Version 3.0 of the NIST/NASA/CARB Biological Macromolecule Crystallization Database (BMCD) includes crystal and crystallization data on all forms of biological macromolecules which have produced crystals suitable for X-ray diffraction studies. The data include summary information on each of the macromolecules, crystal data, crystallization conditions and comments about the crystallization procedure if it varies from the traditional methods employed for crystal growth. The database-management software maintains continuity with previous versions providing similar search procedures and displays. Version 3.0 of the BMCD includes protocols and results of crystallization experiments undertaken in space. These new data are comprised of both the NASA Protein Crystal Growth Archive, which includes information on all NASAsponsored protein crystal growth experiments, and data describing other internationally sponsored microgravity macromolecule crystallization studies. The entries for the space growth crystallization experiments contain the crystallization protocols, apparatus descriptions, flight summary data, indication of success or failure of the experiments, references, etc. Other new features of the BMCD include the addition of crystallization procedures for small peptides and cross references to other structural biology databases.

The first Web-based version of the NIST X-ray Photoelectron Spectroscopy Database (XPSDB) is described. The current database, built from a relational database management system (RDBMS), contains critically evaluated data with over 19,000 line positions, chemical shifts, doublet splittings, and energy separations of photoelectron and Auger-electron lines. It is available free of charge to the public through the Internet at http://srdata.nist.gov/xps/.

Many steps are involved in the process of turning an initial concept for a database into a finished product that meets the needs of its user community. In this paper, we describe those steps in the context of a fourphase process with particular emphasis on the quality-related issues that need to be addressed in each phase to ensure that the final product is a high quality database. The basic requirements for a successful database quality process are presented with specific examples drawn from experience gained in the Standard Reference Data Program at the National Institute of Standards and Technology.

Since 1979, the International Union of Pure and Applied Chemistry (IUPAC) Commission V.8 on Solubility Data has published over 70 compilations of evaluated data on the solubility of gases in liquids, liquids in liquids, and solids in liquids. These volumes represent one of the largest collections of chemical property data ever produced and are the result of work of scientists throughout the world. In 1998, IUPAC signed an agreement with the National Institute of Standards and Technology (NIST) to continue the series by replacing the monographs by articles in the Journal of Physical and Chemical Reference Data. Five data compilations have already been published in the Journal, and many more are under way. Recently, IUPAC and NIST have concluded another agreement about computerizing all previously published IUPAC solubility data. In this paper, we describe in detail the computerization of IUPAC solubility data, with some emphasis on harmonizing data published over a long time period. We describe the anticipated query paths that will be supported. We also discuss some of the driving forces for making these and other data resources available over the World Wide Web.

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