bluuebunny/crossref_metadata_2025 huggingface dataset:
Chemically identifying single adatoms with single-bond sensitivity during oxidation reactions of borophene
Authors: Li Linfei , Schultz Jeremy F. , Mahapatra Sayantan , Lu Zhongyi , Zhang Xu , Jiang Nan
Published: April 2022

The chemical interrogation of individual atomic adsorbates on a surface significantly contributes to understanding the atomic-scale processes behind on-surface reactions. However, it remains highly challenging for current imaging or spectroscopic methods to achieve such a high chemical spatial resolution. Here we show that single oxygen adatoms on a boron monolayer (i.e., borophene) can be identified and mapped via ultrahigh vacuum tip-enhanced Raman spectroscopy (UHV-TERS) with ~4.8 Å spatial resolution and single bond (B–O) sensitivity. With this capability, we realize the atomically defined, chemically homogeneous, and thermally reversible oxidation of borophene via atomic oxygen in UHV. Furthermore, we reveal the propensity of borophene towards molecular oxygen activation at room temperature and phase-dependent chemical properties. In addition to offering atomic-level insights into the oxidation of borophene, this work demonstrates UHV-TERS as a powerful tool to probe the local chemistry of surface adsorbates in the atomic regime with widespread utilities in heterogeneous catalysis, on-surface molecular engineering, and low-dimensional materials.
Neutralizing activity of BBIBP-CorV vaccine-elicited sera against Beta, Delta and other SARS-CoV-2 variants of concern
Authors: Yu Xiaoqi , Wei Dong , Xu Wenxin , Liu Chuanmiao , Guo Wentian , Li Xinxin , Tan Wei , Liu Leshan , Zhang Xinxin , Qu Jieming , Yang Zhitao , Chen Erzhen
Published: April 2022

The global pandemic of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has resulted in the generation of variants that may diminish host immune responses to vaccine formulations. Here we show a registered observational clinical trial (NCT04795414), we assess the safety and immunogenicity of the inactivated SARS-CoV-2 vaccine BBIBP-CorV in a cohort of 1006 vaccine recipients. No serious adverse events are observed during the term of the study. Detectable virus-specific antibody is measured and determined to be neutralizing in 698/760 (91.84%) vaccine recipients on day 28 post second vaccine dose and in 220/581 (37.87%) vaccine recipients on day 180 post second vaccine dose, whereas vaccine-elicited sera show varying degrees of reduction in neutralization against a range of key SARS-CoV-2 variants, including variant Alpha, Beta, Gamma, Iota, and Delta. Our work show diminished neutralization potency against multiple variants in vaccine-elicited sera, which indicates the potential need for additional boost vaccinations.
Tetrathiafulvalenes as anchors for building highly conductive and mechanically tunable molecular junctions
Authors: Zhou Qi , Song Kai , Zhang Guanxin , Song Xuwei , Lin Junfeng , Zang Yaping , Zhang Deqing , Zhu Daoben
Published: April 2022

The interface between molecules and electrodes has great impact on charge transport of molecular devices. Precisely manipulating the structure and electronic coupling of electrode-molecule interface at a molecular level is very challenging. Here, we develop new molecular junctions based on tetrathiafulvalene (TTF)-fused naphthalene diimide (NDI) molecules which are anchored to gold electrodes through direct TTF-Au contacts formed via Au-S bonding. These contacts enable highly efficient orbital hybridization of gold electrodes and the conducting π-channels, yielding strong electrode-molecule coupling and remarkably high conductivity in the junctions. By further introducing additional thiohexyl (SHe) anchors to the TTF units, we develop molecular wires with multiple binding sites and demonstrate reversibly switchable electrode-molecule contacts and junction conductance through mechanical control. These findings show a superb electrode-molecule interface and provide a new strategy for precisely tunning the conductance of molecular devices towards new functions.
Quantum point defects in 2D materials - the QPOD database
Authors: Bertoldo Fabian , Ali Sajid , Manti Simone , Thygesen Kristian S.
Published: April 2022

Atomically thin two-dimensional (2D) materials are ideal host systems for quantum defects as they offer easier characterisation, manipulation and read-out of defect states as compared to bulk defects. Here we introduce the Quantum Point Defect (QPOD) database with more than 1900 defect systems comprising various charge states of 503 intrinsic point defects (vacancies and antisites) in 82 different 2D semiconductors and insulators. The Atomic Simulation Recipes (ASR) workflow framework was used to perform density functional theory (DFT) calculations of defect formation energies, charge transition levels, Fermi level positions, equilibrium defect and carrier concentrations, transition dipole moments, hyperfine coupling, and zero-field splitting. Excited states and photoluminescence spectra were calculated for selected high-spin defects. In this paper we describe the calculations and workflow behind the QPOD database, present an overview of its content, and discuss some general trends and correlations in the data. We analyse the degree of defect tolerance as well as intrinsic dopability of the host materials and identify promising defects for quantum technological applications. The database is freely available and can be browsed via a web-app interlinked with the Computational 2D Materials Database (C2DB).
Association between osteosarcopenia and coronary artery calcification in asymptomatic individuals
Authors: Park Chul-Hyun , Lee Yong-Taek , Yoon Kyung Jae
Published: April 2022

