bluuebunny/crossref_metadata_2025_split huggingface dataset:
Investigating the Role of Novel Benzotrithiophene-Based Bat-Shaped Non-Fullerene Acceptors for High Performance Organic Solar Cells
Authors: Atiq Kainat , Hussain Riaz , Adnan Muhammad , Khan Muhammad Usman , Irshad Zobia , Yaqoob Junaid , Khalid Muhammad , Assiri Mohammed A. , Imran Muhammad , Lim Jongchul 
Published: August 2022

The development of an effective building blocks considered the boon in constructing highly efficient nonfullerene electron acceptors (NFEAs). The first theoretical design and investigation of environmental-friendly groups for changing potential end-capped electron acceptor molecules for high-performance environmental-friendly OSCs is proposed in this study. We developed BTT-based [Formula: see text]–[Formula: see text]–[Formula: see text]–[Formula: see text]–[Formula: see text] (acceptor–bridge–core–bridge–acceptor) type, neoteric Bat-shaped environmental-friendly acceptor molecules (K1–K6) for the first time by replacing the electronegative –F group of BTT with four electron-withdrawing (–CN, –COOCH3, –NO2, –Cl) groups. K1–K6 has its exciton-binding energy ([Formula: see text]), open-circuit voltage ([Formula: see text]), frontier molecular orbital analysis (FMO), transition density matrix (TDM) analysis, electron and hole reorganization energy ([Formula: see text]e, [Formula: see text]h), density of state (DOS) graphs, and transition energy Ex values computed and compared to the recently proposed high-performance BTT molecule. According to the research, the photovoltaic, photo-physical and electrical applications of proposed molecules K1–K6 are comparable to those of [Formula: see text]. When compared to reference [Formula: see text] and proposed molecules, K6 tested to be the proverbial optoelectronic compound for OSCs due to its low [Formula: see text] (2.05[Formula: see text]eV), lowest [Formula: see text] (1.57[Formula: see text]eV), highest [Formula: see text] max values of 790.61[Formula: see text]nm in CHCl3, 0.95[Formula: see text]V value for [Formula: see text] and comparable [Formula: see text] (0.482[Formula: see text]eV). The superposition of orbitals and lucrative charge shift from the highest occupied molecular orbital (HOMO) (PTB7-Th) to the lowest unoccupied molecular orbital (LUMO) were verified by charge transfer study among the K6: PTB7-Th combine. As a result, the proposed molecules (K1–K6) with exceptional optoelectronic capabilities are suggested as the best harmless alternative materials for creating proficient and environmental-friendly OSCs.
Effect of Different Dietary Zinc Sources on Growth, Element Deposition, Antioxidation, Lipid Metabolism, and Related Gene Expression in Hybrid Grouper (♀ Epinephelus fuscoguttatus × ♂ E. lanceolatus)
Authors: Wang Renkai , Ren Yanli , Javad Hafiz Umer , Luo Jieer , Zhou Meng , Shu Xugang 
Published: August 2022

This study investigated the effect of different supplements of Zn on the growth performance, antioxidant, lipid metabolism, and element deposition of hybrid grouper (♀ Epinephelus fuscoguttatus × ♂ E. lanceolatus). A total of 180 juvenile groupers (bodyweight

10.02
±
0.01

g) were divided into three groups of 20 fish each and fed with ZnSO4, nanozinc oxide (Nano-ZnO), and dihydromyricetin-Zn (DMY-Zn) for 8 weeks(the content of Zn were 123,122.11, and 120.72 mg/kg). The findings revealed that DMY-Zn had a substantial impact on growth, feed conversion ratio, and protein efficiency ratio, whereas Nano-ZnO had a significant impact on feed conversion ratio and protein efficiency ratio. Furthermore, DMY-Zn had a positive effect on the high-density lipoprotein (HDL) content and significantly upregulated the lipid synthesis gene expression (FASN and ACACA) in the liver. The fish fed DMY-Zn had larger levels of catalase (CAT) in both the serum and liver, as well as Cu/Zn-superoxide dismutase (SOD) enzymes in muscle. In terms of antioxidant-related gene expression, the DMY-Zn treatment upregulated the expression of SOD1, Keap1b, and Mt2. Moreover, DMY-Zn also had a prominent effect on element deposition, increasing the concentration of Fe and Zn in the fish liver and muscle and Cu only in the fish muscle. The results revealed that a fish-fed diet enriched with DMY-Zn had significantly higher antioxidant and lipid metabolism activities than a ZnSO4-fed diet. In conclusion, dietary DMY-Zn treatment appears to be effective in increasing hybrid grouper growth, element deposition, antioxidant activity, and lipid metabolism.
Sexual Dysfunction in Remitted Female Patients with Depression on SSRIs: Associated Factors and Relation to Marital Satisfaction and Quality of Life
Authors: Penubarthi Sravanthi , Kailash Shabeeba Z. , Sureshkumar Kailash , Rajalakshmi Aarya Krishnan 
Published: August 2022

