There is an increasing focus on the
part of academic institutions,
funding agencies, and publishers, if not researchers themselves, on
preservation and sharing of research data. Motivations for sharing
include research integrity, replicability, and reuse. One of the barriers
to publishing data is the extra work involved in preparing data for
publication once a journal article and its supporting information
have been completed. In this work, a method is described to generate
both human and machine-readable supporting information directly from
the primary instrumental data files and to generate the metadata to
ensure it is published in accordance with findable, accessible, interoperable,
and reusable (FAIR) guidelines. Using this approach, both the human
readable supporting information and the primary (raw) data can be
submitted simultaneously with little extra effort. Although traditionally
the data package would be sent to a journal publisher for publication
alongside the article, the data package could also be published independently
in an institutional FAIR data repository. Workflows are described
that store the data packages and generate metadata appropriate for
such a repository. The methods both to generate and to publish the
data packages have been implemented for NMR data, but the concept
is extensible to other types of spectroscopic data as well.