massively increased and is well known to have an effect on how publishable an
article is. The evolution of digital publishing and the medium of the Internet has not
significantly changed the publication process in so far as it fundamentally works
with the conventional written article; however, it has had a significant impact on how
the academic community works with underlying data and in particular crystal
structures.
This section considers the impact that the dramatic rise of the facility and the
consequent increase in volume of data generation described in Sect. 1 has on the
publication system, how we curate the data and how this can inform and influence
the science that is being performed.
2.2 (Crystal Structure) Data Becomes a First-Class Citizen
in Publishing
Until the early 1990s, crystallographic ‘data’ were generally included in articles as
print-outs of coordinates, agreement factors, etc. and figures (with hardcopy structure factor tables submitted as supplementary information). However, from as early
as the 1960s, crystallographic data was collated from the literature in a form of
database to provide crystallographers with a more effective route to find structural
information and a mechanism to bring the data out of the publication
(or supplementary information). With digitisation came opportunities; however,
crystal structures would have essentially been destined to obscurity of supplementary information like much of spectroscopic characterisation data today, if it had not
been for the advent of the Crystallographic Information File (CIF) [56, 57]. Convened
by the IUCr and driven by experts in the community, this standard for the representation of crystal structures was devised and essentially universally adopted [58]. CIF
has found many uses in almost every aspect of crystallography-related research and
is used by many different stakeholders. Through well-supported governance from
the IUCr, CIF has moved way beyond just being implemented as a file format and
become the Crystallographic Information Framework [59]. This innovation is exemplary and has resulted in crystallography being a leading light in data management
and communication. Not only is it possible to describe an experiment and result with
CIF, but it can support validation, visualisation, computation and curation. It has also
been possible to write a paper in CIF for a number of years – this, alongside the other
capabilities of CIF, has generated and led to a culture where it is entirely possible to
‘publish’ a dataset in its own right, without the need for a lengthy accompanying
paper. The fact that the underlying data has risen to such independent prominence
has led to IUCr convening a committee on data – CommDat [60].
The ability to automatically validate a small molecule crystal structure begins to
provide some solutions to address the problems that having an increased number of
structures in the system presents. The CheckCIF [61–63] service provided by IUCr
is a key part of the community infrastructure that has been built on CIF. When
94
S. J. Coles et al.
article is. The evolution of digital publishing and the medium of the Internet has not
significantly changed the publication process in so far as it fundamentally works
with the conventional written article; however, it has had a significant impact on how
the academic community works with underlying data and in particular crystal
structures.
This section considers the impact that the dramatic rise of the facility and the
consequent increase in volume of data generation described in Sect. 1 has on the
publication system, how we curate the data and how this can inform and influence
the science that is being performed.
2.2 (Crystal Structure) Data Becomes a First-Class Citizen
in Publishing
Until the early 1990s, crystallographic ‘data’ were generally included in articles as
print-outs of coordinates, agreement factors, etc. and figures (with hardcopy structure factor tables submitted as supplementary information). However, from as early
as the 1960s, crystallographic data was collated from the literature in a form of
database to provide crystallographers with a more effective route to find structural
information and a mechanism to bring the data out of the publication
(or supplementary information). With digitisation came opportunities; however,
crystal structures would have essentially been destined to obscurity of supplementary information like much of spectroscopic characterisation data today, if it had not
been for the advent of the Crystallographic Information File (CIF) [56, 57]. Convened
by the IUCr and driven by experts in the community, this standard for the representation of crystal structures was devised and essentially universally adopted [58]. CIF
has found many uses in almost every aspect of crystallography-related research and
is used by many different stakeholders. Through well-supported governance from
the IUCr, CIF has moved way beyond just being implemented as a file format and
become the Crystallographic Information Framework [59]. This innovation is exemplary and has resulted in crystallography being a leading light in data management
and communication. Not only is it possible to describe an experiment and result with
CIF, but it can support validation, visualisation, computation and curation. It has also
been possible to write a paper in CIF for a number of years – this, alongside the other
capabilities of CIF, has generated and led to a culture where it is entirely possible to
‘publish’ a dataset in its own right, without the need for a lengthy accompanying
paper. The fact that the underlying data has risen to such independent prominence
has led to IUCr convening a committee on data – CommDat [60].
The ability to automatically validate a small molecule crystal structure begins to
provide some solutions to address the problems that having an increased number of
structures in the system presents. The CheckCIF [61–63] service provided by IUCr
is a key part of the community infrastructure that has been built on CIF. When
94
S. J. Coles et al.