Background: Sexual dysfunction, a potential side effect of selective serotonin reuptake inhibitors (SSRIs), can lead to marital dissatisfaction in remitted depression patients, affecting their quality of life (QOL), and all of these are risk factors for treatment noncompliance. We aimed to estimate the proportion of female sexual dysfunction and its subtypes compared to the general population and correlate it with various factors, including marital satisfaction and QOL, in remitted depressive patients on SSRI treatment. Methods: This analytical cross-sectional study assessed 116 women, comprising 58 patients aged 18– to 45 years with rsemitted depression on SSRI monotherapy for a minimum of six weeks and their age-matched comparative group. Hamilton Depression Rating Scale was used to assess depression severity and Female Sexual Functional Index, to assess sexual dysfunction. Couple Satisfaction Index and WHOQOL-BREF version were used to assess marital satisfaction and QOL, respectively. Results: In total, 56.89% of the patients had sexual dysfunction, compared to 39.65% in the general population. Exploratory analyses revealed that overall sexual functioning had a significant positive correlation with education (P = .002), marital satisfaction ( P < .001), and QOL ( P < .01), and a significant negative correlation with the age of onset of depression ( P = .004), total marital duration ( P = .02), and duration of current treatment ( P = .02). Conclusion: Sexual dysfunction is common in remitted female depression patients on SSRI treatment, which may further impair their marital satisfaction and QOL. Hence, routine screening for sexual dysfunction is necessary for them.
The Twenty Five Most Important Studies in Workplace Health Promotion
Authors: Terry Paul E. 
Published: August 2022

In what direction has workplace wellness research been evolving over the past 20 years? What proportion of occupational health researchers have been focusing on how health impacts work compared to researchers who ask how work affects health? This editorial poses an audacious, albeit largely subjective, question. That is, what have been the most important research studies about workplace wellness? Readers are invited to respond with their opinions about seminal studies we missed. Readers are also challenged with a thought experiment and exercise designed to organize the past decades of workplace wellness studies into a table that identifies trends in this research domain. Based on trends, I posit that researchers are waning in their interest in how health affects work productivity and healthcare costs and waxing in their considerations of how work affects well-being.
Palliative Care in Advanced Alzheimer’s Disease Dementia: Evaluation of the Answers Given by Caregivers and Physicians to the Accuracy of Surprise Question, as a Prognostic Tool
Authors: Yuyama Erika Kiyomi , Lima Nereida Kilza da Costa , Ferrioli Eduardo , dos Santos André Filipe Junqueira , Amorim Rivia Siqueira , Moriguti Julio Cesar 
Published: August 2022

Introduction: Alzheimer’s disease (AD) dementia is the sixth leading cause of death in the United States. The surprise question (SQ) “Would you be surprised if this patient were to die within the next 12 months?” was used to identify death-risk patients, who could benefit from palliative care. Objective: To examine the prognostic accuracy of the SQ by physicians and caregivers in outpatients with AD dementia. Methods: This is a longitudinal and prospective study involving 101 patients along 1 year, applying the SAS 9.2 software and adopting a .05 P-value to assess the variables that influenced answers to the accuracy of SQ using the chi-square test. Results: 27 patients (26.7%) died during the follow-up. When caregivers answered the SQ, it presented a 51.8% sensitivity (CI 31.9 - 71.3), a 66.7% negative predictive value (20.7 - 63.6), a 56.2% specificity (CI 29.8 - 80.2), and a 40.9% positive predictive value of (CI 43.0 - 85.4) with a 53.4% accuracy (CI 38.5 - 68.4). When physicians answered, the SQ had an 88.8% sensitivity (CI 70.8 - 97.6), a 40% negative predictive value (CI 5.2 - 85.3), a 12.5% specificity (CI 1.5 - 38.3), a 63.1% positive predictive value (CI 45.9 - 78.1) with a 60.4% accuracy (CI 45.8 - 75). Conclusion: SQ remains a good tool with high sensitivity for the identification of patients with advanced AD dementia when presented to the attending physician for planning palliative advanced care with accuracy of 60.4% and caregivers’ accuracy of 53.4%.
Therapeutic journey of adolescents and young adults with severe dysmenorrhea and endometriosis
Authors: Le Roux Anique , McCall Jennifer , Pudwell Jessica , Pyper Jamie S , Bougie Olga 
Published: August 2022

