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IUCr 1993 Triennial Report - Report of Director of Archiving and Crystallographic Information

Submission of CIF manuscripts to Acta Crystallographica Section C

The recommendations from the report of the 1987-90 Working Party on Crystallographic Information for submitting structural papers in CIF format were implemented early in the triennium. The CIF format was adopted as standard for data input to crystallographic checking procedures undertaken at the Chester office. Checking software kindly provided gratis by the authors was implemented in a manuscript processing system in which structural data are checked before a paper is sent for consideration by a Co-editor. That system, developed by Brian McMahon, provides feedback to authors and reduces the loading on the Co-editors. What is more desirable, of course, is for authors to implement checking procedures on CIF manuscripts before submission.

Manuscripts in CIF format are flowing to Acta Cryst. Section C at a satisfactory rate. The intention now is to increase that flow towards the ultimate objective of having all Section C manuscripts submitted in that format. Perhaps the most serious obstacle is handling of structural diagrams. New high-capacity communication networks have the potential to handle the large data volumes required for graphics files in PostScript format, but other options will also be considered.

CIF submission and data checking by other journals

Possible implementation of CIF submission and standardized checking for other journals published by learned societies is being investigated. The desirability of achieving standards comparable with those in the IUCr journals is generally accepted, but there are practical difficulties related to the cost of achieving the standards desired. Access to personnel capable of monitoring the standard checks is a problem for some societies. Negotiations are continuing, with a view to finding practical methods of achieving higher accuracy in published crystallographic results.

STAR/CIF development

Extension of the STAR file concept from small-molecule structures to other crystallographic applications is continuing. The powder diffraction equivalent is essentially complete, and the protein structure version is at an advanced stage of development.

Potentially, the STAR file concept has many scientific and technological applications, and it would help crystallographers if the STAR structure were adopted as a standard or de facto standard in areas close to crystallography. The histories of computer languages such as Fortran, and the Unix operating system, show how difficult it is to retain standardization in protocols that are widely utilized.

The approach taken with STAR is to encourage applications related to crystallography, under conditions that ensure that the benefits of standardization are retained.

World Directory of Crystallographers

The editor of the Ninth Edition of the Directory, Y. Epelboin, is directing compilation of data in a form that provides the option to assemble the directory as a database in STAR format. This would permit the Directory information to be updated dynamically. The technical requirements are not unduly onerous. Matters to be resolved relate to providing the desired degree of privacy to those listed in the database. One possibility is to provide potential users with access to the database at priority levels appropriate to the application. The policy questions involved will be referred to the IUCr Executive Committee.

Future developments

As electronic publication of research results and standards information gathers momentum, its impact on IUCr publishing operations will increase. For the time being, the costs are a minor perturbation to the IUCr budget, but that situation may change rapidly.

Many developments in electronic publishing, such as the preparation of CIF dictionaries, are labour intensive. Adapting to electronic publishing is taxing the capacity of those currently working on this task. That effort should be expanded to cope with:

(i) CIF/STAR extensions;

(ii) submission of structural diagrams by e-mail;

(iii) improved input of general articles submitted in electronic form;

(iv) providing access to stored CIF files in Chester;

(v) providing access to IUCr journals in electronic form;

(vi) relating crystallographic data storage to that of other scientific information.

In addition to the technical aspects of these developments, the financial and geopolitical implications for the IUCr must be assessed. This is complicated by the legal framework within which the IUCr operates in Switzerland and in the UK. Coordination to ensure that groups concerned with different types of publication within the IUCr are not working at cross purposes is necessary. The IUCr will require assistance from a group of people with a wide range of expertise in the coming decade.

7 April 1993                       E. N. Maslen, Director of Archiving
                                      and Crystallographic Information

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IUCr Triennial Report: [1990] Report of Director of Archiving and Crystallographic Information. [1996] Report of Committee on Electronic Publishing, Dissemination and Storage of Information.

Updated 30th March 1997

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