bluuebunny/crossref_metadata_2025 huggingface dataset:
Incidence of cardiovascular-kidney-metabolic syndrome and its risk factors for progression in China
Authors: Chen Aomiao , He Qiuyu , Wu Yichuan , Chen Jiaqi , Ma Xiaoqin , Wang Geningyue , Hu Lingyuan , Wang Zhuotong , Huang Jinming , Xie Xinran , Xue Yaoming , Zheng Zongji , Jia Yijie
Published: August 2024

Background

Cardiovascular-kidney-metabolic syndrome (CKM syndrome) has become one of the leading causes of death. However, its prevalence and factors associated with its progression are unknown. In this study, we investigate the incidence of CKM syndrome in middle-aged and elderly individuals, identify the risk factors for CKM syndrome progression via 4 years of follow-up data, explore CKM syndrome prevalence and identify prevention strategies.

Methods

This was a retrospective cohort study using China Health and Retirement Longitudinal Study (CHARLS) data with a four-year follow-up period (2011--2015), which is a multilevel complex sampling design survey of the Chinese population used to represent the national population. We retrospectively included 4821 participants (27.2% of all participants, mean age = 58 years, 54.1% were female) with sufficient CKM indicator data from CHARLS. We investigated the incidence and progression of CKM syndrome in Chinese adults by building a multivariate logistic regression model to analyze the additional risk factors for CKM progression, focusing on the potential social determinants of health (SDOHs).

Results

In the baseline survey, after weighting, the proportions of patients with stages 0-4 CKM syndrome were 10.5%, 17.0%, 46.3%, 12.1%, and 14.1%, respectively. During the 4-year follow-up, 27.20% of patients experienced CKM deteriorated. A higher CRP (OR =1.55, 95% CI: 1.06-2.28, P = 0.02), Chinese visceral obesity index (CVAI) (OR = 1.81, 95% CI: 1.31-2.52, P < 0.001), and conicity index (CI) (OR = 1.34, 95% CI: 1.01-1.79, P = 0.04) were identified as risk factors for CKM deterioration.

Conclusion

CKM syndrome incidence is extremely high in middle-aged and elderly people in China, with rapid and severe progression. Additional risk factors and predictive indications related to the staged progression of CKM syndrome should be actively explored to achieve the slowing and reversal of CKM syndrome deterioration.

Key Points

This cohort study investigated the prevalence of CKM syndrome and explored the factors related to its progression and recovery.

Question

What is the prevalence of CKM syndrome, and what factors affect its progression?

Findings

In this cohort study of 4821 participants with 4 years of follow-up, a high incidence of CKM syndrome and a high risk of CKM deterioration were observed in the Chinese middle-aged and elderly population.

Meaning

The findings of this study support the recommendations of the AHA that additional risk factors and predictive indicators for the progression of CKM should be actively explored.
Coevolving Residues Distant from the Ligand Binding Site are Involved in GAF Domain Function
Authors: Ahmed Wesam S. , Geethakumari Anupriya M , Sultana Asfia , Tiwari Anmol , Altamash Tausif , Arshad Najla , Visweswariah Sandhya S , Biswas Kabir H
Published: August 2024

Ligand binding to GAF domains regulates the activity of associated catalytic domains in a wide variety of proteins. For instance, cGMP binding to the GAFa domain of phosphodiesterase 5 (PDE5) activates the cGMP-hydrolyzing catalytic domain in the protein. However, the residues involved and the mechanism of GAF domain function are not entirely clear. Here, combining computational and experimental analysis, we show that two highly coevolving residues distant from the ligand binding site play a critical role in GAF domain allostery. Specifically, Statistical Coupling Analysis (SCA) of GAF domain sequences revealed the highest coevolution score for residues L267 and F295. Molecular dynamics (MD) simulations of both apo and holo forms of the wild type and mutant (L267A and F295A) PDE5 GAFa domains revealed significant alterations in structural dynamics and interaction with cGMP. Incorporation of the mutations in a Bioluminescence Resonance Energy Transfer (BRET)-based biosensor, which reports a ligand-induced conformational change, revealed a change in the conformation of the GAF domain and an increase in the EC50of cGMP-induced conformational change. Similar results were obtained regarding cGMP-induced conformational change in the full-length PDE5 and in the fluorescence of the GAF domain fluorescent protein, miRFP670nano3. Finally, structural analysis of conformers observed in MD simulations revealed a possible mechanism underlying the impact of mutations of these two coevolving residues in the PDE5 GAFa domain. Our results provide insight into the role of distant, coevolving residues in GAF domain allostery, and may aid in understanding evolution of allostery in proteins.
Adenosine signaling in glia modulates metabolic state-dependent behavior inDrosophila
Authors: Backer Jean-François De , Karges Thomas , Papst Julia , Coman Cristina , Ahrends Robert , Xu Yanjun , García-Cáceres Cristina , Grunwald Kadow Ilona C.
Published: August 2024

