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Fostering Research Integrity through Training: The training materials of four EU-funded projects through the lens of pedagogical underpinnings and three taxonomies of learning. 通过培训促进研究诚信:通过教学基础和三种学习分类的视角,为四个欧盟资助项目提供培训材料。
Pub Date : 2025-09-26 eCollection Date: 2025-01-01 DOI: 10.12688/openreseurope.20826.1
Erika Löfström, Tom Lindemann, Fenneke Blom, Natalie Evans, Mariette van den Hoven, Giulia Inguaggiato, Panagiotis Kavouras, Dirk Lanzerath, Julia Priess-Buchheit, Rita Santos, Anu Tammeleht, P J Wall, Linda Zollitsch

Background: This article provides an analysis of the pedagogical underpinnings that characterise the research integrity (RI) training approaches and materials developed by four European Union - funded projects. The approaches taken by these projects include a dialogical approach, an empowerment approach, a virtue ethics approach, and a constructivist case-based approach. We analysed the materials/trainings created in the projects. In doing so, we propose how to make use of a structured way of working with learning objectives, in order to ensure that research integrity training meets the needs of its target groups.

Methods: We applied qualitative, deductive content analysis in which we analysed the learning objectives stated in the training schemes of the four projects. A total of 46 learning objectives were analysed using three learning taxonomies, namely the revised Bloom's Taxonomy, the SOLO Taxonomy, and the Taxonomy of Significant Learning.

Results: The results show that the four RI trainings make use of either a constructivist or a socio-constructivist understanding of learning, implement activating and engaging learning activities, and emphasise high-order learning objectives.

Conclusions: The analysis suggests that taxonomies are applicable to various pedagogical underpinnings and can help trainers to communicate the objectives of training and learners to relate their expectations to the objectives. We identify implications for training design and suggest recommendations for training developers. It is advisable to pay attention to learning objectives dedicated to foster the higher levels of learning and understanding. Less commonly applied taxonomies in the context of integrity training, such as the Taxonomy of Significant Learning can help to identify relevant learning objectives both for trainers as well as learners. Research cultures and disciplinary differences are generally not spelled out at the level of learning objectives highlighting the need to consider these explicitly in training implementation.

背景:本文分析了四个欧盟资助项目开发的研究诚信(RI)培训方法和材料的教学基础。这些项目采用的方法包括对话方法、授权方法、美德伦理方法和基于案例的建构主义方法。我们分析了项目中创建的材料/培训。在此过程中,我们提出了如何利用一种结构化的方式来实现学习目标,以确保研究诚信培训满足其目标群体的需求。方法:采用定性、演绎的内容分析方法,对四个项目培训方案中规定的学习目标进行分析。使用三种学习分类法,即修订后的Bloom分类法、SOLO分类法和重要学习分类法,共分析了46个学习目标。结果:结果表明,四种RI培训利用了建构主义或社会建构主义对学习的理解,实施了激活性和参与性的学习活动,并强调高阶学习目标。结论:分析表明,分类法适用于各种教学基础,可以帮助培训师传达培训目标,并帮助学习者将他们的期望与目标联系起来。我们确定培训设计的含义,并为培训开发人员提出建议。明智的做法是关注致力于培养更高水平的学习和理解的学习目标。在完整性培训的背景下,不太常用的分类法,如重要学习分类法,可以帮助确定培训人员和学习者的相关学习目标。研究文化和学科差异通常没有在学习目标层面加以说明,这突出了在培训实施中明确考虑这些问题的必要性。
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引用次数: 0
Physiologically relevant real-world light exposure and its behavioural and environmental determinants in Kumasi, Ghana. 生理相关的现实世界的光暴露及其行为和环境决定因素在库马西,加纳。
Pub Date : 2025-09-26 eCollection Date: 2025-01-01 DOI: 10.12688/openreseurope.21304.1
Gabriel Kwaku Agbeshie, Isaiah Osei Duah Junior, Albert Kwadjo Amoah Andoh, Josephine Ampong, Nana Akwasi Owusu Mensah, Awurama Yenkuah Ampoma-Mensah, Johannes Zauner, Manuel Spitschan, Kwadwo Owusu Akuffo

