The CCDC Chemical Crystallography Prize for Younger Scientists (or 'CCDC Prize' for short) was created by the CCDC and the Chemical Crystallography Group (CCG) of the British Crystallographic Association (BCA) to both inspire and recognise excellence in crystallographic research coming from early career scientists in the UK. This prize is awarded every year on the basis of original research in the field of chemical crystallography or the application of crystallographic information to structural chemistry, including advances in instrumental, experimental, theoretical or computational techniques within this field.
Love it or hate it, Excel is extensively used in industrial settings. Often folk like to use Excel to analyse the results of their work generated from some script or workflow. The usual workflow is to dump out a CSV file and load this into Excel, but sometimes this is somewhat inefficient. (How many times have you dumped a CSV file, loaded it, re-filtered it etc. etc. only then to discover that maybe the output needs one extra field you should have added, so you end up repeating the analysis run with a small script change and then going through all the steps on loading the Excel file again. If you end up doing this a lot, it gets inefficient!).
After celebrating the huge milestone for structural chemistry with the addition of the millionth structure into the CSD in June 2019, the 2020.0 CSD Release now contains 1,034,174 entries and 1,016,168 unique structures. That means an increase of more than 60,000 entries, and we are well on our way to the next million!
Completeness is an important measure of data integrity and is essential to capture all relevant information about an experiment. This also helps ensure research data is FAIR (Findable, Accessible, Interoperable and Re-usable). With this in mind, CCDC is investigating the completeness of the crystallographic data we hold in our archive. The aim of this investigation is to identify the trends in the information submitted to us, highlight where data is missing and work to enable the capture of any absent information during deposition to prevent the loss of valuable metadata in the future. This blog will highlight some of our initial findings.