IUCrData launches Raw Data Letters

Abstract

IUCrData, the peer-reviewed open-access data publication from the International Union of Crystallography (IUCr), is launching a new section -Raw Data Letters. This is a collaborative innovation of IUCr Journals with the IUCr Committee on Data. Future raw data sets will become increasingly large and no one group will be able to analyze all of the scientific content in a timely manner. As already occurs in other scientific disciplines (e.g. astronomy, particle physics) others will need to have access to raw crystallographic data sets so that open-science-based research can proceed at a rapid pace. However, proper credit needs to be attributed fairly among those who design experiments and collect data, and those who subsequently use the data to establish new results.With these points in mind, the new section will publish short descriptions of crystallographic raw data sets from X-ray, neutron or electron diffraction experiments, in the biological, chemical, materials science or physics fields, and provide a persistent link to the location of the raw data. The letters in this section will describe interesting features in raw data sets, allowing researchers to attract attention to particular aspects of the data that could be of interest to methods and software developers for purposes such as reanalysis by newer methods or may be relevant to the structural interpretation. We envisage different types of Raw Data Letters. The structure could have been solved and published elsewhere, but the letter describes interesting features that were observed but ignored in the original structure determination. The letter could describe remarkable features but no attempt is made as to their interpretation; in this way the data attract attention and the original authors get credit for their work. The raw data described in a letter show Bragg reflections to a reasonable resolution but the structure could not be solved. Again the authors would get credit for their work. Also letters describing the reuse of publicly available data by improved methods are welcome. In general, publication in Raw Data Letters promotes data retrieval by other scientists and will enhance visibility of the data. Raw Data Letters support Open Science policies: no research data should be lost but should be made available to the research community according to the FAIR principles, for which the correctness and completeness of the metadata are crucial, and these will be central to the reviewing process.Science funders and policy makers are working increasingly towards the Open Science model to make science useful for society. Good scholarship demands openness and transparency of protocols and scientific results as well as proper data management and validation of scientific knowledge. Many open science platforms have seen the light, e.g. the OpenAIRE project (https://www.openaire.eu) and the European Open Science Cloud (EOSC, Jones, 2015) promoting the sharing of data. Guidelines for proper data management are described in The FAIR principles for scientific data m...

The interoperability of crystallographic data and databases

“…The size of such datasets does raise technical and economic challenges to making these routinely available. The IUCr Committee on Data and IUCr journals are actively working to establish circumstances where such data are most usefully retained, and to allow commentary on datasets with particularly interesting features that are not fully described in a derived structural model, but are made accessible under the FAIR principles for additional scrutiny (Kroon-Batenburg et al, 2022).…”

CSD Communications of the Cambridge Structural Database

“…This can be of the structural model or the raw experimental data. While CSD Communications are a mechanism to share an available structural model, the new 'Raw Data Letters' section in the IUCrData journal allows the sharing of raw experimental data with interesting features, while giving a citable attribution to the authors (Kroon-Batenburg et al, 2022). In terms of the CSD, consideration needs to be given to sharing such crystal structures without impacting the overall value of the collection.…”

Community recommendations for geochemical data, services and analytical capabilities in the 21st century

“…Further, domain repositories provide services that enable the discovery and reuse of both data and derived knowledge across domains in academia and industry (Taylor and Wood, 2019). The IUCr is taking a lead in ensuring that the preservation of raw di↵raction data is viable at a number of distributed and centralised data archives, each of which registers a dataset and uniquely identifies it with a persistent identifier (Kroon-Batenburg et al, 2022). The IUCr provides tools with online validation checks (Spek, 2020) and validation of the data is part of the peer review process for journals.…”