International Tables for Crystallography


Use of CIF in raw data publication workflows
Loes M. J. Kroon-Batenburg and James R. Hester. International Tables for Crystallography (2026). Vol. G, ch. 6.3 [ doi:10.1107/97809553602060001032 ]

Abstract

The best way to ensure replication and investigation of a diffraction experiment is to make available the raw images collected during an experiment, with sufficient metadata to allow correct interpretation of the images. The core and imgCIF dictionaries, part of the Crystallographic Information Framework, provide a rich ontology for characterizing the experimental conditions and linking to the diffraction images. The CIF-compatible Crystallographic Binary File even provides a vehicle for the binary image data themselves, although most images are stored in HDF5 or proprietary formats. The journal IUCrData encourages the publication and discussion of raw image data sets, and ensures their re-usability by validating image data sets and associated imgCIF metadata descriptions against a set of criteria. The validation tool used, checkCIF for raw data, is provided by the IUCr as a community tool.


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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.