Osteoporosis and sarcopenia are substantially interrelated with shared cardiovascular risk factors. However, the relationship between osteosarcopenia and coronary artery disease is largely unexplored. We aimed to investigate the association between osteosarcopenia and coronary artery calcification (CAC) scores in asymptomatic adults. A total of 5969 asymptomatic adults without cardiovascular disease who underwent a health examination including estimation of CAC scores by cardiac tomography were analyzed. Osteoporosis was defined as low bone mineral density T-score ≤  − 2.5 standard deviation, and sarcopenia as appendicular skeletal muscle mass < 5.7 kg/m2 for women and < 7.0 kg/m2 for men, and osteosarcopenia as the copresence of both osteoporosis and sarcopenia. Participants were divided into four groups according to the presence of osteoporosis and/or sarcopenia as control, sarcopenia alone, osteoporosis alone, and osteosarcopenia. Prevalence of CAC was 22.0% in control, 23.6% in sarcopenia alone, 38.5% in osteoporosis alone, and 48.3% in osteosarcopenia group, with the osteosarcopenia group showing the highest (p < 0.0001). After adjustments for possible confounders, mean of log (CAC score + 1) in osteosarcopenia group was higher than other three groups (Bonferroni p < 0.0001). Using multivariate-adjusted analysis, subjects with osteosarcopenia had the highest risk for having CAC > 0 (odds ratio [OR] 2.868; 95% confidence interval [CI] 1.717–4.790). Furthermore, subjects with osteosarcopenia had a significant risk of moderate-to-extensive CAC (CAC score ≥ 100) (OR 2.709; 95% CI 1.128–6.505). We demonstrated that osteosarcopenia was independently associated with a higher prevalence of subclinical coronary atherosclerosis. Our results suggest osteosarcopenia as a predisposing factor for coronary heart disease.
Data-driven analysis of neutron diffraction line profiles: application to plastically deformed Ta
Authors: Tallman Aaron E. , Pokharel Reeju , Bamney Darshan , Spearot Douglas E. , Clausen Bjorn , Lebensohn Ricardo A. , Brown Donald , Capolungo Laurent
Published: April 2022

Non-destructive evaluation of plastically deformed metals, particularly diffraction line profile analysis (DLPA), is valuable both to estimate dislocation densities and arrangements and to validate microstructure-aware constitutive models. To date, the interpretation of whole line diffraction profiles relies on the use of semi-analytical models such as the extended convolutional multiple whole profile (eCMWP) method. This study introduces and validates two data-driven DLPA models to extract dislocation densities from experimentally gathered whole line diffraction profiles. Using two distinct virtual diffraction models accounting for both strain and instrument induced broadening, a database of virtual diffraction whole line profiles of Ta single crystals is generated using discrete dislocation dynamics. The databases are mined to create Gaussian process regression-based surrogate models, allowing dislocation densities to be extracted from experimental profiles. The method is validated against 11 experimentally gathered whole line diffraction profiles from plastically deformed Ta polycrystals. The newly proposed model predicts dislocation densities consistent with estimates from eCMWP. Advantageously, this data driven LPA model can distinguish broadening originating from the instrument and from the dislocation content even at low dislocation densities. Finally, the data-driven model is used to explore the effect of heterogeneous dislocation densities in microstructures containing grains, which may lead to more accurate data-driven predictions of dislocation density in plastically deformed polycrystals.
Tracking and predicting COVID-19 radiological trajectory on chest X-rays using deep learning
Authors: Gourdeau Daniel , Potvin Olivier , Archambault Patrick , Chartrand-Lefebvre Carl , Dieumegarde Louis , Forghani Reza , Gagné Christian , Hains Alexandre , Hornstein David , Le Huy , Lemieux Simon , Lévesque Marie-Hélène , Martin Diego , Rosenbloom Lorne , Tang An , Vecchio Fabrizio , Yang Issac , Duchesne Nathalie , Duchesne Simon
Published: April 2022

Radiological findings on chest X-ray (CXR) have shown to be essential for the proper management of COVID-19 patients as the maximum severity over the course of the disease is closely linked to the outcome. As such, evaluation of future severity from current CXR would be highly desirable. We trained a repurposed deep learning algorithm on the CheXnet open dataset (224,316 chest X-ray images of 65,240 unique patients) to extract features that mapped to radiological labels. We collected CXRs of COVID-19-positive patients from an open-source dataset (COVID-19 image data collection) and from a multi-institutional local ICU dataset. The data was grouped into pairs of sequential CXRs and were categorized into three categories: ‘Worse’, ‘Stable’, or ‘Improved’ on the basis of radiological evolution ascertained from images and reports. Classical machine-learning algorithms were trained on the deep learning extracted features to perform immediate severity evaluation and prediction of future radiological trajectory. Receiver operating characteristic analyses and Mann-Whitney tests were performed. Deep learning predictions between “Worse” and “Improved” outcome categories and for severity stratification were significantly different for three radiological signs and one diagnostic (‘Consolidation’, ‘Lung Lesion’, ‘Pleural effusion’ and ‘Pneumonia’; all P < 0.05). Features from the first CXR of each pair could correctly predict the outcome category between ‘Worse’ and ‘Improved’ cases with a 0.81 (0.74–0.83 95% CI) AUC in the open-access dataset and with a 0.66 (0.67–0.64 95% CI) AUC in the ICU dataset. Features extracted from the CXR could predict disease severity with a 52.3% accuracy in a 4-way classification. Severity evaluation trained on the COVID-19 image data collection had good out-of-distribution generalization when testing on the local dataset, with 81.6% of intubated ICU patients being classified as critically ill, and the predicted severity was correlated with the clinical outcome with a 0.639 AUC. CXR deep learning features show promise for classifying disease severity and trajectory. Once validated in studies incorporating clinical data and with larger sample sizes, this information may be considered to inform triage decisions.
Recovery of mitogenomes from whole genome sequences to infer maternal diversity in 1883 modern taurine and indicine cattle
Authors: Dorji Jigme , Vander Jagt Christy J. , Chamberlain Amanda J. , Cocks Benjamin G. , MacLeod Iona M. , Daetwyler Hans D.
Published: April 2022

