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.
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.