Computational approaches to the history of chemistry

The increasing amount of data and of computational power are turning computational approaches an integral part of the historians’ tools. In addition to providing new ways to solve historical questions, computational history allows for asking and solving novel questions related to large scale patterns. Chemistry, being the science with the largest output of publications associated to its exponential growth of new substances, is therefore not short of data, which began to be systematically recorded in the 19th century. This data on the material system of chemistry is today available in electronic form and constitutes an opportunity to carry out computational studies on the history of chemistry.

But as for all sciences, chemistry and its knowledge is much more than its material system. Social and semiotic aspects of the history of chemistry need to be included to attain a more complete panorama of the history of chemistry. In contrast to the material system, the social and semiotic systems of chemistry are still not systematically recorded, let alone digitised, and in any case, the formats vary widely. Thus, while vast amounts of data are available in non-digital form, they require standards and protocols for their digitisation. We need discussions which data should be gathered and in which formats they should be stored to become available for computational tools. At the same time, we need to develop new formal and computational tools to handle and analyse chemical historical information and to make these tools available to historians of chemistry.

Creating a database, developing the computational tools and applying them to the history of chemistry require an interdisciplinary approach, where historians, chemists, mathematicians and computer scientists contribute. It is our aim with this meeting to kick off this discussion and our main aims are:

• Discussing the most suitable data and data structures for building up databases for computational studies on the history of chemistry.
• Integrating data from the material, the semiotic and the social system of chemistry for a comprehensive approach to the history of chemistry, and comparing this with the situation in other sciences.
• Presenting case studies of computational history of chemistry.
• Discussing further ideas and possible collaborations.
• Analysing further challenges and opportunities for computational history of chemistry.