Maternal diversity based on a sub-region of mitochondrial genome or variants were commonly used to understand past demographic events in livestock. Additionally, there is growing evidence of direct association of mitochondrial genetic variants with a range of phenotypes. Therefore, this study used complete bovine mitogenomes from a large sequence database to explore the full spectrum of maternal diversity. Mitogenome diversity was evaluated among 1883 animals representing 156 globally important cattle breeds. Overall, the mitogenomes were diverse: presenting 11 major haplogroups, expanding to 1309 unique haplotypes, with nucleotide diversity 0.011 and haplotype diversity 0.999. A small proportion of African taurine (3.5%) and indicine (1.3%) haplogroups were found among the European taurine breeds and composites. The haplogrouping was largely consistent with the population structure derived from alternate clustering methods (e.g. PCA and hierarchical clustering). Further, we present evidence confirming a new indicine subgroup (I1a, 64 animals) mainly consisting of breeds originating from China and characterised by two private mutations within the I1 haplogroup. The total genetic variation was attributed mainly to within-breed variance (96.9%). The accuracy of the imputation of missing genotypes was high (99.8%) except for the relatively rare heteroplasmic genotypes, suggesting the potential for trait association studies within a breed.
Deposition, microstructure and nanoindentation of multilayer Zr nitride and carbonitride nanostructured coatings
Authors: Ul-Hamid Anwar
Published: April 2022

Nitrides, carbides, and carbonitrides of transition metal elements like Zr, W, Ti, etc. are generally employed to produce hard coatings. Zirconium-based hard coatings have shown useful applications in the areas of tribology, biomedicine and electrical due to their high thermal stability, hardness, biocompatibility, good erosion, wear, and corrosion resistance. In this study, we created homogeneous and tenacious nanostructured hard coatings based on Zr with good mechanical properties. The magnetron sputter deposition technique was utilized to coat stainless steel 316L substrates with multilayers of Zr/ZrN and ZrN/ZrCN with individual layer thicknesses of 250 and 500 nm for each coating composition. The deposition conditions were adjusted to create two different coating thicknesses of 2 and 3 µm. The thickness of the coating was confirmed using Calotest and the coatings’ morphology and elemental composition were determined utilizing the atomic force microscope and scanning electron microscope equipped with energy dispersive x-ray spectrometer. Coating thickness and adhesion were measured using cross-sectional samples and XRD was utilized to analyze the coatings structure. Nanoindenter was employed to determine the instrumental nanoindentation hardness and elastic modulus. The influence of coating thickness on tribological behavior was further investigated using the ratio of nanohardness-to-elastic modulus (H/E). No evidence of decohesion was observed at the substrate/coatings interface, and the grains of all the coatings were observed to show columnar growth which were homogeneous, compact and dense. The grains of the ZrN/ZrCN coatings were observed to be denser, finer and more compact compared to those of the Zr/ZrN coatings. Correspondingly, higher hardness, modulus and H/E values were exhibited by ZrN/ZrCN than Zr/ZrN coatings. This suggests that the ZrN/ZrCN coatings are capable of exhibiting better wear resistance and fracture toughness. The coatings developed in this investigation are anticipated to be suitable for applications in tribology due to their excellent hardness and H/E properties.
Halotolerant biofilm-producing rhizobacteria mitigate seawater-induced salt stress and promote growth of tomato
Authors: Haque Md. Manjurul , Biswas Md. Sanaullah , Mosharaf Md Khaled , Haque Md. Amdadul , Islam Md. Shahidul , Nahar Kamrun , Islam Md. Mynul , Shozib Habibul Bari , Islam Md. Mariful , Ferdous-E-Elahi
Published: April 2022

Biofilm-producing rhizobacteria (BPR) enhance productivity and mitigate abiotic stresses in plants. This study showed that 21 out of 65 halotolerant rhizobacteria could build biofilms. The components of the biofilm matrices i.e., extracellular polymeric substances (EPS) are proteins, curli, nanocelloluse, nucleic acids, lipids, and peptidoglycans. Various functional groups including carbonyl, carboxyl, amino, hydroxyl, and phosphate were identified. Positions of these groups were shifted by application of 5% NaCl, suggesting Na+ biosorption. By sequencing, Glutamicibacter arilaitensis (ESK1, ESM4 and ESM7), G. nicotianae (ESK19, ESM8 and ESM16), Enterobacter ludwigii (ESK15, ESK17, ESM2 and ESM17), E. cloacae (ESM5 and ESM12), Exiguobacterium acetylicum (ESM24 and ESM25), Staphylococcus saprophyticus ESK6, Leclercia adecarboxylata ESK12, Pseudomonas poae ESK16, Bacillus subtilis ESM14, and P. putida ESM17 were identified. These rhizobacteria exhibited numerous plant growth-promoting (PGP) activities including producing IAA, ACC deaminase, and siderophores, and solubilizing phosphate. Under non-stress, bacterized plants increased biomass accumulation (8–23.2% roots and 23–49.4% shoots), while under seawater-induced salt stress only ESK12, ESM4, ESM12, and ESM14 enhanced biomass production (5.8–52.9% roots and 8.8–33.4% shoots). Bacterized plants induced antioxidant defense system (19.5–142% catalase and 12.3–24.2% DPPH radical scavenging activity), retained a greater relative water content (17–124%), showed lesser membrane injuries (19.9–26.5%), and a reduced Na+ (6–24% in roots) and increased K+/Na+ ratio (78.8 and 103% in roots by ESK12 and ESM24, respectively) than the non-bacterized plants in saline conditions. Thus, native halotolerant BPR can be utilized as ameliorators of salt stress.
TIRAP-mediated activation of p38 MAPK in inflammatory signaling
Authors: Rajpoot Sajjan , Kumar Ashutosh , Zhang Kam Y. J. , Gan Siew Hua , Baig Mirza S.
Published: April 2022

