The role of quality in providing seamless access to information and data in e-science; the experience gained in crystallography

Abstract

The determination of molecular structures of biological and chemical interest is a major role of applied crystallography worldwide today. Where once each new structure represented a hard-won research result, improvements in technique, technology and computational power have brought large-scale structure determination efforts well into the realm of e-science. Half a million crystal structures of 'small' molecules and over 35,000 protein and nucleic-acid crystal structures are publicly available. Many more structures have been determined but never published; increasingly these are being disseminated over the web. The crystallographic community is energetic through the activities of the International Union of Crystallography (IUCr) in its efforts to uphold quality standards in a diverse scientific environment. The IUCr has developed a data exchange standard, the crystallographic information file (CIF), and associated data dictionaries. These have allowed the seamless transfer of information from the experimental apparatus, through computation analysis, to database deposition and publication. The formal data language of CIF also allows the definition of quality standards for data deposition and publication, and the deployment of mechanisms for checking compliance with such standards, such as the checkCIF web service. This article discusses the role of the crystallographic journals owned by the IUCr in maintaining quality of information and data for effective peer-reviewed publishing of advances in crystallographic science, and the possibilities provided by the CIF dictionaries for future semantic web applications.