Data handling in the NIST Chemistry WebBook

CINF 96

Peter J. Linstrom, Physical and Chemical Properties Division, Physical and Chemical Properties Division, NIST, Building 221, Room A111, 100 Bureau Drive, Stop 8380, Gaithersburg, MD 20899-0830
The NIST Chemistry WebBook (http://webbook.nist.gov/) is a web site which provides a wide range of chemical and physical property data. The site, in operation since 1996, has evolved to met the demands of new data types and a diverse and growing user base. The data handling systems used by the site have to address some common chemical informatics challenges: proper identification of chemical species, specification of property values and meta-data, and graphical representation of chemical structures and spectroscopic data. This talk will describe how the internal architecture of the site has evolved to meet these challenges. Topics to be discussed include data structures, unit conversions, and structure processing. Applications involving the new IUPAC-NIST chemical identifier will be discussed.
 

General Papers
2:30 PM-5:00 PM, Thursday, August 26, 2004 Pennsylvania Convention Center -- 110A&B, Oral

Division of Chemical Information

The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004