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FAIR and scalable management of small-angle X-ray scattering data
Publikationstyp
Journal Article
Date Issued
2023-03-21
Sprache
English
Author(s)
Volume
56
Start Page
565
End Page
575
Citation
Journal of Applied Crystallography 56: 565-575 (2023)
Publisher DOI
Scopus ID
Publisher
Wiley-Blackwell
A modular research data management toolbox based on the programming language Python, the widely used computing platform Jupyter Notebook, the standardized data exchange format for analytical data (AnIML) and the generic repository Dataverse has been established and applied to analyze small-angle X-ray scattering (SAXS) data according to the FAIR data principles (findable, accessible, interoperable and reusable). The SAS-tools library is a community-driven effort to develop tools for data acquisition, analysis, visualization and publishing of SAXS data. Metadata from the experiment and the results of data analysis are stored as an AnIML document using the novel Python-native pyAnIML API. The AnIML document, measured raw data and plots resulting from the analysis are combined into an archive in OMEX format and uploaded to Dataverse using the novel easyDataverse API, which makes each data set accessible via a unique DOI and searchable via a structured metadata block. SAS-tools is applied to study the effects of alkyl chain length and counterions on the phase diagrams of alkyltrimethylammonium surfactants in order to demonstrate the feasibility and usefulness of a scalable data management workflow for experiments in physical chemistry.
Subjects
alkyltrimethylammonium surfactants | FAIR data principles | lyotropic liquid crystals | phase diagrams | research data management | SAXS | small-angle X-ray scattering
DDC Class
600: Technology