NIST 98 Provides Largest Ever Expansion and Improvement Of Mass Spectral Database

Analytical chemists now can take advantage of improved accuracy and a 75 percent expansion of the National Institute of Standards and Technology's popular mass spectral database for personal computers. Scientists use this database as a tool for identifying unknown chemical compounds.

The National Institute of Standards and Technology is releasing a new version of its widely used mass spectral database, the NIST/EPA/NIH Mass Spectral Database. The new version, NIST 98, represents the most significant upgrade in the 25-year history of the database.

NIST 98 now includes the largest expansion ever of the NIST mass spectral library, bringing the total number of spectra to nearly 130,000 and the number of compounds to more than 107,000. The previous version covered 62,000 compounds.

In addition to the expansion, NIST 98 reflects improved accuracy resulting from a 10-year, spectrum-by-spectrum review of the entire library by a team of experienced mass spectrometrists. In many instances, lower quality spectra have been replaced with higher quality spectra and erroneous spectra have been eliminated. Newly added spectra have been taken from available high-quality collections and from NIST- sponsored measurement programs.

Software for accessing NIST 98 has a range of unique features such as chemical substructure identification, molecular weight estimation, chlorine/bromine analysis, isotope/formula generator and integration with instrument data systems.

Purchasers of NIST 98 also will receive two new software tools, the Automated Mass Spectral Deconvolution and Identification System, and the Mass Spectral Interpreter. The deconvolution and identification system, designed to meet requirements of the Chemical Weapons Convention treaty, is now available for general use. This tool is especially useful for extracting pure compound spectra from complex chromatograms.

The Mass Spectral Interpreter, developed by NIST for its database evaluators, is now also available for general use. It combines mass spectra with chemical structures to enable an analyst to fully interpret a spectrum, peak by peak, and cluster by cluster. Analysts will use it to verify spectrum-structure consistency or to assist in manually interpreting a mass spectrum.

Representatives of the NIST Standard Reference Data Program will describe many features of the upgraded database at PITTCON 98 in New Orleans, March 1-5, 1998.

NIST 98 can run on personal computers with Microsoft Windows 3.1, Windows 3.11, Windows 95 or Windows NT, and requires 120 megabytes available hard disk space. The price is $2,090. Owners of a previous version of the database may upgrade for $750.

For more information, or to order the NIST 98 Mass Spectral Database, contact the Standard Reference Data Program, Rm. 113, Bldg. 820, NIST, Gaithersburg, Md. 20899-0001, (301) 975-2208; fax: (301) 926-0416, SRDATA [at] nist.gov (SRDATA[at]nist[dot]gov).

As a non-regulatory agency of the Commerce Department's Technology Administration, NIST promotes U.S. economic growth by working with industry to develop and apply technology, measurements and standards.