To: All our friends in NMR laboratory management land
From: Bob Hanson, chair, IUPAC Project 2019-031-1-024
Re: FAIRSpec involvement
I'm happy to announce the open-access publication of the IUPAC Technical
Report *FAIRSpec-ready spectroscopic data collections – advice for
researchers, authors, and data managers* [
https://doi.org/10.1515/pac-2025-0409 ]
We are particularly interested in members of this AMMRL group getting
involved, including lab managers and vendor representatives and anyone else
with an interest in working with us.
The problem we have addressed is the four-fold challenge of:
(1) organizing and managing spectroscopic data within the daily laboratory
routine,
(2) producing standardized machine-readable supporting information packages
for publication,
(3) generating searchable archived data collections for repositories, and
(4) enabling the standardized sharing of spectroscopic data collections at
and among repositories.
While these may seem quite disparate goals, actually we have a working
solution to all of them. In a nutshell, this project has developed what we
are calling an "IUPAC FAIRSpec Data Collection" and its associated "IUPAC
FAIRSpec Finding Aid".
You can explore the results of some of our tests and collaborations at
https://iupac.github.io/IUPAC-FAIRSpec
Our recent publication we hope will be widely distributed, read, discussed,
and acted upon. It focuses on the critical (and very simple to implement!)
features of what we are calling a FAIRSpec-*ready *collection. This is a
collection of files local to a project, NMR lab, or institution, which is
ready for automated extraction of metadata and the formation of an IUPAC
FAIRSpec Finding Aid. The key here is the explicit connection either
between spectra and *research sample* or spectra and *chemical structure*,
or both.
Note that this is not a new idea for an ELN; it's not a data format like
nmrML or NMReDATA. We do not demand any conformance to any particular
management software. It doesn't require any significant changes to current
software (although we do have ideas along this line for vendor
representatives reading this message). It is not a pitch for making
spectroscopic data "open" or public. It's simply a set of guidelines for
making the contents of a collection of spectral data searchable and
viewable using a standardized metadata description -- whether locally or
publicly.
The paper suggests several very simple ways to greatly enhance the
findability, searchability, interoperability, and reusability of your
spectroscopic data. (Again, in-house or public, your choice.) An important
point is that *FAIRness* does not start at publication time and is not
reserved just for public access. It's about what we do every day --
managing data the moment it comes off the instrument, working with students
and faculty to understand and implement just the minimum of additional
curation necessary to greatly increase their *own *accessibility to their * own
*data way before even considering making it public.
Please take a look at the article.
Within our IUPAC Project group, after a significant amount of testing, we
have learned much about how this process plays out, what the primary issues
are, and how even just a minimal effort early on can make for fewer
mistakes and a much more interactive and interesting experience overall.
We are still learning. The project continues, and after several years of
"alpha" testing we are eager to get others involved using active research
collections. If this interests you, please read the paper and get back to
us. Tell us what you think. Work with us. We would be more than happy to
acknowledge your contributions as coauthors of future publications from our
group.
Thank you for your time.
Bob Hanson
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Received on Tue Oct 07 2025 - 09:53:39 MST