An animal’s metabolic state strongly influences its behavior. Hungry animals prioritize food seeking and feeding behaviors, while sated animals suppress these behaviors to engage in other activities. Additionally, neuronal activity and synaptic transmission are among the most energy expensive processes. Yet neurons do not uptake nutrients from the circulation. Instead, glia fulfill this highly evolutionary conserved function. Recent studies have shown that glia can modulate neuronal activity and behavior. However, how different glia subtypes sense metabolic state and modulate neurons and behavior is incompletely understood. Here, we unravel two types of glia-mediated modulation of metabolic state-dependent behavior. In food-deprived flies, astrocyte-like and perineurial glia promote foraging and feeding, respectively, while cortex glia suppress these behaviors. We further show that adenosine and adenosine receptor modulate intracellular calcium levels in these glia subtypes, which ultimately controls behavior. This study reveals a new mechanism how different glia subtypes sense the metabolic state of the animal and modulate its behavior accordingly.
Genomic sequencing to detect cross-breeding quality in dogs: an example studying disorders in sexual development
Authors: de Gennaro Luciana , Burgio Matteo , Lacalandra Giovanni Michele , Petronella Francesco , L’Abbate Alberto , Ravasini Francesco , Trombetta Beniamino , Rizzo Annalisa , Ventura Mario , Cicirelli Vincenzo
Published: August 2024

Background

Disorders of Sexual Development (DSD) in dogs, similar to humans, arise from irregularities in genetic determinants, gonadal differentiation, or phenotypic sex development. The French Bulldog, a breed that has seen a surge in popularity and demand, has also shown a marked increase in DSD incidence. This study aims to characterize the genetic underpinnings of DSD in a French Bulldog named Brutus, exhibiting ambiguous genitalia and internal sexual anatomy, and to explore the impact of breeding practices on genetic diversity within the breed.

Methods

We utilized a comprehensive approach combining conventional cytogenetics, molecular techniques, and deep sequencing to investigate the genetic profile of Brutus. The sequence data were compared to three other male French Bulldogs genome sequences with typical reproductive anatomy, including Brutus’s father, and the canine reference genome (CanFam6).

Findings

Our findings revealed a 22% mosaicism (78, XX/77, XX), the absence of the SRY gene, and the presence of 43 unique Single Nucleotide Variants (SNVs) not inherited from the father. Notably, the Run of Homozygosity (ROH) analysis showed Brutus has a significantly higher number of homozygous segments compared to other Bulldogs, with a total length of these fragments 50% greater than the average, strongly suggesting this dog is the product of the mating between siblings. While no direct causative genes for the DSD phenotype were identified four candidate loci warranting further investigation were highlighted.

Conclusions

Our study highlighted the need for a better annotated and curated reference dog genome to define genes causative of any specific phenotype, suggests a potential genetic basis for the DSD phenotype in dogs, and underscores the consequences of uncontrolled breeding practices in French Bulldogs. These findings highlight the importance of implementing strategic genetic management to preserve genetic health and diversity in canine populations.
Extensively acquired antimicrobial resistant bacteria restructure the individual microbial community in post-antibiotic conditions
Authors: Baek Jae Woo , Lim Songwon , Park Nayeon , Song Byeongsop , Kirtipal Nikhil , Nielsen Jens , Mardinoglu Adil , Shoaie Saeed , Kim Jae-il , Son Jang Won , Koh Ara , Lee Sunjae
Published: August 2024

In recent years, the overuse of antibiotics has led to the emergence of antimicrobial resistant (AMR) bacteria. To evaluate the spread of AMR bacteria, the reservoir of AMR genes (resistome) has traditionally been identified from environmental samples, hospital environments, and human populations; however, the functional role of AMR bacteria in the human gut microbiome and their persistency within individuals has not been fully investigated. Here, we performed a strain-resolved in-depth analysis of the resistome changes by reconstructing a large number of metagenome-assembled genomes (MAGs) of antibiotics- treated individual’s gut microbiome. Interestingly, we identified two bacterial populations with different resistome profiles, extensively acquired antimicrobial resistant bacteria (EARB) and sporadically acquired antimicrobial resistant bacteria (SARB), and found that EARB showed broader drug resistance and a significant functional role in shaping individual microbiome composition after antibiotic treatment. Furthermore, longitudinal strain analysis revealed that EARB bacteria were inherently carried by individuals and can reemerge through strain switching in the human gut microbiome. Our data on the presence of AMR bacteria in the human gut microbiome provides a new avenue for controlling the spread of AMR bacteria in the human community.
Transposable elements impact the human regulatory landscape through cell type specific epigenomic associations
Authors: Hyacinthe Jeffrey , Bourque Guillaume
Published: August 2024

