Blog CSD

In a recent blog - CSD Data Curation - The Human Touch -  we’ve described the work that goes on when new structures are added to the Cambridge Structural Database (CSD). However, It’s important to realise that this isn’t the end of the story -  as we get close to adding the one millionth structure to the CSD, it seems like an appropriate time to describe some of the processes we undertake at the CCDC to ensure that the data we make available to scientists continues to empower and inform their research long after it’s initial deposition.

Today is International Women’s Day (IWD - #InternationalWomensDay), celebrated each year on the 8^th of March, so what better day to recognise some of the many inspiring women in the field of crystallography.

The beginnings of International Women’s Day started in 1909/1910 but it wasn’t until 1975 that it was adopted by the United Nations. Today IWD is celebrated in many countries worldwide and is even a public holiday for some. IWD can mean different things to different people, for some it is a chance to call for change and improve gender equality, for others it is the perfect opportunity to highlight the achievements of women in their fields and try to inspire a new generation.

Rather than tell you how long I have worked at CCDC as a Scientific Editor in the Database Group, perhaps I will instead measure the time in the growth of the Cambridge Structural Database (CSD) and tell you that when I started working here, the CSD had just passed the 180,000 mark. As I’m sure you know, today, more than 800,000 structures later, we are very close to entering the 1 millionth structure into the CSD.

But what do we mean when we say ‘entering’ data into the CSD, a process we refer to as data curation?

Later this year the world of structural chemistry will reach a tremendous milestone, the sharing of one million organic and metal-organic structures through the Cambridge Structural Database (CSD). The CSD was one of the first numerical scientific databases to be established and today enables scientists and educators in over 70 countries to learn from the data.

2019 has been proclaimed the “International Year of the Periodic Table of Chemical Elements (#IYPT2019) by the United Nations General Assembly and UNESCO to celebrate the 150^th anniversary of the existence of the Periodic Table.  The Cambridge Crystallographic Data Centre (CCDC) has partnered with the British Crystallographic Association (BCA) to create the “IYPT in crystals” project (#iyptcrystals).  You can find out more about this project here. 

In recent years the world of scientific publishing has seen an increased interest in the data behind scientific articles and in publishing this data, sometimes without the article at all.  This can be seen in the rise of data journals and databases.  For many years the Cambridge Crystallographic Data Centre (CCDC) has offered a way to share crystal structure data without an associated scientific paper, so called CSD Communication (CSD Comms).  This allows authors to get credit for their work, which would gain them nothing sitting in a drawer or on a hard drive.  However, one of the most common concerns we hear about CSD Communications is regarding the quality of these structures that have not undergone peer-review and how we ensure the continued integrity of the Cambridge Structural Database (CSD).  With this in mind, we have used three methods to investigate potential differences in the data quality between structures from different journals and structures without traditional peer‑review.  We selected a range of high impact journals covering science, general chemistry and crystallography, as well as a data journal along with the CCDC’s own CSD Communications.

The recent August update to the Cambridge Structural Database (CSD) brought the total number of entries in the database to over 950,000, meaning the next big milestone will be 1 million. This is a huge achievement of the crystallographic community, and in the months leading up to this milestone we’ll be demonstrating the value that can be gained from this crystal data and looking to what can be accomplished in the future.

Jack Dunitz is a well-known chemist and chemical crystallographer with an extraordinary research history in structural chemistry. A recurring theme in Jack’s research has been use of crystal structure analysis to study chemical problems such as molecular conformation, reaction paths, intermolecular interactions, molecular motion in solids and solid-state reactions. It is not surprising therefore, given his research history, that Jack has long had a close connection with both the Cambridge Structural Database (CSD) and the Cambridge Crystallographic Data Centre (CCDC). Not only has Jack been a staunch supporter and frequent user of the CSD, he was also one of the inaugural Governors of the CCDC when the centre was first established as an independent, not-for-profit organisation and served on the board from 1987-1999.

As I write, the CSD now contains 801,590 entries and you can see from our recent announcement, that the 800,000th entry to be added is a di-copper paddle wheel structure containing a uracil derivative published by colleagues in Spain. 

One of the benefits of my role at the CCDC is the chance to look at some of the latest scientific research taking place, as I review structures before they are added to the Cambridge Structural Database (CSD). Occasionally I come across a structure that looks quite unusual at first glance, so much so that it’s hard to resist taking a closer look.