored by higher brain oxygenation and might explain HF symptoms and improved haemodynamics even in asymptomatic high Qa patients.
Myocardial work index: a marker of left ventricular contractility in pressure‐ or volume overload‐induced heart failure
Authors: Lakatos Bálint Károly , Ruppert Mihály , Tokodi Márton , Oláh Attila , Braun Szilveszter , Karime Christian , Ladányi Zsuzsanna , Sayour Alex Ali , Barta Bálint András , Merkely Béla , Radovits Tamás , Kovács Attila 
Published: March 2021

AbstractAimsWhile global longitudinal strain (GLS) is considered to be a sensitive marker of left ventricular (LV) function, it is significantly influenced by loading conditions. We hypothesized that global myocardial work index (GMWI), a novel marker of LV function, may show better correlation with load‐independent markers of LV contractility in rat models of pressure‐induced or volume overload‐induced heart failure.Methods and resultsMale Wistar rats underwent either transverse aortic constriction (TAC; n = 12) or aortocaval fistula creation (ACF; n = 12), inducing LV pressure or volume overload, respectively. Sham procedures were performed to establish control groups (n = 12/12). Echocardiographic loops were obtained to determine GLS and GMWI. Pressure‐volume analysis with transient occlusion of the inferior caval vein was carried out to calculate preload recruitable stroke work (PRSW), a load‐independent ‘gold‐standard’ parameter of LV contractility. Myocardial samples were collected to assess interstitial and perivascular fibrosis area and also myocardial atrial‐type natriuretic peptide (ANP) and brain‐type natriuretic peptide (BNP) relative mRNA expression. Compared with controls, GLS was substantially lower in the TAC group (−7.0 ± 2.8 vs. −14.5 ± 2.5%; P < 0.001) and was only mildly reduced in the ACF group (−13.2 ± 2.4 vs. −15.4 ± 2.0%, P < 0.05). In contrast with these findings, PRSW and GMWI were comparable with sham in TAC (110 ± 26 vs. 116 ± 68 mmHg; 1687 ± 275 mmHg% vs. 1537 ± 662 mmHg%; both P = NS), while it was found to be significantly reduced in ACF (58 ± 14 vs. 111 ± 40 mmHg; 1328 ± 411 vs. 1934 ± 308 mmHg%, both P < 0.01). In the pooled population, GMWI (r = 0.70; P < 0.001) but not GLS (r = −0.23; P = 0.12) showed a strong correlation with PRSW. GLS correlated with interstitial (r = 0.61; P < 0.001) and perivascular fibrosis area (r = 0.54; P < 0.001), and also with myocardial ANP (r = 0.85; P < 0.001) and BNP relative mRNA expression (r = 0.75; P < 0.001), while GMWI demonstrated no or only marginal correlation with these parameters.ConclusionsBeing significantly influenced by loading conditions, GLS may not be a reliable marker of LV contractility in heart failure induced by pressure or volume overload. GMWI better reflects contractility in haemodynamic overload states, making it a more robust marker of systolic function, while GLS should be considered as an integrative marker, incorporating systolic function, haemodynamic loading state, and adverse tissue remodelling of the LV.
Nitrosonium and Nitronium Salts of New Mixed‐Cation Hexafluoridoantimonates(V)
Authors: Mazej Zoran , Goreshnik Evgeny 
Published: March 2021