Transposable elements (TEs) are DNA sequences able to create copies of themselves within the genome. Despite their limited expression due to silencing, TEs still manage to impact the host genome. For instance, some TEs have been shown to act as cis-regulatory elements and be co-opted in the human genome. This highlights that the contributions of TEs to the host might come from their relationship with the epigenome rather than their expression. However, a systematic analysis that relates TEs in the human genome directly with chromatin histone marks across distinct cell types remains lacking. Here we leverage a new dataset from the International Human Epigenome Consortium with 4867 uniformly processed ChIP-seq experiments for 6 histone marks across 175 annotated cell labels and show that TEs have drastically different enrichments levels across marks. Overall, we find that TEs are generally depleted in H3K9me3 histone modification, except for L1s, while MIRs were highly enriched in H3K4me1, H3K27ac and H3K27me3 and Alus were enriched in H3K36me3. Furthermore, we present a generalised profile of the relationship between TEs enrichment and TE age which reveals a few TE families (Alu, MIR, L2) as diverging from expected dynamics. We also find significant differences in TE enrichment between cell types and that in 20% of the cases, these enrichments were cell-type specific. Moreover, we report that at least 4% of cell types-histone-TE combinations featured significant differences in enrichment between healthy and cancer samples. Notably, we identify 456 cell type-histone-TE triplets with strong cell-type specific enrichments. We show that many of these triplets are associated with relevant biological processes and genes expressed in the relevant cell type. These results further support a role for TE in genome regulation and highlight novel associations between TEs and histone marks across cell types.
Canonical and non-canonical PRC1 differentially contribute to the regulation of neural stem cell fate
Authors: Hoffmann Janine , Schütze Theresa M. , Kolodziejczyk Annika , Kränkel Annekathrin , Reinhardt Susanne , Derihaci Razvan P. , Birdir Cahit , Wimberger Pauline , Koseki Haruhiko , Albert Mareike
Published: August 2024

Neocortex development is characterized by sequential phases of neural progenitor cell (NPC) expansion, neurogenesis and gliogenesis. Polycomb-mediated epigenetic mechanisms are known to play important roles in regulating the lineage potential of NPCs during development. The composition of Polycomb Repressive Complex 1 (PRC1) is highly diverse in mammals and was hypothesized to contribute to context-specific regulation of cell fate. Here, we have performed side-by-side comparison of the role of canonical PRC1.2/1.4 and non-canonical PRC1.3/1.5, all of which are expressed in the developing neocortex, in NSC proliferation and differentiation. We found that the deletion ofPcgf2/4in NSCs led to a strong reduction in proliferation and to altered lineage fate, both during the neurogenic and gliogenic phase, whereasPcgf3/5played a minor role. Mechanistically, genes encoding stem cell and neurogenic factors were bound by PRC1 and differentially expressed uponPcgf2/4deletion. Thus, rather than different PRC1 sub-complexes contributing to different phases of neural development, we found that canonical PRC1 played a more significant role in NSC regulation during proliferative, neurogenic and gliogenic phases compared to non-canonical PRC1.
Latent generative modeling of long genetic sequences with GANs
Authors: Szatkownik Antoine , Furtlehner Cyril , Charpiat Guillaume , Yelmen Burak , Jay Flora
Published: August 2024

Synthetic data generation via generative modeling has recently become a prominent research field in genomics, with applications ranging from functional sequence design to high-quality, privacy-preserving artificial in silico genomes. Following a body of work on Artificial Genomes (AGs) created via various generative models trained with raw genomic input, we propose a conceptually different approach to address the issues of scalability and complexity of genomic data generation in very high dimensions. Our method combines dimensionality reduction, achieved by Principal Component Analysis (PCA), and a Generative Adversarial Network (GAN) learning in this reduced space. Using this framework, we generated genomic proxy datasets for very diverse human populations around the world. We compared the quality of AGs generated by our approach with AGs generated by the established models and report improvements in capturing population structure, linkage disequilibrium, and metrics related to privacy leakage. Furthermore, we developed a frugal model with orders of magnitude fewer parameters and comparable performance to larger models. For quality assessment, we also implemented a new evaluation metric based on information theory to measure local haplotypic diversity, showing that generative models yield higher diversity than real genomes. In addition, we addressed the shrinkage issue associated with PCA and generative modeling, examined its relation to the nearest neighbor resemblance metric, and proposed a resolution. Finally, we evaluated the effect of different binarization methods on the quality of the output AGs.
Repetition effects reveal the sub-sequence representation of actions
Authors: Shahbazi Mahdiyar , Pruszynski J. Andrew , Diedrichsen Jörn
Published: August 2024

When a movement sequence is repeated, the second execution is faster than the first. This demonstrates that the brain retains some trace of the just-executed sequence, the earliest form of sequence memory. Currently, it is unclear whether this memory trace is represented at the level of (a) transitions between movements, (b) chunks of multiple movements, or (c) the entire sequence. To answer this question, we instructed human participants to generate sequences of 11 finger presses in a delayed response paradigm. From one trial to the next, segments of variable length (1, 2, 4, 6, 11) could be repeated from the previous trial. We observed that repetition benefits appeared when a segment of 4 consecutive finger presses or longer was repeated from the previous trial. This suggests that the benefit of repetition is not merely the sum of improvements in individual transitions, nor does it require the entire sequence to be repeated. The repetition benefit was small for the first transition of a repeated segment and increased with additional repetitions. This suggests that the memory supporting the repetition effect is mainly activated when a series of past movements matches the memory trace. Planned future movements had less of an effect on the repetition effect. Our results provide insight into the structure of the earliest memory traces for motor sequences.