Light plays a significant role in human physiology and behaviour, influencing sleep, mood, alertness and overall health. Yet light exposure remains a neglected determinant of health, with most evidence coming from high-income countries. This data note presents a dataset collected in Kumasi, Ghana, between October 2024 and February 2025, containing personal light exposure measured with wearable melanopic light loggers alongside behavioural and environmental factors obtained through self-reports. Fifteen participants (n=8 female, mean±SD age 22.6±1.2 years) wore three ActLumus light-logging devices continuously for seven days, recording light exposure every 10 seconds at the near-corneal plane, chest and wrist. Participants also completed daily questionnaires on sleep, mood and physical activity, as well as structured assessments of their sleep environment and light-related behaviours. This dataset provides the first high-resolution account of daily light exposure in sub-Saharan Africa. By enabling cross-context comparisons, it contributes to understanding the diversity of light environments globally and can inform interventions for sleep health, mental health and chronic disease prevention.

光在人的生理和行为中起着重要的作用,影响睡眠、情绪、警觉性和整体健康。然而,光照仍然是一个被忽视的健康决定因素,大多数证据来自高收入国家。本数据说明提供了2024年10月至2025年2月期间在加纳库马西收集的数据集,其中包括使用可穿戴式黑变光记录仪测量的个人光照,以及通过自我报告获得的行为和环境因素。15名参与者(n=8名女性,平均±SD年龄22.6±1.2岁)连续佩戴3个ActLumus光记录装置7天,每10秒记录近角膜平面、胸部和手腕的光暴露情况。参与者还完成了关于睡眠、情绪和身体活动的日常问卷调查,并对他们的睡眠环境和与光线相关的行为进行了结构化评估。该数据集首次提供了撒哈拉以南非洲地区每日光照的高分辨率数据。通过实现跨背景比较,它有助于了解全球光环境的多样性,并可以为睡眠健康、心理健康和慢性疾病预防的干预措施提供信息。
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引用次数: 0
Digital Twins for Positive Energy Districts: a 10-Step Method for Integrated Design and Optimized Operation. 正能量区域的数字孪生:集成设计和优化运营的十步方法。
Pub Date : 2025-09-23 eCollection Date: 2025-01-01 DOI: 10.12688/openreseurope.20962.1
Koldo Urrutia-Azcona, Daniele Salvatore Schiera, Mohammad Mizanur, Giulia Barbano, Niall Byrne, Alexandra Zanasi, Niall Buckley, Benedetta Barchi

Background: Positive Energy Districts (PEDs) are central to the European Union's vision for climate-neutral cities, offering a transformative model for sustainable urban development. However, their systemic, multiscalar, and interdisciplinary nature introduces significant challenges in both planning and operation. Currently, the support of digital twins to PEDs planning and operation is limited due to technological, organizational, and institutional barriers, as highlighted in previous studies. This study explores the role of digital twins in addressing the complexities of PEDs.

Method and results: Accordingly, a step-by-step methodology is proposed to guide the development and implementation of digital twins throughout the PED lifecycle, from early planning to operational management. The methodology emphasizes the integration of technological and spatial dimensions and incorporates user experience research (UXR) to ensure effective stakeholder engagement. The proposed methodology was developed within the context of the PED under development at the Politecnico di Torino campus. This case study demonstrates how digital twins can support system design, simulation, real-time control, and transparent reporting, while also enhancing stakeholder involvement.

Conclusions: All in all, digital twins hold significant potential to overcome the inherent complexities of PEDs, yet their adoption remains limited. The presented methodology offers a structured approach to facilitate their integration, promoting more effective planning, operation, and stakeholder collaboration in PED initiatives.

背景:正能量区(ped)是欧盟气候中性城市愿景的核心,为可持续城市发展提供了一种变革性模式。然而,它们的系统性、多标量性和跨学科性质在规划和操作方面都带来了重大挑战。目前,由于技术、组织和制度上的障碍,数字孪生对儿科规划和运营的支持有限,正如以往的研究所强调的那样。本研究探讨了数字双胞胎在解决儿科复杂性方面的作用。方法和结果:因此,提出了一种逐步的方法来指导数字孪生在PED生命周期中的开发和实施,从早期规划到运营管理。该方法强调技术和空间维度的整合,并结合用户体验研究(UXR),以确保有效的利益相关者参与。拟议的方法是在都灵理工大学校园正在开发的PED的背景下制定的。本案例研究展示了数字孪生如何支持系统设计、仿真、实时控制和透明报告,同时还增强了利益相关者的参与。结论:总而言之,数字双胞胎在克服儿科固有的复杂性方面具有巨大的潜力,但其采用仍然有限。所提出的方法提供了一种结构化的方法来促进它们的整合,促进PED倡议中更有效的规划、操作和利益相关者合作。
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引用次数: 0
Sustainable open data ecosystems through data quality, governance, and infrastructure: Unlocking social, political and economic value. 通过数据质量、治理和基础设施实现可持续开放数据生态系统:释放社会、政治和经济价值。
Pub Date : 2025-09-23 eCollection Date: 2025-01-01 DOI: 10.12688/openreseurope.21212.1
Ramya Chandrasekhar, Melanie Dulong de Rosnay

