Data format standards in analytical chemistry


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 forNMRspectroscopy 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.



Analytical chemistry, cheminformatics, data and standards, data standard, file format, mass spectrometry, NMR


Rauh, D., Blankenburg, C., Fischer, T. G., Jung, N., Kuhn, S., Schatzschneider, U., Schulze, T. and Neumann, S. (2022) Data format standards in analytical chemistry. Pure and Applied Chemistry, 94, (6), pp. 725-736


Research Institute

Cyber Technology Institute (CTI)