Draft Technical Report: FAIRSpec-Ready Spectroscopic Data Collections – Preliminary Advice for Researchers and Authors. Part 1: Guidelines

In this first of a two-part series, we introduce the concept of a FAIRSpec-ready spectroscopic data collection – that is, a collection of instrument data, chemical structure representations, and related digital items that is ready to be automatically or semi-automatically extracted for metadata that will allow the production of an IUPAC FAIRSpec Finding Aid. Associating this finding aid with the collection produces an IUPAC FAIRSpec Data Collection. The challenge we set for researchers is relatively simple: to maintain their data in a form that allows critical metadata to be extracted in a discipline-specific way, increasing the probability that the data will be findable and reusable both during the research process and after publication. We focus on a few specific suggestions that researchers can use to maximize the “fairness” of their spectroscopic data collection. Most importantly, following these guidelines ensures that instrument datasets are unambiguously associated with chemical structure. The guidelines promote the inclusion of the instrument dataset itself in the collection and describe ways of organizing the collection such that automated metadata creation is possible. In these guidelines we emphasize the importance of systematically organizing data throughout the entire research process, not just at the time of publication.