Anthony L. Spek talks with
ScienceWatch.com and answers a few questions about
this month's Emerging Research Front Paper in the field of
Article: Structure validation in chemical
Authors: Spek, AL
Journal: ACTA CRYSTALLOGR D-BIOL CRYST, 65: 148-155, Part 2,
Addresses: Univ Utrecht, Bijvoet Ctr Biomol Res, Padualaan 8,
NL-3584 CH Utrecht, Netherlands.
Univ Utrecht, Bijvoet Ctr Biomol Res, NL-3584 CH Utrecht,
Why do you think your paper is highly
It is generally a reference to the use of one out of the many tools that
are available in a program package named PLATON that I developed.
Does it describe a new discovery, methodology, or
synthesis of knowledge?
I would describe it as a synthesis of knowledge that was accumulated over
more than 40 years of working in the field of chemical crystallography.
Would you summarize the significance of your paper
in layman's terms?
The paper describes the crystal structure validation tool in PLATON. This
is quantitatively the most-used tool from the package.
"Unfortunately and unexpectedly, recent versions of the
validation software pointed to significant scientific fraud
cases in certain countries, likely associated with the
Nearly all crystal structures that are published today in major chemical
journals have gone through a version of the program as implemented on the
CheckCIF/PLATON server of the International Union of Crystallography.
An automatic report is generated with a list of so-called ALERT's on issues
to be addressed by authors and referees. The idea is that non-standard
findings are corrected or discussed. The data associated with a published
structure should be complete and available for independent evaluation of
the analysis results.
How did you become involved in this research and
were any particular problems encountered along the way?
My field is chemical crystallography. In that context we have carried out
many collaborative studies with synthetic chemists. A lot of experience is
involved in order to avoid the multiple possible pitfalls that might lead
to false analysis results and implications.
Over time, our experience was implemented in a computer program. Validation
of crystal structures submitted for publication became a major problem in
view of its rapidly increasing number, originating from
not-always-experienced authors and diminishing numbers of experienced
Originally, we developed the PLATON software for our own use. Adoption by
the Acta Crystallographica journals of the International Union of
Crystallography broadened its development and use significantly.
Where do you see your research leading in the
Where in the past nearly all Universities provided courses in X-ray
crystallography, this is no longer the case in many places. A lot of work
in this field is currently done by non-experts who use the X-ray analysis
technique as a tool for their own research.
Software and, in particular, validation software is hoped to fill in as a
substitute to avoid the publication of erroneous results or as a tool to
reanalyze archived data.
Do you foresee any social or political
implications for your research?
Unfortunately and unexpectedly, recent versions of the validation software
pointed to significant scientific fraud cases in certain countries, likely
associated with the "Publish-or-Perish" syndrome.
Prof. Dr. Anthony L. Spek (Emeritus)
Laboratory for Crystal and Structural Chemistry
Bijvoet Center for Biomolecular Research
Utrecht, The Netherlands Web | Web | Web