Blog Database Group

Today marks a huge milestone in structural chemistry – the sharing of one million organic and metal-organic crystal structures, an achievement of which the entire community should be extremely proud! The creation of the Cambridge Structural Database (CSD) to share and distribute these structures is truly a team effort. Crystallographers worldwide deposit their data with us and our team of Deposition Coordinators and Scientific Editors here in Cambridge curate and enhance their structures into the database.

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.

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?

It was with much excitement that Amy Sarjeant and I headed off to the second Pan African Conference on Crystallography (PCCr2) in Ghana at the end of February. This wasn’t our first visit to the African continent on behalf of the CCDC and each trip has been a memorable and rewarding experience.

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. 

You may not realise it, but this is an exciting time for crystallographic data sharing and publishing! Inspired by the changes of recent years in research and scholarly communications, the scientific community is currently transforming how research data is stored, shared and published, with the objective of making all data more openly accessible. This is most definitely the case for crystallographic data, which here at the Cambridge Crystallographic Data Centre (CCDC), we work to make freely accessible to the scientific community via our Access Structures service. In this blog, I will outline the new frameworks and initiatives shaping the future landscape of open scientific research data, which will no doubt influence how crystallographic data will be managed in the future.