The role of TIRAP (toll/interleukin-1 receptor (TIR) domain-containing adapter protein) in macrophage inflammatory signalling has been significantly evolved since its discovery in 2001 due to its dynamic nature and subcellular localization to regulate multiple signaling through several protein–protein interactions (PPIs). Structural analysis of these interactions can reveal a better understanding of their conformational dynamics and the nature of their binding. Tyrosine phosphorylation in the TIR domain of TIRAP is very critical for its function. In toll-like receptor (TLR) 4/2 signalling, Bruton's tyrosine kinase (BTK) and Protein kinase C delta (PKCδ) are known to phosphorylate the Y86, Y106, Y159, and Y187 of TIRAP which is crucial for the downstream function of MAPKs (mitogen-activated protein kinases) activation. The objective of this study is to understand the interaction of TIRAP with p38 MAPK through molecular docking and identify the importance of TIRAP tyrosine phosphorylation in p38 MAPK interaction. In this structural study, we performed an in-silico molecular docking using HADDOCK 2.4, pyDockWEB, ClusPro 2.0, and ZDOCK 3.0.2 tools to unravel the interaction between TIRAP and p38 MAPK. Further, manual in-silico phosphorylations of TIRAP tyrosines; Y86, Y106, Y159, and Y187 was created in the Discovery Studio tool to study the conformational changes in protein docking and their binding affinities with p38 MAPK in comparison to non-phosphorylated state. Our molecular docking and 500 ns of molecular dynamic (MD) simulation study demonstrates that the Y86 phosphorylation (pY86) in TIRAP is crucial in promoting the higher binding affinity (∆Gbind) with p38 MAPK. The conformational changes due to the tyrosine phosphorylation mainly at the Y86 site pull the TIRAP closer to the active site in the kinase domain of p38 MAPK and plays a significant role at the interface site which is reversed in its dephosphorylated state. The heatmap of interactions between the TIRAP and p38 MAPK after the MD simulation shows that the TIRAP pY86 structure makes the highest number of stable hydrogen bonds with p38 MAPK residues. Our findings may further be validated in an in-vitro system and would be crucial for targeting the TIRAP and p38 MAPK interaction for therapeutic purposes against the chronic inflammatory response and associated diseases.
Chromatic discrimination in fixed saturation levels from trichromats and subjects with congenital color vision deficiency
Authors: Igarashi Yuzo , Meireles Luiza Karina Gonçalves , Costa Brito Felipe André , da Costa Leonardo Ramos Nicolau , dos Santos Freitas Joyce , Miquilini Leticia , Portnoi Baran Luiz Claudio , Henriques Leonardo Dutra , Hauzman Einat , Oliveira Bonci Daniela Maria , Costa Marcelo Fernandes , Ventura Dora Fix , Goulart Paulo Roney Kilpp , Souza Givago Silva
Published: April 2022

Color vision tests use estimative of threshold color discrimination or number of correct responses to evaluate performance in chromatic discrimination tasks. Both approaches have advantages and disadvantages. In the present investigation, we compared the number of errors during color discrimination task in normal trichromats and participants with color vision deficiency (CVD) using pseudoisochromatic stimuli at fixed saturation levels. We recruited 28 normal trichromats and eight participants with CVD. Cambridge Color Test was used to categorize their color vision phenotype, and those with a phenotype suggestive of color vision deficiency had their L- and M-opsin genes genotyped. Pseudoisochromatic stimuli were shown with target chromaticity in 20 vectors radiating from the background chromaticity and saturation of 0.06, 0.04, 0.03, 0.02, 0.01, and 0.005 u’v' units. Each stimulus condition appeared in four trials. The number of errors for each stimulus condition was considered an indicator of the participant's performance. At high chromatic saturation, there were fewer errors from both phenotypes. The errors of the normal trichromats had no systematic variation for high saturated stimuli, but below 0.02 u’v' units, there was a discrete prevalence of tritan errors. For participants with CVD, the errors happened mainly in red-green chromatic vectors. A three-way ANOVA showed that all factors (color vision phenotype, stimulus saturation, and chromatic vector) had statistically significant effects on the number of errors and that stimulus saturation was the most important main effect. ROC analysis indicated that the performance of the fixed saturation levels to identify CVD was better between 0.02 and 0.06 u’v’ units reaching 100%, while saturation of 0.01 and 0.005 u’v’ units decreased the accuracy of the screening of the test. We concluded that the color discrimination task using high saturated stimuli separated normal trichromats and participants with red-green color vision deficiencies with high performance, which can be considered a promising method for new color vision tests based in frequency of errors.
Elevated estradiol levels in frozen embryo transfer have different effects on pregnancy outcomes depending on the stage of transferred embryos
Authors: Li Qing , Ruan Liming , Zhu Lingling , Yang Zengyu , Zhu Maoling , Luo Yudi
Published: April 2022

