OpenStats: how to combine statistics and research data management (RDM) to leverage efficient scientific data analysis by guided statistics

IF 7.9 2区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Journal of Cheminformatics Pub Date : 2026-07-01 Epub Date: 2026-07-03 DOI:10.1186/s13321-026-01241-2
Konrad Krämer, Pierre Tremouilhac, Fabian Mauz, Christoph Grathwol, Nicole Jung, Stefan Bräse
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引用次数: 0

Abstract

We developed OpenStats, a user-friendly web application that brings the power of the R language to researchers through a high-level interface and broad support for statistical methods such as t-tests and ANOVA. OpenStats was integrated into our electronic lab notebook Chemotion ELN via its third-party API, enabling direct data exchange with it. A pivotal feature of OpenStats is its ability to record each analysis step in a structured history. This record allows users to retrace their work and enables automatic replay of the entire analysis, promoting reproducibility and long-term data integrity. In the modern research landscape, Research Data Management (RDM) tools like electronic lab notebooks (ELNs) are crucial for generating reproducible, repeatable, and transparently documented data. However, integrating statistical analysis tools into RDM systems remained a challenge. We demonstrated how OpenStats can be seamlessly linked to Research Data Management (RDM) systems, using Chemotion ELN as a reference implementation, by our application to a standard dose–response assay scenario. This linkage allows the integration of statistical data analysis in the form of a closed, traceable workflow into the RDM world. It therefore complements systems that are aiming for reproducible and standardized workflows in the scientific environment.

OpenStats:如何结合统计和研究数据管理(RDM),通过引导统计利用有效的科学数据分析。
我们开发了OpenStats,这是一个用户友好的web应用程序,通过高级界面和对t检验和方差分析等统计方法的广泛支持,为研究人员带来了R语言的强大功能。OpenStats通过第三方API集成到我们的电子实验室笔记本Chemotion ELN中,可以与之直接交换数据。OpenStats的一个关键特性是它能够在结构化历史中记录每个分析步骤。该记录允许用户追溯他们的工作,并实现整个分析的自动重播,提高再现性和长期数据完整性。在现代研究领域,像电子实验室笔记本(eln)这样的研究数据管理(RDM)工具对于生成可再现、可重复和透明记录的数据至关重要。然而,将统计分析工具集成到RDM系统中仍然是一个挑战。我们演示了OpenStats如何无缝连接到研究数据管理(RDM)系统,使用Chemotion ELN作为参考实现,通过我们的应用程序到标准剂量反应分析场景。这种链接允许以封闭的、可跟踪的工作流的形式将统计数据分析集成到RDM世界中。因此,它补充了旨在在科学环境中实现可复制和标准化工作流程的系统。
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来源期刊
Journal of Cheminformatics
Journal of Cheminformatics CHEMISTRY, MULTIDISCIPLINARY-COMPUTER SCIENCE, INFORMATION SYSTEMS
CiteScore
14.10
自引率
7.00%
发文量
82
审稿时长
3 months
期刊介绍: Journal of Cheminformatics is an open access journal publishing original peer-reviewed research in all aspects of cheminformatics and molecular modelling. Coverage includes, but is not limited to: chemical information systems, software and databases, and molecular modelling, chemical structure representations and their use in structure, substructure, and similarity searching of chemical substance and chemical reaction databases, computer and molecular graphics, computer-aided molecular design, expert systems, QSAR, and data mining techniques.
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