standardised API to access specific characterisation data. Furthermore, those that do define a schema currently use different schemas that are not directly interoperable. This means that, in practice, one needs to manually create mappings between the data schemas of the different platforms that need to interoperate (e.g., here, the AiiDAlab platform and the ELNs). To simplify this process with the cheminfo ELN, we have been developing a Python package (cheminfopy) that provides a Python interface for the same abstractions (sample, reaction, and attachments) that are used in the database schema of the cheminfo ELN (see Supplementary Note 3). Using this interface, attributes of samples (e.g., boiling point, molecular mass) in the ELN can be accessed as simple Python object attributes. Since AiiDAlab already implements parsers for the simulation outputs, the only missing step we implemented was to map the AiiDA data objects representing simulation outputs to JCAMP-DX files, the preferred format for spectra in the cheminfo ELN. The conversion has been implemented in the aiidalab-eln package.