Supplementation with estradiol (E2) is routinely used in frozen embryo transfer (FET) cycles and embryo age plays an important role in conceiving. This study was to compare the effects of serum E2 levels on pregnancy outcomes between cleavage- and blastocyst-stage FET cycles using hormone replacement therapy. A total of 776 FET cycles (669 couples) performed from January 2016 to December 2019 were included in the present retrospective cohort study. Regarding cleavage-stage embryo transfers, E2 levels on progesterone initiation day were significantly lower in the ongoing pregnancy/live birth (OP/LB) group than in the non-OP/LB group (214.75 ± 173.47 vs. 253.20 ± 203.30 pg/ml; P = 0.023). In addition, there were downward trends in implantation, clinical pregnancy and OP/LB rates with increasing E2 levels. However, in blastocyst-stage embryo transfers, such trends were not observed, and E2 levels were not significant difference between the OP/LB group and the non-OP/LB group (201.66 ± 182.14 vs. 197.89 ± 212.83 pg/ml; P = 0.884). The results suggests that elevated progesterone-initiation-day E2 levels may negatively affect pregnancy outcomes during artificial cleavage-stage embryo transfers. However, it is not necessary to monitor E2 levels when transferring blastocysts in artificial FET cycles.
Reduction of pesticide application via real-time precision spraying
Authors: Zanin Alex Rogers Aguiar , Neves Danilo Carvalho , Teodoro Larissa Pereira Ribeiro , da Silva Júnior Carlos Antonio , da Silva Simone Pereira , Teodoro Paulo Eduardo , Baio Fábio Henrique Rojo
Published: April 2022

Farmers focus on reducing the cost of production and aim to increase profit. The objective of this study was to quantify the reduction of pesticides applied to soybean (Glycine max (L.) Merrill) and maize (Zea mays L.) crops in several stages of the production cycle using a site-specific spraying application based on real-time sensors in the Brazilian Cerrado region. The sprayers were equipped with a precision spraying control system based on a real-time sensor. The spraying operations were performed not only for herbicide, but also for fungicide and insecticides applications. The maps recorded the percentage of the spray boom when the application was turned on (on/off spray system) with nozzle-to-nozzle control. The precision spraying system based on real-time sensors reduced the volume of pesticides (including herbicides, insecticides, and fungicides) applied to soybean and maize crops. There was a more significant reduction in the volume of pesticides applied post-emergence of the crops in the initial stages of soybean and maize when the crops had less leaf area or less foliage coverage between the rows. The cost reduction achieved using this technology was 2.3 times lower than the cost associated with pesticide application over the entire area using a conventional sprayer. Under the experimental conditions, there were no differences in the average crop yield, compared to the historical productivity of soybean and maize crops by applying this technology because the recommended doses were not affected and the site of application was limited to points where the presence of plants was present was detected.
A single screen-printed electrode in tandem with chemometric tools for the forensic differentiation of Brazilian beers
Authors: Mutz Yhan S. , do Rosario Denes , Silva Luiz R. G. , Galvan Diego , Janegitz Bruno C. , de Q. Ferreira Rafael , Conte-Junior Carlos A.
Published: April 2022

In the present study a single screen-printed carbon electrode (SPCE) and chemometric techniques were utilized for forensic differentiation of Brazilian American lager beers. To differentiate Brazilian beers at the manufacturer and brand level, the classification techniques: soft independent modeling of class analogy (SIMCA), partial least squares regression discriminant analysis (PLS-DA), and support vector machines discriminant analysis (SVM-DA) were tested. PLS-DA model presented an inconclusive assignment ratio of 20%. On the other hand, SIMCA models had a 0 inconclusive rate but an sensitivity close to 85%. While the non-linear technique (SVM-DA) showed an accuracy of 98%, with 95% sensitivity and 98% specificity. The SPCE-SVM-DA technique was then used to distinguish at brand level two highly frauded beers. The SPCE coupled with SVM-DA performed with an accuracy of 97% for the classification of both brands. Therefore, the proposed electrochemicalsensor configuration has been deemed an appropriate tool for discrimination of American lager beers according to their producer and brands.
Comparative mitogenomics and phylogenetics of the family Carangidae with special emphasis on the mitogenome of the Indian Scad Decapterus russelli
Authors: Jose Anjaly , Sukumaran Sandhya , Mukundan Lakshmi P. , Raj Neenu , Mary Sujitha , Nisha K. , Gopalakrishnan A.
Published: April 2022

Carangids are abundant and commercially important marine fish that contribute to a significant portion of the fisheries in many parts of the world. In the present study, we characterized the complete mitogenome of the Indian scad,Decapterus russelliand performed a comprehensive comparative mitogenomic analysis of the family Carangidae. The comparative mitogenomics provided valuable insights into the structure, variability, and features of the coding and non-coding regions that evolved across species over millions of years. The structural features of tRNAs revealed changes in the frequency of mismatched and wobble base pairs, which is reflected in the base composition of H and L strands. The highly conserved sequence motif of the mTERF binding site in carangids over the ~ 400 MYA of their divergence demonstrated the functional importance of these sites. The control region of carangids was characterized by the presence of discontinuous repeat units with a high rate of sequence divergence in the form of base substitutions, insertions, and deletions. The maintenance of secondary structures in the control region independent of the rapid evolution of primary structure suggested the effect of selective constraints on their maintenance. Maximum likelihood (ML) and Bayesian inference (BI) phylogeny revealed a similar topology consistent with previous taxonomic studies. The extant carangids diverged through the evolutionary events experienced during the Cretaceous, Paleogene, and Neogene periods.
Raman spectroscopic peculiarities of Icelandic poorly crystalline minerals and their implications for Mars exploration
Authors: Muñoz-Iglesias Victoria , Sánchez-García Laura , Carrizo Daniel , Molina Antonio , Fernández-Sampedro Maite , Prieto-Ballesteros Olga
Published: April 2022