AbstractReaction between NOSbF6 and Cu(SbF6)2 in aHF yielded NOCu(SbF6)3. In the presence of H3OSbF6, single crystals of (H3O)0.2(NO)0.8Cu(SbF6)3 were grown from a saturated aHF solution. Both salts are isotypic and crystallize in the orthorhombic space group Pnma (No. 62) at 200 K. The main feature of their crystal structures are rings of CuF6 octahedra sharing apexes with SbF6 octahedra connected into 3‐D network. Single charged cations are located inside the cavities. Reaction between 0.25NOSbF6, 0.75NO2SbF6 and Cu(SbF6)2 in aHF yielded (NO)0.25(NO2)0.75Cu(SbF6)3 upon the crystallization. It crystallizes in the cubic space group Im
(No. 204) at 200 K. Subsequent experiments with M(SbF6)2 (M=Cu, Zn) showed that, when the NO+ cations are partially or completely replaced by H3O+, the grown crystals of (H3O)0.125(NO)0.125(NO2)0.75Zn(SbF6)3 and (H3O)0.25(NO2)0.75M(SbF6)3 (M=Cu, Zn) are isotypic to (NO)0.25(NO2)0.75Cu(SbF6)3. Crystal structure of the latter demonstrates similar 3‐D structural motif as observed for the NOCu(SbF6)3 salt. The crystal structures of (H3O)0.64(NO2)0.36CuF(SbF6)2 and [Cu(H2O)6](SbF6)2 were also determined. Crystallizations of NOSbF6/O2SbF6 were carried out in aHF in different molar ratios. The crystal structure determinations of grown single crystals showed that they have the composition (NO)x(O2)1‐xSbF6 (x=0.17, 0.55 0.75) indicating that most likely all phases with x=0–1 exist. They are isotypic to NOSbF6.
Reactions of Ferrocenium Hexafluorophosphate with P−OR Nucleophiles Give Ring C−H Functionalization or Ring Replacement Products Depending on the Phosphorus Reagent
Authors: Chamkin Aleksandr A. , Krivykh Vasily V. , Kreindlin Arkady Z. , Dolgushin Fedor M. , Ustynyuk Nikolai A. 
Published: March 2021

AbstractFerrocenium hexafluorophosphate reacts with different P−OR nucleophiles (PR3) in CH2Cl2 at room temperature to give either half‐sandwich complexes [CpFe(PR3)3](PF6) (PR3=P(OMe)3, P(OEt)3, PhP(OMe)2) or ferrocenylphosphonium salts [CpFe(C5H4PR3)](PF6) (PR3=iPr2P(OMe), iPr2P(OEt)). Mixtures of both products are formed for some other nucleophiles (PR3=Ph2P(OMe), Ph2P(OEt), PhP(OiPr)2). The mechanism of the former reaction was established using DFT calculations. This reaction pathway is especially characteristic of π‐acceptor nucleophiles, which is presumably explained by their ability to stabilize the 19e intermediates. The result of the reaction with tertiary phosphines, aminophosphines, and P−OR nucleophiles can be reliably predicted based on the values of the Tolman electronic parameter (below 2070 cm−1 – only ferrocenylphosphonium salt, in between 2073 cm−1 and 2080 cm−1 – only half‐sandwich complex, and in the range from 2070 cm−1 to 2073 cm−1 – mixtures of both products).
Precision length determination and in silico simulation in PCR of microsatellite repeat sequences
Authors: Shioi Seijiro , Shimamoto Akiyoshi , Nakagami Yuki , Qin Lexin , Shimokawa Mototsugu , Oda Shinya 
Published: March 2021

AbstractDespite being commonplace, polymerase chain reactions (PCRs) still contain many unknown aspects. One example is microsatellite PCR, which is now widely used for various purposes from ecology to cancer medicine. Since this category of repetitive DNA sequences induces polymerase slippage not only in vivo but also in vitro, microsatellite PCR products comprise a complex combination of DNA fragments with various lengths and have, therefore, been empirically interpreted. The primary obstacle for understanding microsatellite PCR was the intrinsic inaccuracy in sizing of DNA fragments in capillary electrophoresis (CE), which, however, has been overcome by elucidating intrinsic sizing errors in each fragment length range. Secondly, the slippage properties of the thermostable polymerases were first clarified in detail using primer extension assays. Furthermore, using the obtained slippage parameters and our original program, we have first reconstructed microsatellite PCR in silico. The entire processes of complex microsatellite PCR have, thus, been more clearly understood.