Significance Statement

Many motor skills involve concatenating single movements into complex sequences. Already after a single execution of a sequence, humans retain a memory trace that accelerates the execution of the sequence if it is repeated in the next trial. Our results show a repetition benefit even when only a small portion of movements from the previous trial is repeated, suggesting that full sequence repetition is not necessary. Detailed analyses indicate that the memory trace is activated when the last 2-3 movements match the current execution. Our work, therefore, sheds light on the structure of the earliest sequence memory and will interest researchers studying motor skill learning and the neural basis of movement control.
The synaptonemal complex aligns meiotic chromosomes by wetting
Authors: Gordon Spencer G. , Rodriguez Alyssa A. , Gu Yajie , Corbett Kevin D. , Lee Chiu Fan , Rog Ofer
Published: August 2024

Abstract

During meiosis, the parental chromosomes are drawn together to enable exchange of genetic information. Chromosomes are aligned through the assembly of a conserved interface, the synaptonemal complex, composed of a central region that forms between two parallel chromosomal backbones called axes. Here we identify the axis-central region interface inC. elegans, containing a conserved positive patch on the axis component HIM-3 and the C-terminus of the central region protein SYP-5. Crucially, the canonical ultrastructure of the synaptonemal complex is altered upon weakening this interface. We developed a thermodynamic model that recapitulates our experimental observations, indicating that the liquid-like central region can assemble by wetting the axes without active energy consumption. More broadly, our data show that condensation drives tightly regulated nuclear reorganization during sexual reproduction.
Awareness and use of the “cognitive enhancer” prescription drug modafinil in medical students
Authors: Novoselova Tatiana V , Myatt Nyree , Murray Esther , Malekigorji Maryam , Robson Lesley G
Published: August 2024

Objective

The use of smart drugs, including modafinil, in high-pressure situations has gathered increasing attention. However, there is a lack of studies exploring their use among medical students. To investigate awareness, usage, and opinions regarding modafinil among medical students to inform student support services.

Design

Approximately two thousand medical students (Years 1-5) were invited to participate in an anonymous survey comprising two sections: awareness/use of modafinil and opinions on its usage. The survey collected no demographic data and ensured participants’ anonymity.

Methods

Online 7-minute survey using MicrosoftForms with data collection for 14 weeks.

Results

The survey had a low response rate. Most respondents were familiar with smart drugs, learning about them from their friends and the media. Many participants (44%) reported using modafinil to enhance attention, focus, productivity, and exam performance. Users generally found the drug effective, with some noting long-lasting effects. However, some users experienced negative effects. Analysis of opinions revealed that respondents mostly did not consider modafinil as cheating and did not feel pressured to use it if others were.

Conclusion

The report provides a preliminary insight into the awareness and use of modafinil in medical students The survey’s low response rate highlights the challenges of investigating drug use related topics through surveys, suggesting other methods should be employed. Nonetheless, the study underscores the need for comprehensive, professionally curated advice and policies aimed at students support to mitigate the risks.
PD-L1 mediated T cell inhibition by regulatory plasma cells induced after sepsis and COVID-19
Authors: Gossez Morgane , Vigneron Clara , Vandermoeten Alexandra , Lepage Margot , Courcol Louise , Coudereau Remy , Paidassai Helena , Jallades Laurent , Lopez Jonathan , Kandara Khalil , Ortillon Marine , Mommert Marine , Fabri Astrid , Peronnet Estelle , Grosjean Clémence , Buisson Marielle , Lukaszewicz Anne-Claire , Rimmelé Thomas , Argaud Laurent , Cour Martin , Py Bénédicte F , Thaunat Olivier , Defrance Thierry , Monneret Guillaume , Venet Fabienne ,   REALISM,   RICO study groups
Published: August 2024

A better understanding of sepsis-induced immunosuppression pathophysiology is desirable for the development of novel therapeutic strategies to prevent and reduce the rates of secondary infections and their associated mortality. Here we demonstrate that PD-L1+CD44+B220LowCD138+IgM+regulatory plasma cells (PCs) are induced in a murine model of sepsis-induced immune alterations and in critically ill patients with bacterial sepsis and COVID-19. This was revealed both by detailed analysis of their phenotypical features and gene expression profile and by functional explorations comparing capacity of purified B cells and PCs to suppress T cell proliferation and IFNɣ secretionex vivo. Sepsis-induced regulatory PCs exerted their suppressive function on T cells through IL-10 production and increased PD-L1 expression independently of regulatory T cells. Our findings thus reveal a novel pathophysiological mechanism of sepsis-induced immunosuppression that involves regulatory PCs. As such, these PCs constitute valid therapeutic targets to improve immune cell functions impaired by sepsis.
A novel classifier of radiographic knee osteoarthritis for use on knee DXA images is predictive of joint replacement in UK Biobank
Authors: Beynon Rhona A , Saunders Fiona R , Ebsim Raja , Faber Benjamin G , Jung Mijin , Gregory Jennifer S , Lindner Claudia , Aspden Richard M , Harvey Nicholas C , Cootes Timothy , Tobias Jonathan H
Published: August 2024