In this work, we have analyzed natural samples collected at three hydrothermal areas of Iceland by Raman spectroscopy. The studied high-latitude regions are considered environmentally and mineralogically appropriate Martian analogues since they are rich in weathered basalts that have been altered by hydrothermalism to mineral phases such as silica, clay minerals, sulfates, oxides, and sulfur. The main objective of this work was to assess the relation of the spectroscopic signatures of alteration to hydrothermal processes and biomediation, considering previous studies focused on the detection of lipid biomarkers in the same samples. The recorded Raman spectra, taken with optical parameters similar to the ExoMars 2022 Raman spectrometer, showed structural modifications in all secondary minerals in the form of peak shifts (in the case of sulfur and clay minerals), changes in the relative ratio intensity (in anatase) and/or shape broadening (in sulfates and hematite). These results reveal the suitability of Raman spectroscopy to examine areas rich in water-altered minerals, where a mixture of crystalline and amorphous phases can co-exist. The detection of silica is singularly interesting since, on the one hand, it can imply the past existence of hydrothermal hot springs rich in nutrient and redox gradients and, on the other hand, provides excellent matrix for biosignature preservation. The data can be helpful as an astrobiological database for the forthcoming missions to Mars, where potential upwelling groundwater systems could have altered the mineral phases in a similar way to that observed in this work.
Acquisition learning is stronger for aversive than appetitive events
Authors: van der Schaaf Marieke E. , Schmidt Katharina , Kaur Jaspreet , Gamer Matthias , Wiech Katja , Forkmann Katarina , Bingel Ulrike
Published: April 2022

Appetitive and aversive learning are both key building blocks of adaptive behavior, yet knowledge regarding their differences is sparse. Using a capsaicin heat pain model in 36 healthy participants, this study directly compared the acquisition and extinction of conditioned stimuli (CS) predicting pain exacerbation and relief. Valence ratings show stronger acquisition during aversive compared to appetitive learning, but no differences in extinction. Skin conductance responses and contingency ratings confirmed these results. Findings were unrelated to individual differences in pain sensitivity or psychological factors. Our results support the notion of an evolutionarily hardwired preponderance to acquire aversive rather than appetitive cues as is protective for acute aversive states such as pain but may contribute to the development and maintenance of clinical conditions such as chronic pain, depression or anxiety disorders.
Bayesian networks elucidate complex genomic landscapes in cancer
Authors: Angelopoulos Nicos , Chatzipli Aikaterini , Nangalia Jyoti , Maura Francesco , Campbell Peter J.
Published: April 2022

Bayesian networks (BNs) are disciplined, explainable Artificial Intelligence models that can describe structured joint probability spaces. In the context of understanding complex relations between a number of variables in biological settings, they can be constructed from observed data and can provide a guiding, graphical tool in exploring such relations. Here we propose BNs for elucidating the relations between driver events in large cancer genomic datasets. We present a methodology that is specifically tailored to biologists and clinicians as they are the main producers of such datasets. We achieve this by using an optimal BN learning algorithm based on well established likelihood functions and by utilising just two tuning parameters, both of which are easy to set and have intuitive readings. To enhance value to clinicians, we introduce (a) the use of heatmaps for families in each network, and (b) visualising pairwise co-occurrence statistics on the network. For binary data, an optional step of fitting logic gates can be employed. We show how our methodology enhances pairwise testing and how biologists and clinicians can use BNs for discussing the main relations among driver events in large genomic cohorts. We demonstrate the utility of our methodology by applying it to 5 cancer datasets revealing complex genomic landscapes. Our networks identify central patterns in all datasets including a central 4-way mutual exclusivity between HDR, t(4,14), t(11,14) and t(14,16) in myeloma, and a 3-way mutual exclusivity of three major players: CALR, JAK2 and MPL, in myeloproliferative neoplasms. These analyses demonstrate that our methodology can play a central role in the study of large genomic cancer datasets.
Core–shell TiO2−x-CuyO microspheres for photogeneration of cyclic carbonates under simulated sunlight
Authors: Tan Jeannie Z. Y. , Gavrielides Stelios , Maroto-Valer M. Mercedes
Published: April 2022

A hierarchical porous core with a double shell of TiO2−x-Cu2O-CuO was fabricated using the versatile solvothermal-microwave synthesis method for photocatalytic conversion of CO2 and epoxide to propylene carbonate.
Synthesis of benzoin under supramolecular catalysis involving cyclodextrins in water: application for the preparation of the antiepileptic drug phenytoin
Authors: Jin Zhichao , Yan Chunhua , Chu Huimin , Huang Qing , Wang Zhizhong
Published: April 2022

Benzoin was synthesized using cyclodextrins as phase transfer catalysts. As an example of supramolecular catalysis, the methodology was applied to the “green” synthesis of the antiepileptic drug Phenytoin in the presence of HP-β-CD.
Surfactant-free synthesis of fluorescent platinum nanoclusters using HEPES buffer for hypochlorous acid sensing and imaging
Authors: Wang Xiaoying , Wang Yusong , Yin Liping , Zhang Qiang , Wang Shaozhen
Published: April 2022