Introduction: We aimed to appreciate the diagnostic and therapeutic journey of young women with endometriosis including disease presentation, obstacles to diagnosis and management, and impact on their life. Methods: We employed a mixed-method design, including chart review, 94-item questionnaire assembled from components of the EPHect EPQ-S and semi-structured interviews. The study setting was Kingston Health Sciences Centre in Kingston, Ontario. Participants were women under 28 years with severe dysmenorrhea. Questionnaire data was analyzed using descriptive statistics. Interviews were coded using the constant comparative analysis method by two analyzers and inter-rater reliability was calculated, then data were compared using a cross-sectional method. Results: Twenty-four participants were identified through chart review, 10 completed the questionnaire, and 5 participated in the interviews. Questionnaire participants, mean age 24.5 years ± 2.3, reported initial pelvic pain at a mean age of 13.9 years (SD 1.9). Fifty percent of participants have an endometriosis diagnosis, at a mean age of 19.2 years (SD 2.6). Three major themes emerged from our analysis. The journey with disease and therapy begins long before diagnosis and creates a culture of self-directed care. Lack of knowledge about endometriosis and women’s health by health care professionals and the public delays diagnosis and therapy. Endometriosis broadly impacts every aspect of an individual’s life. Conclusion: We found that young adults with severe dysmenorrhea and/or endometriosis present with symptoms at a young age. They encounter multiple obstacles in reaching a diagnosis and obtaining therapy. They often self-manage their pelvic pain and experience reduced quality of life.
Composition analysis of exudates produced by conifers grown in Taiwan and their antifungal activity
Authors: Tsao Nai-Wen , Lin Yen-Chi , Tseng Yen-Hsueh , Chien Shih-Chang , Wang Sheng-Yang 
Published: August 2022

AbstractExudates are involved in the defense mechanism of trees; they could work against insects or microorganisms through a physical or chemical system. The main components of exudates are terpenoids. This study identified the main compounds of exudates from 13 conifers of Taiwan using gas chromatogram–mass spectrometry (GC–MS) and spectroscopic analysis. The results revealed that the main volatiles were α-pinene, β-ocimene, β-pinene, sabinene, and caryophyllene. On the other hand, the main nonvolatile compounds were diterpenoids, which were classified into three skeletons (abietane-, labdane-, and pimarane-types). Among these, abietane-type presented in Pinaceae and in most of Cupressaceae; labdane-type presented in Pinaceae and in all of Cupressaceae and Araucariaceae; pimarane-type existed in both Pinaceae and Cupressaceae. Furthermore, the epigenetics of conifers analysis results by GC–MS and heteronuclear single quantum coherence (HSQC) of nuclear magnetic resonance (NMR) fingerprints were similar to traditional taxonomy classification; it indicated that exudates chemotaxonomy by using GC–MS and HSQC profiling is a useful technology to classify the conifers. Besides, the exudates of Pinus elliottii, Pinus taiwanensis, Calocedrus macrolepis and Chamaecyparis formosensis possessed the strong antifungal activity. For white-rot fungus, Trametes versicolor, Pinus morrisonicola, Chamaecyparis obtusa, and Araucaria heterophylla exhibited the higher antifungal index. For brown-rot fungus, Laetiporus sulphureus, Pinus elliottii, Pinus morrisonicola, and Chamaecyparis formosensis revealed a good antifungal activity.
Identifying host-specific amino acid signatures for influenza A viruses using an adjusted entropy measure
Authors: Zhang Yixiang , Eskridge Kent M. , Zhang Shunpu , Lu Guoqing 
Published: August 2022

Abstract
Background
Influenza A viruses (IAV) exhibit vast genetic mutability and have great zoonotic potential to infect avian and mammalian hosts and are known to be responsible for a number of pandemics. A key computational issue in influenza prevention and control is the identification of molecular signatures with cross-species transmission potential. We propose an adjusted entropy-based host-specific signature identification method that uses a similarity coefficient to incorporate the amino acid substitution information and improve the identification performance. Mutations in the polymerase genes (e.g., PB2) are known to play a major role in avian influenza virus adaptation to mammalian hosts. We thus focus on the analysis of PB2 protein sequences and identify host specific PB2 amino acid signatures.