Objectives

DXA scans may offer a novel means of evaluating radiographic knee osteoarthritis (rKOA) in large population studies and through opportunistic screening. We aimed to develop and apply a semi-automated method for assessing rKOA using ∼20,000 knee DXA images from UK Biobank (UKB) and assess its face validity by checking for expected relationships with clinical outcomes.

Methods

Right knee DXA scans were manually annotated for osteophytes to derive corresponding grades. Joint space narrowing (JSN) grades in the medial joint compartment were determined from automatically measured minimum joint space width. Overall rKOA grade (0-4) was determined by combining osteophyte and JSN grades. Logistic regression was employed to investigate the associations of osteophyte, JSN, and rKOA grades with knee pain and hospital-diagnosed knee osteoarthritis (HES-KOA). Cox proportional hazards modelling was used to examine the associations of these variables with risk of subsequent total knee replacement (TKR).

Results

Of the 19,595 participants included (mean age: 63.7), 19.5% had rKOA grade ≥1 (26.1% female; 12.5% male). Grade ≥1 osteophytes and grade ≥1 JSN were associated with knee pain, HES-KOA, and TKR. Higher rKOA grades were linked to stronger associations with these clinical outcomes, with the most pronounced effects observed for TKR. HRs for the association of rKOA grades with TKR were 3.28, 8.75, and 28.63 for grades 1, 2 and 3-4, respectively.

Conclusions

Our DXA-derived measure of rKOA demonstrated a progressive relationship with clinical outcomes. These findings support the use of DXA for classifying rKOA in large epidemiological studies and in future population-based screening.

Key messages

Radiographic knee osteoarthritis (rKOA) can be semi-automatically derived from DXA images.

DXA-derived rKOA shows expected relationships with clinical outcomes of knee osteoarthritis.

DXA imaging presents a viable method for classifying rKOA in large-scale epidemiological research.
Scale and conformal invariance on (A)dS spacetimes
Authors: Farnsworth Kara , Hinterbichler Kurt , Hulík Ondřej
Published: August 2024

We examine the question of scale versus conformal invariance on maximally symmetric curved backgrounds and study general two-derivative conformally invariant free theories of vectors and tensors. For spacetime dimension D>4, these conformal theories can be diagonalized into standard massive fields in which unbroken conformal symmetry nontrivially mixes components of different spins. In D=4, the tensor case becomes a conformal theory mixing a partially massless spin-2 field with a massless spin-1 field. For massless linearized gravity in D=4, we confirm through direct calculation that correlation functions of gauge-invariant operators take the conformally invariant form, despite the absence of standard conformal symmetry at the level of the action.

Published by the American Physical Society
2024
Crystallization and topology-induced dynamical heterogeneities in soft granular clusters
Authors: Bogdan Michał , Pineda Jesus , Durve Mihir , Jurkiewicz Leon , Succi Sauro , Volpe Giovanni , Guzowski Jan
Published: August 2024

Soft-granular media, such as dense emulsions, foams or tissues, exhibit either fluid- or solidlike properties depending on the applied external stresses. Whereas bulk rheology of such materials has been thoroughly investigated, the internal structural mechanics of finite soft-granular structures with free interfaces is still poorly understood. Here, we report the spontaneous crystallization and melting inside a model soft granular cluster—a densely packed aggregate of N∼30−40 droplets engulfed by a fluid film—subject to a varying external flow. We develop machine learning tools to track the internal rearrangements in the quasi-two-dimensional cluster as it transits a sequence of constrictions. As the cluster relaxes from a state of strong mechanical deformations, we find differences in the dynamics of the grains within the interior of the cluster and those at its rim, with the latter experiencing larger deformations and less frequent rearrangements, effectively acting as an elastic membrane around a fluidlike core. We conclude that the observed structural-dynamical heterogeneity results from an interplay of the topological constrains, due to the presence of a closed interface, and the internal solid-fluid transitions. We discuss the universality of such behavior in various types of finite soft granular structures, including biological tissues.

