Blog CSD

Did you know that every year we generate a range of annual statistics based on the Cambridge Structural Database (CSD)?  These allow us to see how the CSD is evolving and provide some insights into the direction small molecule structural chemistry is headed.

In recent years, CSD Communications has grown to be one of the most popular methods for publishing structural data among the crystallographic community with more than 15,000 CSD Communications published in the last 5 years and 28,000 published overall since the 1980s. This represents a formidable amount of structural data which without CSD Communications may never have been made available to the scientific community. To promote the benefits which this wealth of crystallographic data can offer to the research community, the CCDC has therefore recently been working to make CSD Communications more convenient to publish, access and cite.

Data integrity investigations at the CCDC 

The integrity of the data within the Cambridge Structural Database (CSD) is of great importance to the CCDC and, no doubt, to the many scientists across the world that use the CSD as part of their research. The CSD is a trusted repository of crystallographic data and as such we are taking a pro-active approach to ensuring the data that we store is both trustworthy and consistent, enabling scientists to find and utilise the best data for their research. Our overall aim is to be able to help depositors, peer reviewers and wider users of the CSD identify the quality and integrity of the data and to ensure, as far as possible, that there are no cases of fraud or plagiarism within the 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.