Crystallographic Data
and Computing Committee
John C. Huffman
 Senior Scientist
and Director, Indiana Univ. Molecular Structure Center Chemistry
Building, 800 E Kirkwood Ave., Bloomington, IN
Education: B.A. ('64); M.S. (68); Ph.D. ('74);
Indiana Univ.
Research Interests: Low temperature techniques,
crystallographic instrumen-tation and software including molecular
visualization and collaborative comput-ing. Small molecule crystallography.
Statement: During the past few years I have spent
a great deal of time on the subject of what can best be termed
"crystallographic informatics". We are rapidly approaching
the point where crystallographers will again be dependent on
shared resources for many of their computational needs. With
instruments now capable of collecting many gigabytes of data
per day it is becoming increasingly important to understand how
to use new computational methods. The nearly exponential growth
in crystallographic data is also becoming a major concern. With
hundreds of laboratories capable of solving nearly a structure
per day a significant percentage of potentially valuable data
will remain "hidden". The crystallographic community
must find ways to protect the established databases while at
the same time learn how to easily share information using the
rapidly expanding Internet. |
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Crystallographic Data and Computing Committee
Mark R. Pressprich
<NO PHOTO AVAILABLE>
Software Engineer, Bruker AXS, Enterprise Lane, Madison, WI
Education: Ph.D., Chemistry, (90), Washington State
Univ., Post-octorate, (90-95), SUNY at Buffalo.
Research Interests: Collaborative development of
single-crystal instrumentation (SMART, XSCANS) and analysis software
(SAINT, RLATT).
Statement: As a representative of an instrument
vendor (Bruker AXS), I hesitated to accept the nomination to
this committee because of possible conflicts of interest. However,
considering that more and more commonly used crystallographic
software is commercially developed, I believe it is time for
industry representatives to take a more active role in addressing
software and data issues. It is worth investigating whether this
committee should be increased in size to include a reasonable
sampling of commercial vendors to address issues of common concern
such as CIF and PDB data formats and journal data deposition
requirements. Another issue that should be addressed is the disturbing
trend away from crystallographic algorithm development in academic
institutions. This is a sad state of affairs considering the
rich history of computational methods development in crystallography
by academics. I would try to increase the dialog (workshops,
Internet discussion groups, satellite meetings, etc.) between
industry and academic groups on developing state-of-the-art algorithms
(an academic strength) programmed using modern software methods
(an industry strength). One issue I am particularly interested
in is the increasing number of non-crystallographers doing crystall-ography.
Software developers should encourage this practice with better
user interfaces and fault-tolerant algorithms, but need to accept
responsibility for accuracy by including validation and verification
(check) routines as well as encouraging data deposition by making
the process as simple as possible. I would encourage closer collaboration
between software developers and ACA and IUCr standards committees,
journal editors, and crystallographic database centers.
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