The Supplemental Information (SI, file 1) includes two examples as representative metadata schema of a virtual sample representation available in the Chemotion repository (chapter 1), and a detailed description of how the samples visible in the Chemotion repository website can be assessed for further re-use through the provided request form (chapter 2). The SI -part 1 covers further additional information on the processes of the Molecule Archive (chapter 3) including a template of a data upload form that is used to register samples in the Molecule Archive (chapter 4).