Open data are crucial for scientific knowledge production, transparency and accountability, as well as innovation. The European Union has implemented various policies and regulatory frameworks for open government data and open scientific data, as well as for data sharing and re-use of non-government data. However, the mere availability of open data does not ensure its reuse and distributional benefit to society, and its production can meet sustainability challenges. Working with open data requires data skills, access to data infrastructures, and regulatory guidance to address privacy, confidentiality and intellectual property requirements. Further, critical scholarship has cautioned against the de facto valorisation of open data, and urges focus on the socio-technical and political aspects of production, dissemination and use of open data beyond mere economic value. This open letter is building upon findings of an interdisciplinary Marie Curie Action Innovative Training Network focussed on 'Open Data ECOsystems' (ODECO). It claims that in a data-driven economy and a datafied society, more attention needs to be paid to the conditions within which open data is produced, disseminated and used, and by whom. Accordingly, this open letter provides a set of actionable recommendations for both practitioners and policymakers, to support sustainability as well as economic and social value in open data initiatives, through proposals in areas including data quality, governance, participation and infrastructure.

开放数据对科学知识生产、透明度和问责制以及创新至关重要。欧洲联盟为开放政府数据和开放科学数据以及数据共享和再利用非政府数据实施了各种政策和监管框架。然而,仅仅开放数据的可用性并不能保证其再利用和对社会的分配效益,其生产也不能满足可持续性的挑战。使用开放数据需要数据技能、访问数据基础设施和监管指导,以满足隐私、机密性和知识产权要求。此外,批判性学术对开放数据的实际增值提出了警告,并敦促将重点放在生产、传播和使用开放数据的社会技术和政治方面,而不仅仅是经济价值。这封公开信是基于跨学科的玛丽·居里行动创新培训网络的发现,该网络专注于“开放数据生态系统”(ODECO)。它声称,在数据驱动的经济和数据化的社会中,需要更多地关注开放数据产生、传播和使用的条件,以及由谁来生产、传播和使用。因此,这封公开信为从业者和政策制定者提供了一套可操作的建议,通过数据质量、治理、参与和基础设施等领域的建议,支持开放数据倡议的可持续性以及经济和社会价值。
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引用次数: 0
Logic model-based performance management systems for export promotion agencies. 基于逻辑模型的出口促进机构绩效管理系统。
Pub Date : 2025-09-23 eCollection Date: 2025-01-01 DOI: 10.12688/openreseurope.20545.2
Stéphane Ruiz-Coupeau, Juan Manuel Ramon-Jeronimo, Raquel Florez-Lopez

Background: Export Promotion Agencies (EPAs) play a crucial role in facilitating the internationalization of small and medium enterprises (SMEs), contributing significantly to economic growth. The complexity of their operations, diversity of services provided, and challenges in attributing outcomes complicate the effective implementation of Performance Management Systems (PMSs).

Method: This study investigates how the Logic Model framework can be utilized as a strategic, structured, and flexible tool to design and implement PMSs tailored to the unique operational needs of EPAs. A qualitative, exploratory multiple-case study approach was applied, involving various types of EPAs within Spain-including provincial, regional, national, and a regional EPA belonging to a European network.

Results: The research identifies significant variability in PMS sophistication and logic model adoption across agencies. The Logic Model, emphasizing causal linkages between inputs, activities, outputs, and outcomes, offers EPAs a coherent framework to enhance transparency, accountability, and strategic learning. An extended illustrative case of a European-networked regional EPA highlights best practices in integrating structured client journeys, performance monitoring, and dynamic feedback mechanisms into service delivery.

Conclusion: This research proposes a comprehensive methodology for implementing Logic Model-based PMSs within EPAs, emphasizing stakeholder participation, flexible indicators, systematic service quality evaluation, and continuous adaptive management. By addressing the identified gaps in performance management practices within EPAs, the study contributes to both academic literature and practical guidelines, ultimately supporting the international competitiveness of SMEs and economic development objectives.