Published by the American Physical Society
2024
Absence of quantum optical coherence in high harmonic generation
Authors: Stammer Philipp
Published: August 2024

The optical phase of the driving field in the process of high harmonic generation and the coherence properties of the harmonics are fundamental concepts in attosecond physics. Here, we consider driving the process by incoherent classical and nonclassical light fields exhibiting an undetermined optical phase. With this, we introduce the notion of quantum optical coherence into high harmonic generation and show that high harmonics can be generated from incoherent radiation despite having a vanishing electric field. We explicitly derive the quantum state of the harmonics when driven by carrier-envelope phase unstable fields and show that the generated harmonics are incoherent and exhibit zero electric field amplitudes. We find that the quantum state of each harmonic is diagonal in its photon number basis, but nevertheless has the exact same photon statistics as the widely considered coherent harmonics. From this, we conclude that assuming coherent harmonic radiation can originate from a preferred ensemble fallacy. These findings have profound implications for attosecond experiments and how to infer the harmonic radiation properties.

Published by the American Physical Society
2024
Correcting angular distortions in Bragg coherent X-ray diffraction imaging
Authors: Chen Huaiyu , Dzhigaev Dmitry , Björling Alexander , Westermeier Fabian , Lyubomirskiy Mikhail , Stuckelberger Michael , Wallentin Jesper
Published: August 2024

Bragg coherent X-ray diffraction imaging (BCDI) has emerged as a powerful technique for strain imaging and morphology reconstruction of nanometre-scale crystals. However, BCDI often suffers from angular distortions that appear during data acquisition, caused by radiation pressure, heating or imperfect scanning stages. This limits the applicability of BCDI, in particular for small crystals and high-flux X-ray beams. Here, we present a pre-processing algorithm that recovers the 3D datasets from the BCDI dataset measured under the impact of large angular distortions. We systematically investigate the performance of this method for different levels of distortion and find that the algorithm recovers the correct angles for distortions up to 16.4× (1640%) the angular step size dθ = 0.004°. We also show that the angles in a continuous scan can be recovered with high accuracy. As expected, the correction provides marked improvements in the subsequent phase retrieval.
A brief review on computer simulations of chalcopyrite surfaces: structure and reactivity
Authors: Nascimento Guilherme Randow , Bazan Selma Fabiana , de Lima Guilherme Ferreira
Published: August 2024

Chalcopyrite, the world's primary copper ore mineral, is abundant in Latin America. Copper extraction offers significant economic and social benefits due to its strategic importance across various industries. However, the hydrometallurgical route, considered more environmentally friendly for processing low-grade chalcopyrite ores, remains challenging, as does its concentration by froth flotation. This limited understanding stems from the poorly understood structure and reactivity of chalcopyrite surfaces. This study reviews recent contributions using density functional theory (DFT) calculations with periodic boundary conditions and slab models to elucidate chalcopyrite surface properties. Our analysis reveals that reconstructed surfaces preferentially expose S atoms at the topmost layer. Furthermore, some studies report the formation of disulfide groups (S2
2−) on pristine sulfur-terminated surfaces, accompanied by the reduction of Fe3+ to Fe2+, likely due to surface oxidation. Additionally, Fe sites are consistently identified as favourable adsorption locations for both oxygen (O2) and water (H2O) molecules. Finally, the potential of computer modelling for investigating collector–chalcopyrite surface interactions in the context of selective froth flotation is discussed, highlighting the need for further research in this area.
Occupational modulation in the (3+1)-dimensional incommensurate structure of (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenoxybutanoic acid dihydrate
Authors: Sanders Kyana M. , Bruffy Samantha K. , Buller Andrew R. , Petříček Václav , Guzei Ilia A.
Published: August 2024

The incommensurately modulated structure of (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenoxybutanoic acid dihydrate (C11H15NO4·2H2O or I·2H2O) is described in the (3+1)-dimensional superspace group P212121(0β0)000 (β = 0.357). The loss of the three-dimensional periodicity is ascribed to the occupational modulation of one positionally disordered solvent water molecule, where the two positions are related by a small translation [ca 0.666 (9) Å] and ∼168 (5)° rotation about one of its O—H bonds, with an average 0.624 (3):0.376 (3) occupancy ratio. The occupational modulation of this molecule arises due to the competition between the different hydrogen-bonding motifs associated with each position. The structure can be very well refined in the average approximation (all satellite reflections disregarded) in the space group P212121, with the water molecule refined as disordered over two positions in a 0.625 (16):0.375 (16) ratio. The refinement in the commensurate threefold supercell approximation in the space group P1121 is also of high quality, with the six corresponding water molecules exhibiting three different occupancy ratios averaging 0.635:0.365.
2,4-Diarylpyrroles: synthesis, characterization and crystallographic insights
Authors: Farfán-Paredes Mónica , Santillan Rosa
Published: August 2024