Results
Validation with a set of H5N1 PB2 sequences from 1996 to 2006 results in adjusted entropy having a 40% false negative discovery rate compared to a 60% false negative rate using unadjusted entropy. Simulations across different levels of sequence divergence show a false negative rate of no higher than 10% while unadjusted entropy ranged from 9 to 100%. In addition, under all levels of divergence adjusted entropy never had a false positive rate higher than 9%. Adjusted entropy also identifies important mutations in H1N1pdm PB2 previously identified in the literature that explain changes in divergence between 2008 and 2009 which unadjusted entropy could not identify.

Conclusions
Based on these results, adjusted entropy provides a reliable and widely applicable host signature identification approach useful for IAV monitoring and vaccine development.
Cluster randomised trials with a binary outcome and a small number of clusters: comparison of individual and cluster level analysis method
Authors: Thompson Jennifer A. , Leyrat Clemence , Fielding Katherine L. , Hayes Richard J. 
Published: August 2022

Abstract
Background
Cluster randomised trials (CRTs) are often designed with a small number of clusters, but it is not clear which analysis methods are optimal when the outcome is binary. This simulation study aimed to determine (i) whether cluster-level analysis (CL), generalised linear mixed models (GLMM), and generalised estimating equations with sandwich variance (GEE) approaches maintain acceptable type-one error including the impact of non-normality of cluster effects and low prevalence, and if so (ii) which methods have the greatest power. We simulated CRTs with 8–30 clusters, altering the cluster-size, outcome prevalence, intracluster correlation coefficient, and cluster effect distribution. We analysed each dataset with weighted and unweighted CL; GLMM with adaptive quadrature and restricted pseudolikelihood; GEE with Kauermann-and-Carroll and Fay-and-Graubard sandwich variance using independent and exchangeable working correlation matrices. P-values were from a t-distribution with degrees of freedom (DoF) as clusters minus cluster-level parameters; GLMM pseudolikelihood also used Satterthwaite and Kenward-Roger DoF.

Results
Unweighted CL, GLMM pseudolikelihood, and Fay-and-Graubard GEE with independent or exchangeable working correlation matrix controlled type-one error in > 97% scenarios with clusters minus parameters DoF. Cluster-effect distribution and prevalence of outcome did not usually affect analysis method performance. GEE had the least power. With 20–30 clusters, GLMM had greater power than CL with varying cluster-size but similar power otherwise; with fewer clusters, GLMM had lower power with common cluster-size, similar power with medium variation, and greater power with large variation in cluster-size.

Conclusion
We recommend that CRTs with ≤ 30 clusters and a binary outcome use an unweighted CL or restricted pseudolikelihood GLMM both with DoF clusters minus cluster-level parameters.
Leveraging artificial intelligence and data science techniques in harmonizing, sharing, accessing and analyzing SARS-COV-2/COVID-19 data in Rwanda (LAISDAR Project): study design and rationale
Authors: Nishimwe Aurore , Ruranga Charles , Musanabaganwa Clarisse , Mugeni Regine , Semakula Muhammed , Nzabanita Joseph , Kabano Ignace , Uwimana Annie , Utumatwishima Jean N. , Kabakambira Jean Damascene , Uwineza Annette , Halvorsen Lars , Descamps Freija , Houghtaling Jared , Burke Benjamin , Bahati Odile , Bizimana Clement , Jansen Stefan , Twizere Celestin , Nkurikiyeyezu Kizito , Birungi Francine , Nsanzimana Sabin , Twagirumukiza Marc 
Published: August 2022

Abstract
Background
Since the outbreak of COVID-19 pandemic in Rwanda, a vast amount of SARS-COV-2/COVID-19-related data have been collected including COVID-19 testing and hospital routine care data. Unfortunately, those data are fragmented in silos with different data structures or formats and cannot be used to improve understanding of the disease, monitor its progress, and generate evidence to guide prevention measures. The objective of this project is to leverage the artificial intelligence (AI) and data science techniques in harmonizing datasets to support Rwandan government needs in monitoring and predicting the COVID-19 burden, including the hospital admissions and overall infection rates.