背景:出口促进机构(EPAs)在促进中小企业国际化方面发挥着至关重要的作用,对经济增长做出了重大贡献。其运作的复杂性、所提供服务的多样性以及结果归属方面的挑战使绩效管理系统(pms)的有效实施复杂化。方法:本研究探讨了逻辑模型框架如何作为一种战略性的、结构化的、灵活的工具来设计和实施pms,以适应EPAs的独特运营需求。采用了定性的、探索性的多案例研究方法,涉及西班牙境内各种类型的环境保护机构,包括省、地区、国家和属于欧洲网络的地区环境保护机构。结果:该研究确定了跨机构在PMS复杂性和逻辑模型采用方面的显著差异。逻辑模型强调投入、活动、产出和结果之间的因果关系,为环境评估机构提供了一个连贯的框架,以增强透明度、问责制和战略学习。一个扩展的欧洲网络区域环境保护局的示范案例突出了将结构化客户旅程、绩效监测和动态反馈机制整合到服务提供中的最佳实践。结论:本研究提出了一种基于逻辑模型的pms实施方法,强调利益相关者的参与、灵活的指标、系统的服务质量评估和持续的适应性管理。通过解决环境保护协议中绩效管理实践的差距,该研究为学术文献和实践指南做出了贡献,最终支持中小企业的国际竞争力和经济发展目标。
{"title":"Logic model-based performance management systems for export promotion agencies.","authors":"Stéphane Ruiz-Coupeau, Juan Manuel Ramon-Jeronimo, Raquel Florez-Lopez","doi":"10.12688/openreseurope.20545.2","DOIUrl":"10.12688/openreseurope.20545.2","url":null,"abstract":"<p><strong>Background: </strong>Export Promotion Agencies (EPAs) play a crucial role in facilitating the internationalization of small and medium enterprises (SMEs), contributing significantly to economic growth. The complexity of their operations, diversity of services provided, and challenges in attributing outcomes complicate the effective implementation of Performance Management Systems (PMSs).</p><p><strong>Method: </strong>This study investigates how the Logic Model framework can be utilized as a strategic, structured, and flexible tool to design and implement PMSs tailored to the unique operational needs of EPAs. A qualitative, exploratory multiple-case study approach was applied, involving various types of EPAs within Spain-including provincial, regional, national, and a regional EPA belonging to a European network.</p><p><strong>Results: </strong>The research identifies significant variability in PMS sophistication and logic model adoption across agencies. The Logic Model, emphasizing causal linkages between inputs, activities, outputs, and outcomes, offers EPAs a coherent framework to enhance transparency, accountability, and strategic learning. An extended illustrative case of a European-networked regional EPA highlights best practices in integrating structured client journeys, performance monitoring, and dynamic feedback mechanisms into service delivery.</p><p><strong>Conclusion: </strong>This research proposes a comprehensive methodology for implementing Logic Model-based PMSs within EPAs, emphasizing stakeholder participation, flexible indicators, systematic service quality evaluation, and continuous adaptive management. By addressing the identified gaps in performance management practices within EPAs, the study contributes to both academic literature and practical guidelines, ultimately supporting the international competitiveness of SMEs and economic development objectives.</p>","PeriodicalId":74359,"journal":{"name":"Open research Europe","volume":"5 ","pages":"212"},"PeriodicalIF":0.0,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12498084/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145246009","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cod, construction, and communities: Relations between fish and architectural history in Ísafjörður, Iceland. 鳕鱼、建筑和社区:冰岛Ísafjörður鱼与建筑史之间的关系。
Pub Date : 2025-09-22 eCollection Date: 2025-01-01 DOI: 10.12688/openreseurope.20177.3
André Tavares, Karl Benediktsson, Ana Azevedo, Rafael Sousa Santos, Garðar Eyjólfsson, Michelle Valliant

Understanding the interplay between ecological processes and human-built environments is key to addressing the entangled dynamics of marine and terrestrial landscapes, yet these relationships are often studied separately. This paper addresses this issue by exploring the socioecological histories of North Atlantic fishing landscapes, with a focus on Ísafjörður, situated in the Westfjords of Iceland, a critical site in the history of cod ( Gadus morhua) fisheries. It presents the outcomes of a weeklong workshop that explored the connections between urban development and cod populations through three thematic lenses: 1) the urban development of Ísafjörður, 2) the life cycle of cod, and 3) Icelandic fisheries. A range of interdisciplinary methods was applied, including archival photography analysis, historical mapping, cod movement pattern reconstruction, oceanographic data assessment, investigation of vessel technology, and fisheries data analysis. Our findings reveal overlapping timelines that link fish population cycles with patterns of urban growth, highlighting points of convergence where ecological and social dynamics intersect. Visual representation was used as an integrative tool to translate between marine processes and the built environment. By reflecting on the workshop's experiments and achievements, this paper proposes strategies for future research at the intersection of ecology, fisheries, and architecture.