Three 2,4-diarylpyrroles were synthesized starting from 4-nitrobutanones and the crystal structures of two derivatives were analysed. These are 4-(4-methoxyphenyl)-2-(thiophen-2-yl)-1H-pyrrole, C15H13NOS, and 3-(4-bromophenyl)-2-nitroso-5-phenyl-1H-pyrrole, C16H11BrN2O. Although pyrroles without substituents at the α-position with respect to the N atom are very air sensitive and tend to polymerize, we succeeded in growing an adequate crystal for X-ray diffraction analysis. Further derivatization using sodium nitrite afforded a nitrosyl pyrrole derivative, which crystallized in the triclinic space group P\overline{1} with Z = 6. Thus, herein we report the first crystal structure of a nitrosyl pyrrole. Interestingly, the co-operative hydrogen bonds in this NO-substituted pyrrole lead to a trimeric structure with bifurcated halogen bonds at the ends, forming a two-dimensional (2D) layer with interstitial voids having a radius of 5 Å, similar to some reported macrocyclic porphyrins.
Indexing neutron transmission spectra of a rotating crystal
Authors: Morawiec Adam
Published: August 2024

Neutron time-of-flight transmission spectra of mosaic crystals contain Bragg dips, i.e., minima at wavelengths corresponding to diffraction reflections. The positions of the dips are used for investigating crystal lattices. By rotating the sample around a fixed axis and recording a spectrum at each rotation step, the intensity of the transmitted beam is obtained as a function of the rotation angle and wavelength. The questions addressed in this article concern the determination of lattice parameters and orientations of centrosymmetric crystals from such data. It is shown that if the axis of sample rotation is inclined to the beam direction, the reflection positions unambiguously determine reciprocal-lattice vectors, which is not the case when the axis is perpendicular to the beam. Having a set of such vectors, one can compute the crystal orientation or lattice parameters using existing indexing software. The considerations are applicable to arbitrary Laue symmetry. The work contributes to the automation of the analysis of diffraction data obtained in the neutron imaging mode.
An associative text analyzer to facilitate effectiveness of exploring historical texts for digital humanities
Authors: Chen Chih-Ming , Chen Xian-Xu
Published: August 2024

Purpose

This study aims to develop an associative text analyzer (ATA) to support users in quickly grasping and interpreting the content of large amounts of text through text association recommendations, facilitating the identification of the contextual relationships between people, events, organization and locations for digital humanities. Additionally, by providing text summaries, the tool allows users to link between distant and close readings, thereby enabling more efficient exploration of related texts.

Design/methodology/approach

To verify the effectiveness of this tool in supporting exploration of historical texts, this study uses a counterbalanced design to compare the use of the digital humanities platform for Mr. Lo Chia-Lun’s Writings (DHP-LCLW) with and without the ATA to assist in exploring different aspects of text. The study investigated whether there were significant differences in effectiveness for exploring textual contexts and technological acceptance as well as used semi-structured in-depth interviews to understand the research participants’ viewpoints and experiences with the ATA.

Findings

The results of the experiment revealed that the effectiveness of text exploration using the DHP-LCLW with and without the ATA varied significantly depending on the topic of the text being explored. The DHP-LCLW with the ATA was found to be more suitable for exploring historical texts, while the DHP-LCLW without the ATA was more suitable for exploring educational texts. The DHP-LCLW with the DHP-LCLW was found to be significantly more useful in terms of perceived usefulness than the DHP-LCLW without the ATA, indicating that the research participants believed the ATA was more effective in helping them efficiently grasp the related texts and topics during text exploration.

Practical implications

The study’s practical implications lie in the development of an ATA for digital humanities, offering a valuable tool for efficiently exploring historical texts. The ATA enhances users’ ability to grasp and interpret large volumes of text, facilitating contextual relationship identification. Its practical utility is evident in the improved effectiveness of text exploration, particularly for historical content, as indicated by users’ perceived usefulness.

Originality/value

This study proposes an ATA for digital humanities, enhancing text exploration by offering association recommendations and efficient linking between distant and close readings. The study contributes by providing a specialized tool and demonstrating its perceived usefulness in facilitating efficient exploration of related texts in digital humanities.
Letters as organizational rhetoric on environmental social and governance (ESG): the case of Larry Fink and BlackRock from 2018 to 2023
Authors: Thompson Gareth
Published: August 2024

Purpose

This paper is intended as an original contribution to researching ESG from a PR perspective, as well as offering a case study of the use of letters as a mode of corporate communication.

Design/methodology/approach

The methodology is interdisciplinary but is centred on a critical discourse analysis of the organizational rhetoric on ESG in the annual letters of BlackRock CEO Larry Fink from 2018 to 2023. The article also considers the content of the BlackRock letters alongside the campaign rhetoric deployed by opponents to ESG over the same period.

Findings

The analysis of the letters showed up a difference in tempo and tone between the courteous, collaborative and somewhat “corporate” style of text in the Fink letters and the more urgent and confrontational tone of opponents that adopted a populist line of argumentation against ESG in general and Larry Fink and BlackRock in particular.

Practical implications

While advantages can accrue to CEOs and corporations for speaking out on issues, there are also perils awaiting in the contemporary environment for opinion. The findings suggest it is also important to gauge the intensity of cultural and political division in society when speaking out on contentious issues and make a judgement on whether to proceed based on that analysis. Moreover, in countries where the middle ground of public opinion has eroded, ideology and cultural affiliations can prevail instead of openness to argument and counter-argument on topics such as climate change.