Methods
The project will gather the existing data including hospital electronic health records (EHRs), the COVID-19 testing data and will link with longitudinal data from community surveys. The open-source tools from Observational Health Data Sciences and Informatics (OHDSI) will be used to harmonize hospital EHRs through the Observational Medical Outcomes Partnership (OMOP) Common Data Model (CDM). The project will also leverage other OHDSI tools for data analytics and network integration, as well as R Studio and Python. The network will include up to 15 health facilities in Rwanda, whose EHR data will be harmonized to OMOP CDM.

Expected results
This study will yield a technical infrastructure where the 15 participating hospitals and health centres will have EHR data in OMOP CDM format on a local Mac Mini (“data node”), together with a set of OHDSI open-source tools. A central server, or portal, will contain a data catalogue of participating sites, as well as the OHDSI tools that are used to define and manage distributed studies. The central server will also integrate the information from the national Covid-19 registry, as well as the results of the community surveys. The ultimate project outcome is the dynamic prediction modelling for COVID-19 pandemic in Rwanda.

Discussion
The project is the first on the African continent leveraging AI and implementation of an OMOP CDM based federated data network for data harmonization. Such infrastructure is scalable for other pandemics monitoring, outcomes predictions, and tailored response planning.
International guidelines to inform policy development to address client violence in South Africa: an ATA-document analysis
Authors: Pretorius Lucé , Herbst Alida G. 
Published: August 2022

AbstractBackgroundResearch shows that the most typical response to client violence has been to implement policies that safeguard social workers at their workplaces. This article examined, through a document analysis, the international norms for the protection of social workers. The goal of the document analysis was to inform policy development in South Africa against client violence.MethodsThe researchers found, selected, analysed, and synthesised 17 international policies, frameworks, protocols, guidelines, and legislative frameworks using the applied thematic analysis (ATA) approach. The data was analysed at three levels, and open coding yielded 18 codes.ResultsThe codes were refined into three main themes and subthemes related to protecting social workers from client violence: (1) employers inspired a culture of safety and security within the work-environment, (2) social workers prioritised their safety by using their clinical skills, and (3) actively implementing initiatives to ensure the safety of social workers.ConclusionsThe research highlighted social work safety while providing services at an office, visiting sites, or traveling. Examining these practicalities provided valuable data that can inform policy development processes in different countries.
Effectiveness comparison of inpatient vs. outpatient pulmonary rehabilitation: a systematic review
Authors: Molinier Virginie , Alexandre François , Heraud Nelly 
Published: August 2022

Abstract
Background
Pulmonary rehabilitation (PR) is the cornerstone of nonpharmacological treatments in chronic respiratory disease (CRD) management. PR can be performed in different settings, the most frequent of which are inpatient (inPR) and outpatient (outPR) management. In the literature, these two distinct modalities are generally considered to be the same intervention. Yet, they differ in terms of the length of stay, social support, and the time the patient is not in their normal environment, and the presumed absence of differences in terms of efficacy has never been established.

Purpose
To identify studies that directly compared the effects of inPR and outPR on patients with all types of CRDs through a systematic review and to synthesize the evidence regarding the effectiveness comparison of both modalities.

Methods
A literature search was performed on PubMed, Web of Science, and Cochrane Library on 24 March 2022. The inclusion criteria were: articles with adults with chronic respiratory disease and comparing inPR versus outPR in at least one PR outcome.

Results
Seven hundred thirty-six articles were retrieved from the databases. Six retrospective articles met the inclusion criteria. A best-evidence synthesis (BES) was carried out. Eight outcomes could be found in the included papers. For healthcare burden and refusals, no data could be extracted, and thus no BES was performed. For the eight remaining outcomes, two results were in favor of inPR with moderate evidence (HRQoL and psychological status), three were in favor of no difference between inPR and outPR with moderate or limited evidence (muscle strength, dropouts/adherence, and survival status), and three led to conflicting results (exercise tolerance, dyspnea, and economic costs).

Conclusion
With the current state of knowledge, the majority of the studies converge towards an absence of differences between inPR and outPR or in favor of inPR for seven out of eight outcomes, albeit with moderate, limited, or conflicting evidence. The greater effectiveness of inPR for some outcomes will have to be confirmed in a well-designed RCT in order to orient public health policies in terms of the development of PR with the best evidence-based medicine approach.

Trial registration
PROSPERO: CRD42020166546.