Ísafjörður位于冰岛的西峡湾,是鳕鱼渔业历史上的一个重要地方。本文讨论了为期一周的关于城市发展与大西洋鳕鱼(Gadus morhua)种群之间复杂联系的研讨会的方法。讨论了下列主题:1)Ísafjörður的城市发展;2)鳕鱼的生命周期;3)冰岛渔业。采用了几种方法,包括:a)分析档案摄影,b)整合历史制图,c)确定鳕鱼运动模式,d)海洋数据评估和制图,e)调查船舶技术和能力,f)分析国家渔业数据。视觉表现被用作统一的工具,在海洋过程和建筑环境之间进行转换。本文概述了研讨会的实验和成果,讨论了可以在未来研究类似主题时使用的方法策略。
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引用次数: 0
Impact of light logger and dosimeter placement on wearability and appeal in real-life settings. 光记录仪和剂量计的放置对现实生活中可穿戴性和吸引力的影响。
Pub Date : 2025-09-22 eCollection Date: 2025-01-01 DOI: 10.12688/openreseurope.20985.1
Johannes Zauner, Anna M Biller, Manuel Spitschan

Background: Light exposure plays a crucial role in human health, influencing sleep, circadian rhythms, and visual development. As wearable light loggers are increasingly used to monitor real-world light exposure, their design must balance metrological accuracy with comfort and usability.

Methods: We assessed the perceived wearability and appeal of eight light logger designs and placements (chest pin, wrist, necklace, sleeve collar, collar pin, neck loop, hat pin, and glasses) using an online survey completed by 145 participants (mean age 32 years, 52% female) from the UK, USA, and other countries worldwide. Each design was rated on overall attractiveness, likelihood of wear at home, at work, in public settings, in social contexts, during exercise, expected wear duration, and perceived interference with daily activities.

Results: The chest pin received the highest overall ratings, followed by wrist and necklace, while glasses and hat pin placements were rated lowest across most contexts. Likelihood of wear was highest in the home setting and significantly lower in social (β = -0.92 ± 0.08) and work (β = -0.84 ± 0.08) contexts. Compared to the chest pin, other placements were rated up to 2.6 points lower (e.g., glasses: β = -2.62 ± 0.10). Wearing position significantly influenced all ratings (p < 0.001), while sample location and gender showed minimal effects. The thematic analysis of free-text responses revealed concerns around comfort, appearance, stability, and interference with daily activities.

Conclusions: These findings highlight the importance of user-centred design and offer practical guidance for wearable light loggers that are acceptable in everyday contexts.

背景:光暴露在人类健康中起着至关重要的作用,影响睡眠、昼夜节律和视觉发育。随着可穿戴式光记录仪越来越多地用于监测现实世界的光暴露,它们的设计必须平衡计量精度与舒适性和可用性。方法:我们通过一项来自英国、美国和其他国家的145名参与者(平均年龄32岁,52%为女性)完成的在线调查,评估了八种光记录器设计和放置(胸针、手腕针、项链、袖领、领针、颈环、帽针和眼镜)的可穿戴性和吸引力。每种设计的总体吸引力、在家里、工作场所、公共场合、社交场合、锻炼时的穿着可能性、预期穿着时间以及对日常活动的干扰程度进行了评分。结果:胸前别针的整体评分最高,其次是手腕和项链,而眼镜和帽子的别针在大多数情况下的评分最低。磨损的可能性在家庭环境中最高,在社交环境(β = -0.92±0.08)和工作环境(β = -0.84±0.08)中显著降低。与胸针相比,其他位置的评分要低2.6分(例如,眼镜:β = -2.62±0.10)。穿着位置显著影响所有评分(p < 0.001),而样本位置和性别的影响最小。对自由文本回复的主题分析揭示了人们对舒适度、外观、稳定性和对日常活动的干扰的关注。结论:这些发现强调了以用户为中心设计的重要性,并为日常环境中可接受的可穿戴式光记录仪提供了实用指导。
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引用次数: 0
Encouraging reusability of computational research through Data-to-Knowledge Packages - A hydrological use case. 通过数据到知识包鼓励计算研究的可重用性——一个水文用例。
Pub Date : 2025-09-22 eCollection Date: 2025-01-01 DOI: 10.12688/openreseurope.20221.3
Markus Konkol, Astra Labuce, Sami Domisch, Merret Buurman, Vanessa Bremerich

