Introduction

In NFDI4Chem, we provide reporting guidelines, which we refer to as MIChIs (Minimum Information about Chemical Investigation), to cover the chemical investigations in various fields of chemistry.

Our initial purpose was, as most MIs do, to support reproducibility in the field. However, being a digitization initiative, we expanded our goals to cover domain-specific findability along with interoperability and knowledge building. When we draft our guidelines, we keep the following questions in mind:

• What metadata does the researcher need to reproduce the experiment?
• What metadata would a data analyst look for in a search service?
• What domain-prominent controlled vocabulary can be used to provide the best description of the metadata?
• What high-level controlled vocabulary can be used to provide the best interoperability with the rest of the guidelines and help connect research from different fields to build knowledge?

Fulfilling these requirements renders our guidelines rather strict. While we understand the difficulty in validating a present-day dataset against our guidelines, we keep in mind that guidelines are about how things are supposed to be and not about how they currently are. One of the purposes of our MIChIs is to fill the gap of metadata in the data files generated from the different techniques by leveraging electronic lab notebooks (ELNs) and repositories to request these metadata directly from the user, meaning that a more realistic approach for validating against our MIChIs would include, in addition to the analysis datasets, a "metadata" file complying with the MIChI. We recommend that repositories provide this combination as a package.