Supporting information for IUCr survey on raw data archival and reuse in chemical crystallography

Supporting information i.e. questions, responses and raw data, relating to a study into raw data management and availability in small molecule crystallography conducted under the auspices of the International Union of Crystallography Committee on Data.

It is now common to deposit structure factors when publishing, which means that the small molecule crystallography community caters very well for routine structures. However this is generally only the case if everything in a raw image is fully and/or properly accounted for and the model is correct or appropriate. So for example, in some cases raw data may no longer be required, while in others it may be necessary to validate or ‘do better’ in the future. Moreover there are increasing pressures from bodies e.g. funders to make the data relating to research outputs Findable, Accessible, Interoperable and Reusable (FAIR). In acknowledgement of this situation and in order to begin addressing it, IUCr Journals now facilitate access to and citation of large raw diffraction datasets in its articles. Therefore it is important for our community understand and define how we manage our raw data in this respect.

As Members of the IUCr Committee on Data we see the need to conduct this survey about exploring raw data archival
practice and gathering opinions as to if/how raw data could/should be used if it were to be made more widely
available.