The growing demand for reproducible research is based on the expectation that publishing research in this form will enable its reuse and the generation of new knowledge. However, reproducibility alone does not guarantee these benefits. Users still need to make considerable efforts to understand the data and analysis code before they can reuse these components in other contexts. To address this challenge, we introduce the Data-to-Knowledge Package (D2K-Package), a collection of research materials including source code and open FAIR data, virtual labs, web API services, and computational workflows. The D2K-Package's core is the reproducible basis composed of the data and source code on which an analysis is based. This core is designed such that the other components can be derived from it. The main goal of the package is to help researchers generate new knowledge by facilitating the understanding and encouraging the reuse of reproducible research. We demonstrate the applicability of the D2K-Package with a hydrological use case which can be also used for testing, and discuss its seamless integration into the research cycle.

对可重复研究的日益增长的需求是基于这样一种期望,即以这种形式发表研究将使其能够重复使用和产生新知识。然而,单凭可重复性并不能保证这些好处。在其他上下文中重用这些组件之前,用户仍然需要付出相当大的努力来理解数据和分析代码。为了应对这一挑战,我们推出了数据到知识包(D2K-Package),这是一个研究材料的集合,包括源代码和开放的FAIR数据、虚拟实验室、web API服务和计算工作流程。d2k包的核心是由分析所依据的数据和源代码组成的可再现基础。这个核心的设计使得其他组件可以从它派生出来。该软件包的主要目标是通过促进理解和鼓励可重复研究的重用来帮助研究人员产生新知识。我们通过一个水文用例展示了d2k包的适用性,该用例也可用于测试,并讨论了其与研究周期的无缝集成。
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引用次数: 0
Theoretical structural study of van der Waals complexes between oxazole and atmospheric gases CO 2 and N 2 for capture applications. 捕集应用中恶唑与大气气体co2和n2之间范德华配合物的理论结构研究。
Pub Date : 2025-09-22 eCollection Date: 2025-01-01 DOI: 10.12688/openreseurope.18925.4
A Belasri, F Tahiri, O Douass, N Inostroza-Pino, M Belmouden, H Bahmann, M Mogren Al-Mogren, M L Senent, S Dalbouha

Background: The objective of this study is to explore the potential of Oxazole (Oxa, C 3H 3NO), a fascinating heterocyclic compound naturally present, which is a potential ligand in the construction of Metal-Organic Frameworks (MOFs) for the selective capture of CO 2 in a nitrogen-rich atmosphere, using both molecular and solid-state simulation techniques.

Methods: This study investigates the equilibrium structures and binding energies of van der Waals aggregates formed by an Oxazole molecule with nonpolar molecules such as CO 2 and N 2, considering both two-body systems (Oxazole-CO 2 and Owazole-N 2) and three-body systems (Oxazole-CO 2-N 2 and Oxazole-CO 2/N 2-Au 6/Cu 6/Zn 3O 3). Molecular computations for these systems are conducted using ab initio calculations at the MP2/aug-cc-pVXZ level of theory, where X = (D, T). Additionally, solid-state simulations analyze the adsorption behaviors and energies of Oxazole-CO 2 and Oxazole-N 2 on metallic surfaces:Au, Cu and ZnO(111) through Monte Carlo methods.

Results: We find that the Oxazole exhibits more adsorption selectivity for CO 2 than for N 2. Adding a second gas to the most stable complexes, Oxazole-CO 2 and Oxazole-N 2, the Oxazole capture ability does not vary. On the contrary, it strengthens the adsorption energy of three-body complexes compared to two-body complexes. The addition of metallic clusters (Au 6, Cu 6, Zn 3O 3) and metallic surfaces (Au, Cu, ZnO) enhances the adsorption capacity, where Cu 6 is particularly efficient. Both ZnO and Cu surfaces offer significant adsorption advantages while remaining economically feasible.