In this study, by employing the weak reducibility of non-toxic HEPES, a novel water-soluble fluorescent HEPES@Pt NC was successfully prepared by a simple surfactant-free synthesis strategy for ClO− sensing and imaging.
Molecular rotational conformation controls the rate of singlet fission and triplet decay in pentacene dimers
Authors: Ringström Rasmus , Edhborg Fredrik , Schroeder Zachary W. , Chen Lan , Ferguson Michael J. , Tykwinski Rik R. , Albinsson Bo
Published: April 2022

In this study we show that one molecule can have vastly different singlet fission and triplet recombination rates depending on its rotational freedom and the relative orientation of the pentacene moieties.
Extending conceptual DFT to include external variables: the influence of magnetic fields
Authors: Francotte Robin , Irons Tom J. P. , Teale Andrew M. , de Proft Frank , Geerlings Paul
Published: April 2022

An extension of conceptual DFT to include the influence of an external magnetic field is proposed in the context of a program set up to cope with the ever increasing variability of reaction conditions and concomitant reactivity.
Whispering gallery mode resonators in continuous flow: spectral assignments and sensing with monodisperse microspheres
Authors: Paulus Bryan C. , Banh Jenny K. , Rector Kirk D. , Stein Benjamin W. , Lilley Laura M.
Published: April 2022

Here, we describe a continuous flow technique to measure whispering gallery mode spectra of emissive microspheres in solution. The accompanying analysis scheme extracts the local refractive index reference-free without knowledge of position nor size.
Electroreduction of NO3−on tubular porous Ti electrodes
Authors: Krzywda Piotr M. , Paradelo Rodríguez Ainoa , Cino Lukas , Benes Nieck E. , Mei Bastian T. , Mul Guido
Published: April 2022

Tubular porous Ti electrodes show unprecedented performance in the electrochemical reduction of nitrate to ammonia, which increased from −33 to −75 mA cm2by applying an inert gas flow exiting through the pores of the Ti tube.
Direct synthesis of triazines from alcohols and amidines using supported Pt nanoparticle catalysts via the acceptorless dehydrogenative methodology
Authors: Poly Sharmin Sultana , Hashiguchi Yuta , Nakamura Isao , Fujitani Tadahiro , Siddiki S. M. A. Hakim
Published: April 2022

We report a cost-effective, green, and acceptorless dehydrogenative one-pot synthesis of triazines from primary alcohols and amidines using an alumina-supported Pt nanoparticle catalyst (Pt/Al2O3).
Rosmarinic acid ameliorates renal interstitial fibrosis by inhibiting the phosphorylated-AKT mediated epithelial–mesenchymal transition in vitro and in vivo
Authors: Hsieh Yi-Hsien , Tsai Jen-Pi , Ting Yi-Hsuan , Hung Tung-Wei , Chao Wen-Wan
Published: April 2022

Indoxyl sulfate (IS), a uremic toxin, causes chronic kidney disease (CKD) progression via renal fibrosis.
In vitro fermentation profiles of undigested fractions from legume and nut particles are affected by particle cohesion and entrapped macronutrients
Authors: Widaningrum  , Flanagan Bernadine M. , Williams Barbara A. , Sonni Francesca , Chen Pengfei , Mikkelsen Deirdre , Gidley Michael J.
Published: April 2022

Insoluble undigested food residues are the predominant dietary form of ‘fibre’ from food plants, with the potential for fermentation by microbial species resident within the large intestine.
Tuning triboelectric and energy harvesting properties of dielectric elastomers via dynamic ionic crosslinks
Authors: Hu Xiao , Zhang Runan , Wemyss Alan M. , Elbanna Mohamed A. , Heeley Ellen L. , Arafa Mustafa , Bowen Chris , Wang Shifeng , Geng Xueyu , Wan Chaoying
Published: April 2022

The bromination of poly(isobutylene-co-isoprene) rubber introduces a small amount of bromide groups (1–2 mol%) to the elastomer backbone and creates new opportunities for functionalisation, as compared to other saturated and diene elastomers.
Phthalocyanine-induced iron active species in metal–organic framework-derived porous carbon for efficient alkaline zinc–air batteries
Authors: Han Cheng , Zhang Xiaodeng , Sun Qiuhong , Chen Dandan , Miao Tingting , Su Kongzhao , Li Qipeng , Huang Shaoming , Qian Jinjie
Published: April 2022

The FePc-encapsulated MOF can be thermally converted into a series of Fe-based active centers embedded into N-doped carbon nanomaterials. It shows good oxygen reduction activity in terms of mass activity, long-term durability and methanol tolerance.
Nickel-catalyzed carbonylative domino cyclization of arylboronic acid pinacol esters with 2-alkynyl nitroarenes towardN-aroyl indoles
Authors: Yao Lingyun , Wei Ping , Ying Jun , Wu Xiao-Feng
Published: April 2022

A nickel-catalyzed carbonylative domino cyclization of arylboronic acid pinacol esters with 2-alkynyl nitroarenes has been developed.
Linking heat and electricity supply for domestic users: an example of power-to-gas integration in a building
Authors: Moioli Emanuele
Published: April 2022

A power-to-gas system is integrated in a building to store the excess self-produced solar energy and reduce the heating expenses. This is possible by recovering waste heat from the reaction and using the gas grid as energy storage infrastructure.
Photoinduced metal-free borylation of aryl halides catalysed by an in situ formed donor–acceptor complex
Authors: Li Manhong , Liu Siqi , Bao Haoshi , Li Qini , Deng Yi-Hui , Sun Tian-Yu , Wang Leifeng
Published: April 2022