Originality/value

The paper presents a fresh case study of a CEO who has been prominent in shaping the discourse on ESG, which has itself become is a matter of contemporary relevance to public relations. The findings offer original insights that are additive to existing guidance and criteria for CEOs deciding to speak out on issues on behalf of their organizations.
Can frontline employees help consumers improve their financial planning behavior? Implications from triadic analysis
Authors: Siahtiri Vida , Weiger Welf Hermann , Tetteh-Afi Christian , Kraemer Tobias
Published: August 2024

Purpose

As consumer debt can substantially impair subjective well-being, it is crucial for research to gain insights into how consumers can be motivated to improve financial planning. This paper aims to investigate how frontline employees in financial services can help consumers regulate their financial planning behaviors and how financial service providers can effectively support their frontline employees in this effort through leadership and organizational climate.

Design/methodology/approach

We incorporate regulatory focus theory and conservation of resource theory to develop a conceptual model that we test in a triadic study with a unique dataset collected from consumers, frontline employees, and managers in the banking sector.

Findings

We find that frontline employees must pay attention to the details of consumers’ needs and customize the service to those needs to trigger consumer promotion focus and stimulate consumers’ financial planning behaviors. Moreover, our results emphasize that the organization must act as an integrated entity. Thus, a manager’s servant leadership and an organizational climate of customer stewardship are crucial for frontline employees to transform consumers’ financial planning behaviors.

Research limitations/implications

The study highlights frontline employees’ key role in motivating consumer financial planning behavior, offering a new perspective in transformative service research on enhancing financial well-being.

Practical implications

The findings provide financial service providers with actionable implications for enhancing consumers’ financial planning. This benefits both consumers and financial institutions, as customers with greater spending power can buy more financial products.

Originality/value

This study advances transformative service research on consumer financial planning behavior, which has largely focused on consumer-related or society-level variables, by exploring the role of frontline employees and organizational support in terms of leadership and climate.
Students’ first professional placement: unravelling expectations and realities
Authors: Eastgate Lindsay , Bialocerkowski Andrea , Creed Peter , Hood Michelle , Machin Michael Anthony , Brough Paula , Winterbotham Sonya
Published: August 2024

Purpose

This study aims to examine the anticipated and actual challenges encountered by occupational therapy and physiotherapy students during their first full-time professional placement and to understand the strategies they implemented to manage their multiple life roles.

Design/methodology/approach

Longitudinal qualitative research examined students’ anticipated and reported challenges with their first block professional placement and the strategies they implemented during it. In total, 22 occupational therapy and physiotherapy students were interviewed at two time points (pre- and post-placement), producing 44 interview data points. Transcribed interviews were analysed thematically using a hybrid approach.

Findings

Pre-placement, students perceived potential challenges related to the distance between their placement location and where they resided and their ability to maintain balance in their multiple roles. Post-placement, the main reported challenge was maintaining role balance, due to unexpected challenges and students’ unanticipated tiredness. Students implemented strategies to assist with managing multiple roles and reflected on the benefits and drawbacks of placements. They also considered the necessary future adjustments.

Practical implications

This study highlighted the importance of social support and the need for proactive recovery strategies to negate the tiredness that students experienced on placement.

Originality/value

This is the first study, to our knowledge, to investigate how allied health students, on their first block of professional placement, balanced their multiple roles over time.
Health communication and social media: Asian perspective
Authors: Afifi Subhan , Yaman Aris , Bakti I Gede Mahatma Yuda , Sumaedi Sik
Published: August 2024

Purpose

This study aims to conduct a bibliometric assessment of existing literature in the fields of health communication and social media in the Asian context.

Design/methodology/approach

Using 265 Scopus-indexed papers, a comprehensive bibliometric study was performed, incorporating both performance and science mapping analyses.

Findings

The results reveal an increasing trend in the publication of this topic. This study also identified the top author, country, articles and author collaboration clusters. Four primary themes emerged from the publications: “Papillomavirus” and “the COVID-19 pandemic” were categorized as niche themes; “gender and cohort” was identified as a basic theme; and “behavioral intention” was classified as an emerging or declining theme. These can serve as the foundations for future research directions.

Research limitations/implications

This research used only the Scopus database as its data source. However, future bibliometric research could investigate other databases.

Practical implications

This paper has practical implications for researchers, health communication managers, government and policymakers. It provides valuable information that can guide researchers in conducting new studies, fostering collaborations and conducting further bibliometric analyses. Health communication managers can use this paper to design and manage social media-based health communication programs. The government could leverage these findings to support evidence-based policy implementation in the field of health communication.

Originality/value

This study, to the best of the authors’ knowledge, marks the first bibliometric analysis focused on the literature in the field of health communication and social media in the Asian context.