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A new version of a popular computer database for analytical chemists and environmental scientists is now available for use with Microsoft® WindowsTM software on personal computers.
Scientists use the NIST/EPA/NIH Mass Spectral Database as a tool for identifying unknown chemical compounds. Distributed by the National Institute of Standards and Technology, it contains spectra for more than 62,000 compounds.
The new easy-to-use program provides easy access to the world's most widely used mass spectral library. "We've done extensive testing to make the search routines as effective as possible," says W. Gary Mallard, of the Mass Spectrometry Data Center in NIST's Chemical Science and Technology Laboratory. This program implements search methods described in scientific papers published by NIST researcher Stephen E. Stein.
Compounds in the database are identified by chemical structure, formula, Chemical Abstract Service registry number and alternate chemical names. Users also can build or convert their own libraries within the program.
The new version includes a new similarity search for finding compounds if a researcher's unknown compound is not in the database library. A new spectrum-matching algorithm in the program reports the probability of a compound in the database matching the researcher's unknown compound.
An incremental name search allows the user to type a few letters of a compound name and see matching names beginning with the same letters. The user also can create and save any combinations of Windows, libraries and default settings for carrying out specific tasks.
The database library of 74,000 electron mass spectra of 62,235 chemical compounds is one of the most widely known standard reference data products from NIST. Users include scientists in the chemical, pharmaceutical, food and beverage, rubber, petroleum, aerospace, telecommunications and computer industries as well as hospitals, environmental laboratories and law enforcement agencies.
Mass spectrometry is the most extensively used instrument technique in analytical chemistry. It involves the ionizing of molecules of an unknown sample. The ionized molecules break up into simpler parts and the ionized fragments are then separated according to their mass. This generates a "spectrum," which—like a fingerprint—is characteristic of the chemical species. The mass spectral database is distributed by the makers of mass spectrometers as an integral part of instrument data systems.
For information on the NIST/EPA/NIH Mass Spectral Database, Standard Reference Database Version 1.0 for WindowsTM, contact the Standard Reference Data Program, A320 Physics Building, NIST, Gaithersburg, Md. 20899-0001, (301) 975-2208, (fax): (301) 926- 0416, e-mail: SRDATA [at] enh.nist.gov (SRDATA[at]enh[dot]nist[dot]gov) (via Internet).
The PC version is available on 3«-inch high-density disks for $1,290, or on CD-ROM for $1,200. Previous version 4.5 CD-ROM owners may upgrade to the WindowsTM version free of charge. Owners of version 4.5 on disk may upgrade for $60. Owners of all other previous versions may upgrade for $200.
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.