We reported a facile metal-free conversion of aryl halides to the corresponding boronic esters catalysed by an in situ formed donor–acceptor complex. A two-step one-pot method was also developed for site selective aromatic C–H bond borylation.
Nickel-catalyzed skeletal transformation of tropone derivatives via C–C bond activation: catalyst-controlled access to diverse ring systems
Authors: Kodama Takuya , Saito Kanako , Tobisu Mamoru
Published: April 2022

We report on C–C bond cleavage reactions of tropone derivatives by nickel catalysis. A single tropone derivative can be diversified into four different products with different ring skeletons by the judicious choice of the ligand.
Emerging modulators for osteogenic differentiation: a combination of chemical and topographical cues for bone microenvironment engineering
Authors: Jesus Diana , Pinho Ana R. , Gomes Maria C. , Oliveira Cláudia S. , Mano João F.
Published: April 2022

Bone tissue engineering has primarily aimed to recreate the bone microenvironment by delivering key biomolecules and/or by modification of scaffolds to guide cell fate towards the osteogenic lineage.
Deposition of triazine-based graphitic carbon nitrideviaplasma-induced polymerisation of melamine
Authors: Ruhmlieb Charlotte , Taplick Maria , Nissen Matz , Baev Ivan , Strelow Christian , Hentschel Sebastian , Dohrmann Marcel , Martins Michael , Kipp Tobias , Mews Alf
Published: April 2022

Millisecond plasma pulses are used to convert vaporised melamine into pure TGCN with a large surface area for efficient water splitting.
Oil foams stabilized by POSS/organosilica particle assemblies: application for aerobic oxidation of aromatic alcohols
Authors: Zhang Shi , Dedovets Dmytro , Pera-Titus Marc
Published: April 2022

Oil foams stabilized by a dual particle system combining surface-active catalytic organosilica particles and amphiphilic polyhedral oligomeric silsesquioxanes afford high catalytic activity in the aerobic oxidation of pure aromatic alcohols.
In situ phase transition induced TM–MoC/Mo2C (TM= Fe, Co, Ni, and Cu) heterostructure catalysts for efficient hydrogen evolution
Authors: Li Jiancheng , Ge Riyue , Lan Panpan , Yang Jack , Feng Jing , Li Ying , Li Sean , Liu Bin , Li Wenxian
Published: April 2022

The decorated TM on MoC/Mo2C interface synergistically optimized the adsorption and desorption of reaction intermediates on the surface of electrocatalysts to improve the HER activity in both acidic and alkaline solutions.
Pseudocapacitive storage in cathode materials of aqueous zinc ion batteries toward high power and energy density
Authors: Gao Yuan , Yin Junyi , Xu Xin , Cheng Yonghong
Published: April 2022

A brief review on the pseudocapacitive storage and rate performance from the perspective of AZIB cathode materials. At last, an outlook is presented to promote the further development of AZIB cathodes.
Improving the efficiency and stability of binary small-molecule organic solar cells by incorporating a small amount of polymer acceptor
Authors: Yin Pan , Ma Yunlong , Zheng Qingdong
Published: April 2022

By incorporating a small amount of polymer acceptor (N2200) into an all-small-molecule host system, a novel ternary device is developed which shows an increased PCE of 12.19% with improved stability in comparison with the corresponding binary device.
Rational understanding of substituent effects on multi carbazole thermally activated delayed fluorescence emitters
Authors: Kim Jingwan , Joo Chul Woong , Woo Seung-Je , Park Jiyong , Lee Jonghee , Kim Yun-Hi
Published: April 2022

Novel multi-carbazole TADF molecules based on a benzocyanide backbone with biphenyl and indolocarbazole, 4CzBN-BP and 4CzBN-ICz, as additional triplet scaffolds.
Orientation control of lyotropic chromonic liquid crystals in the capillary bridge
Authors: Yun Hee Seong , Park Geonhyeong , Yoon Dong Ki
Published: April 2022

LCLCs, PDI-HCl, are oriented in patterned capillary bridges. The given geometric confinement can control the orientation of nematic PDI-HCl to induce uniaxial, escaped, and chiral structures by varying the width of the capillary bridge.
Investigation of the Relation Between Tinnitus, Cognition, and the Amount of Listening Effort
Authors: Degeest Sofie , Kestens Katrien , Keppler Hannah
Published: April 2022

Purpose:

This study aimed to investigate the effect of chronic tinnitus on measures of listening effort and cognitive performance, as well as the relation between cognitive performance and the amount of listening effort obtained by those measures.

Method:

Thirteen normal-hearing young adults with chronic tinnitus were matched with a control group. First, behavioral listening effort was measured using a dual-task paradigm in various favorable and unfavorable listening conditions. Furthermore, verbal working memory, processing speed, selective attention, and cognitive flexibility and inhibition were evaluated.

Results:

A significant and nonsignificant trend toward more listening effort in the tinnitus group was, respectively, found for the quiet listening condition and the condition with a signal-to-noise ratio of +2 dB. No significant differences in cognitive performances were found between the groups, nor were there significant relationships between the cognitive factors and listening effort scores for either the control or tinnitus group.

Conclusions:

Listening effort was increased in the tinnitus group. Although no clear differences in cognitive performance could be found between the tinnitus group and their controls, a trend could be seen whereby selective attention deficits in the subjects with tinnitus may be an important factor that affects the amount of listening effort.