Conclusions: This study demonstrates that Oxazole exhibits a strong selectivity for CO 2 over N 2, with the addition of metallic clusters and surfaces significantly enhancing its adsorption capacity. These findings highlight the potential of Oxazole-based materials for effective gas capture and separation, with positive implications for environmental sustainability.

背景:本研究的目的是利用分子和固态模拟技术探索恶唑(c3h 3NO)的潜力,这是一种天然存在的迷人杂环化合物,是构建金属有机框架(mof)的潜在配体,用于在富氮大气中选择性捕获CO 2。方法:研究了恶唑分子与CO 2、n2等非极性分子形成的van der Waals聚集体的平衡结构和结合能,考虑了两体体系(恶唑-CO 2和恶唑- n2)和三体体系(恶唑-CO 2- n2和恶唑-CO 2/ n2 - au 6/Cu 6/ zn2)。这些系统的分子计算是在理论的MP2/aug-cc- pvvxz水平上使用从头计算进行的,其中X = (D, T)。此外,通过蒙特卡罗方法,固态模拟分析了恶唑- co2和恶唑- n2在金属表面Au、Cu和ZnO(111)上的吸附行为和吸附能。结果:恶唑对co2的选择性高于对n2的选择性。在最稳定的配合物oxazole@CO 2和oxazole@N 2中加入第二种气体,恶唑的捕获能力不会发生变化。相反,与二体配合物相比,它增强了三体配合物的吸附能。金属团簇(Au 6、Cu 6、Zn 30o 3)和金属表面(Au、Cu、ZnO)的加入提高了吸附能力,其中Cu 6的吸附效率特别高。ZnO和Cu表面都具有显著的吸附优势,同时在经济上也是可行的。结论:本研究表明,恶唑对CO 2的选择性比n2强,金属团簇和表面的加入显著提高了其吸附能力。这些发现突出了恶唑基材料在有效气体捕获和分离方面的潜力,对环境可持续性具有积极意义。
{"title":"Theoretical structural study of van der Waals complexes between oxazole and atmospheric gases CO <sub>2</sub> and N <sub>2</sub> for capture applications.","authors":"A Belasri, F Tahiri, O Douass, N Inostroza-Pino, M Belmouden, H Bahmann, M Mogren Al-Mogren, M L Senent, S Dalbouha","doi":"10.12688/openreseurope.18925.4","DOIUrl":"10.12688/openreseurope.18925.4","url":null,"abstract":"<p><strong>Background: </strong>The objective of this study is to explore the potential of Oxazole (Oxa, C <sub>3</sub>H <sub>3</sub>NO), a fascinating heterocyclic compound naturally present, which is a potential ligand in the construction of Metal-Organic Frameworks (MOFs) for the selective capture of CO <sub>2</sub> in a nitrogen-rich atmosphere, using both molecular and solid-state simulation techniques.</p><p><strong>Methods: </strong>This study investigates the equilibrium structures and binding energies of van der Waals aggregates formed by an Oxazole molecule with nonpolar molecules such as CO <sub>2</sub> and N <sub>2</sub>, considering both two-body systems (Oxazole-CO <sub>2</sub> and Owazole-N <sub>2</sub>) and three-body systems (Oxazole-CO <sub>2</sub>-N <sub>2</sub> and Oxazole-CO <sub>2</sub>/N <sub>2</sub>-Au <sub>6</sub>/Cu <sub>6</sub>/Zn <sub>3</sub>O <sub>3</sub>). Molecular computations for these systems are conducted using ab initio calculations at the MP2/aug-cc-pVXZ level of theory, where X = (D, T). Additionally, solid-state simulations analyze the adsorption behaviors and energies of Oxazole-CO <sub>2</sub> and Oxazole-N <sub>2</sub> on metallic surfaces:Au, Cu and ZnO(111) through Monte Carlo methods.</p><p><strong>Results: </strong>We find that the Oxazole exhibits more adsorption selectivity for CO <sub>2</sub> than for N <sub>2</sub>. Adding a second gas to the most stable complexes, Oxazole-CO <sub>2</sub> and Oxazole-N <sub>2</sub>, the Oxazole capture ability does not vary. On the contrary, it strengthens the adsorption energy of three-body complexes compared to two-body complexes. The addition of metallic clusters (Au <sub>6</sub>, Cu <sub>6</sub>, Zn <sub>3</sub>O <sub>3</sub>) and metallic surfaces (Au, Cu, ZnO) enhances the adsorption capacity, where Cu <sub>6</sub> is particularly efficient. Both ZnO and Cu surfaces offer significant adsorption advantages while remaining economically feasible.</p><p><strong>Conclusions: </strong>This study demonstrates that Oxazole exhibits a strong selectivity for CO <sub>2</sub> over N <sub>2</sub>, with the addition of metallic clusters and surfaces significantly enhancing its adsorption capacity. These findings highlight the potential of Oxazole-based materials for effective gas capture and separation, with positive implications for environmental sustainability.</p>","PeriodicalId":74359,"journal":{"name":"Open research Europe","volume":"5 ","pages":"3"},"PeriodicalIF":0.0,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12423626/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145066726","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Sharing behavior and health care utilization following direct-to-consumer genetic testing: a systematic review. 直接面向消费者的基因检测后的共享行为和医疗保健利用:系统综述。
Pub Date : 2025-09-19 eCollection Date: 2025-01-01 DOI: 10.12688/openreseurope.19751.2
Eva Van Steijvoort, Kaatje Goossens, Kenji Demesure, Alexandra Stanczak, Maria Siermann, Pascal Borry

