CPD News Index

Guest Editor's Comment

As Hugo Mändar and Toivo Vajakas state most succinctly in their AXES article, "progress in powder X-ray diffraction has always been in high correlation with progress in developing of new algorithms, methods and computer programs for diffraction data processing". It is in this spirit that various biases of this editor have become apparent in inviting contributions to update the community of the status of several software packages, opinions; and techniques that allow the intelligent use of software. With an extra eye to the future, two contributions from non crystallographers were also requested on the subject of algorithms. In this case "memetic algorithms", and the possibilities of "evolving new algorithms". I hope these articles are not considered too off topic; as one obvious future of powder diffraction is the improved extraction of every drop of information from the diffraction pattern to solve more complex problems. Mathematical algorithms are a fundamental key for putting "nature to the question" by finer degrees via powder diffraction based methods.

"Exciting times" and "powder diffraction" are equivalent concepts, especially those who program and develop algorithms; of which the benefits flow to all who use powder diffraction. The aura of powder diffraction becoming a mature technique in same vein as routine single crystal "expert systems" is apparent. This is the time of cheap desktop computing power; various commercial and freeware computer programming kits; emerging massively parallel computers; the Internet for obtaining and distributing code, programs and ideas at the near speed of light. It is quite popular to discuss and compare how powder diffraction and crystallography was performed 5, 10, 20 and 40 years ago. These often lively and entertaining discussions bring to my mind a favourite portion of Henry Charles Lea's history of jurisprudence; of which a small extract follows.

"Wise in our generation, we laugh at the inconsistencies of our forefathers, which, rightly considered as portions of the great cycle of human progress, are rather to be respected as trophies of the silent victory, won by almost imperceptible gradations...........It is by such indirect means that individuals, each relying on his own right hand, have been gradually led to endure regular forms of government, and to cherish the abstract idea of justice as indispensable between man and man. Viewed in this light, the ancient forms of procedure lose their ludicrous aspect, and we contemplate their whimsical admixture of force, faith, and reason, as we might the first rude engine of Watt, or the "Clermont," which painfully labored in the waters of the Hudson - clumsy and rough it is true, yet venerable as the origin and prognostic of future triumphs." (From the introduction to The Wager of Battle; Superstition and Force, Essays on the Wager of Law, The Wager of Battle, The Ordeal, Torture. (1892), Page 103-104. Henry Charles Lea, University of Pennsylvania)

While past procedures in powder diffraction helped determine our present, it is the prognostic of "future triumphs" based in the here and now that is worth pondering. On this high note of editorial hyperbole, now would be a good time to take complete responsibility and apologise for any errors and mistakes that leaked into this issue of the newsletter. Sincere thanks goes to the contributors who made the time to contribute their articles and opinions. Appreciation must also go to Philips (www.analytical.philips.com) and Siefert (www.roentgenseifert.com) for their support of the CPD newsletter through their advertisements. It is folly to forget that "Diffraction does not live by software alone!"