Publication Details

Category Text Publication
Reference Category Journals
DOI 10.1515/pac-2021-3101
Title (Primary) Data format standards in analytical chemistry
Author Rauh, D.; Blankenburg, C.; Fischer, T.G.; Jung, N.; Kuhn, S.; Schatzschneider, U.; Schulze, T. ORCID logo ; Neumann, S.
Journal Pure and Applied Chemistry
Year 2022
Department WANA
Volume 94
Issue 6
Page From 725
Page To 736
Language englisch
Topic T9 Healthy Planet
Keywords Analytical chemistry; cheminformatics: data and standards; data standard; file format; mass spectrometry; NMR
Abstract Research data is an essential part of research and almost every publication in chemistry. The data itself can be valuable for reuse if sustainably deposited, annotated and archived. Thus, it is important to publish data following the FAIR principles, to make it findable, accessible, interoperable and reusable not only for humans but also in machine-readable form. This also improves transparency and reproducibility of research findings and fosters analytical work with scientific data to generate new insights, being only accessible with manifold and diverse datasets. Research data requires complete and informative metadata and use of open data formats to obtain interoperable data. Generic data formats like AnIML and JCAMP-DX have been used for many applications. Special formats for some analytical methods are already accepted, like mzML for mass spectrometry or nmrML and NMReDATA for NMR spectroscopy data. Other methods still lack common standards for data. Only a joint effort of chemists, instrument and software vendors, publishers and infrastructure maintainers can make sure that the analytical data will be of value in the future. In this review, we describe existing data formats in analytical chemistry and introduce guidelines for the development and use of standardized and open data formats.
Persistent UFZ Identifier
Rauh, D., Blankenburg, C., Fischer, T.G., Jung, N., Kuhn, S., Schatzschneider, U., Schulze, T., Neumann, S. (2022):
Data format standards in analytical chemistry
Pure Appl. Chem. 94 (6), 725 - 736