Background: Direct-to-consumer genetic testing (DTC-GT) which provides genetic information directly to the public, has become widely available at a moderate cost. Since DTC-GT companies frequently recommend that consumers consult healthcare professionals for assistance in interpreting and using genetic health risk information, this could potentially have an impact on healthcare systems.

Methods: We performed a systematic review to assess: (1) the sharing behavior of actual DTC-GT consumers, (2) experiences of healthcare professionals regarding DTC-GT consumers sharing their test results and (3) healthcare utilization following DTC-GT, with a particular focus on validation of DTC-GT results and subsequent clinical actions. Our systematic review was registered in PROSPERO under the registration number CRD42024517079.

Results: Our search identified 40 unique articles eligible for inclusion that were published between 2009 en 2022. The proportion of participants who shared their DTC-GT test results with a health care professional ranged from 1% to 57%. DTC-GT consumers most commonly reported sharing their results with a primary healthcare professional. The proportion of health care professionals that had experiences with DTC-consumers sharing their test results ranged from 19% to 76%. The percentage of participants sharing their DTC-GT test with family members ranged from 18% to 98%. More detailed analysis indicated that this was frequently the case with partners, parents, and siblings. Sharing of test results with extended family members occurred less frequently. Several studies reported on instances of DTC-GT result validation and clinical actions performed based on the DTC-GT findings.

Conclusion: Conclusion While initial concerns about the impact of DTC-GT on health care systems have not fully materialized, the increasing number of consumers consulting with healthcare professionals underscores the need for preparedness and appropriate policy responses. Future research should prioritize standardizing study methodologies and expanding investigations beyond the U.S. context to better capture the global impact of DTC-GT.

背景:直接面向消费者的基因检测(DTC-GT)直接向公众提供遗传信息,已经以中等成本广泛使用。由于DTC-GT公司经常建议消费者在解释和使用遗传健康风险信息时咨询医疗保健专业人员,这可能会对医疗保健系统产生潜在影响。方法:我们进行了一项系统综述,以评估:(1)实际DTC-GT消费者的共享行为;(2)医疗保健专业人员对DTC-GT消费者分享他们的测试结果的经验;(3)DTC-GT后的医疗保健利用,特别关注DTC-GT结果的验证和随后的临床行动。我们的系统评价已在PROSPERO注册,注册号为CRD42024517079。结果:我们的搜索确定了2009年至2022年间发表的40篇符合纳入条件的独特文章。与医疗保健专业人员分享DTC-GT测试结果的参与者比例从1%到57%不等。DTC-GT消费者最常报告与初级卫生保健专业人员分享他们的结果。有与dtc消费者分享测试结果经验的医疗保健专业人员的比例从19%到76%不等。与家庭成员共享DTC-GT测试的参与者百分比从18%到98%不等。更详细的分析表明,这种情况经常发生在伴侣、父母和兄弟姐妹身上。与大家庭成员分享检测结果的频率较低。几项研究报道了DTC-GT结果验证和基于DTC-GT结果执行的临床行动的实例。结论:虽然最初对DTC-GT对卫生保健系统影响的担忧尚未完全实现,但越来越多的消费者向卫生保健专业人员咨询,强调了做好准备和适当政策应对的必要性。未来的研究应优先考虑标准化研究方法,并将调查范围扩大到美国以外,以更好地捕捉DTC-GT的全球影响。
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