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.

中文翻译：

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将 FAIR 数据作为计算建模和化学传播的一个组成部分的漫长而曲折的道路

描述了作者作为“计算化学家”五十年来的活动，并以科学数据为主题。在这一时期的前半段，数据通常以非常贫乏的方式处理，以印刷形式作为支持信息或作为 e. G。博士论文和这些方法不仅导致大量信息丢失，而且在数据的重用方面造成严重且容易出错的困难。第二个时期描绘了数字信息时代的爆炸式增长，并描述了作者自己参与开发一些如今通常被认为是理所当然的必要基础设施。这最终导致当今越来越多地使用包含 FAIR 数据的数据存储库，这些数据现在被坚定地视为科学过程的一等公民。