The Long and Winding Road towards FAIR Data as an Integral Component of the Computational Modelling and Dissemination of Chemistry

Fifty years of the author's activities as a computational chemist are described, linked by the theme of scientific data. For the first half of this period, data was often handled in a very impoverished way, appearing as in printed form as supporting information or as appendices in e. g. PhD theses and these methods resulted not only in considerable loss of information but caused severe and error-prone difficulties in the re-use of the data. The second period charts the explosive growth of the digital information era and describes the author's own involvement in developing some of the required infrastructures that are nowadays often taken for granted. This culminates in the present-day increasing use of data repositories holding FAIR data, which is now firmly regarded as a first-class citizen of the scientific processes. Many examples of these experiences are included in the essay for the readers to experiment with themselves.

Automated summary

The author reflects on 50 years of activities as a computational chemist, highlighting the importance of scientific data. The essay is divided into two parts, with the first focusing on the evolution of data handling methods and the second discussing the explosive growth of the digital information era and the author's involvement.