[Federal Register Volume 70, Number 118 (Tuesday, June 21, 2005)]
[Notices]
[Page 35636]
From the Federal Register Online via the Government Publishing Office [www.gpo.gov]
[FR Doc No: 05-12215]



[[Page 35636]]

-----------------------------------------------------------------------

DEPARTMENT OF COMMERCE

National Institute of Standards and Technology

[Docket No.: 050527147-5147-01]


Notice of Intent To Enhance Library of Mass Spectra

AGENCY: National Institute of Standards and Technology, Commerce.

ACTION: Notice and request for comments.

-----------------------------------------------------------------------

SUMMARY: The National Institute of Standards and Technology announces 
its intent to enhance its library of mass spectra. This will both 
expand the coverage of chemical substances in this data collection and 
add related reference data, including retention indices and mass 
spectra generated by tandem mass spectrometers. Interested parties are 
invited to submit comments to the address below.

DATES: Comments must be received by July 21, 2005.

ADDRESSES: Comments should be sent to the attention of Dr. Stephen E. 
Stein at the National Institute of Standards and Technology, 100 Bureau 
Drive, Stop 8380, Gaithersburg, MD 20899-8380.

FOR FURTHER INFORMATION CONTACT: Dr. Stephen E. Stein by writing to the 
above address or by e-mail at [email protected] or by telephone at 
(301) 975-2444.

SUPPLEMENTARY INFORMATION: As part of its responsibilities under Title 
15 U.S.C. 290 to collect, evaluate and publish high quality Standard 
Reference Data (SRD), NIST creates and maintains evaluated SRD 
databases. One such database is the Mass Spectral Library, which is an 
evaluated data collection containing electron ionization mass spectra 
for discrete chemical substances, as well as retention indices and a 
limited number of spectra generated by electrospray and related 
techniques. The database has been primarily used to aid in the 
identification of chemical compounds by providing a source for 
reference spectra for comparison to spectra acquired by commercial 
instruments, especially spectra generated by gas chromatography/mass 
spectrometry (GC/MS). For each spectrum, auxiliary information for 
chemical identification is provided, including chemical names, 
formulas, chemical structures and related information. It is proposed 
to expand this collection by adding both classical electron ionization 
spectra as well as related reference data, including gas 
chromatographic retention indices and mass spectra acquired by other 
instrument types, especially tandem mass spectrometers. The addition of 
new and replicate spectra of relevant compounds and derivatives will 
increase the likelihood of identifying unknown compounds, or ruling 
them out, in a chemical analysis. The addition of gas chromatographic 
retention indices will enable the more reliable identification of 
compounds by matching retention data as well as spectral data acquired 
in a GC/MS analysis. The addition of mass spectra generated by tandem 
mass spectrometers, including ion trap and collision cell instruments, 
with ions generated by electrospray ionization and MALDI (matrix-
assisted laser induced dissociation), will broaden the scope of 
application of this library to other analytical methods and substances 
including metabolomics and proteomics. The net result of these 
enhancements will be to increase the reliability and utility of this 
library as an aid in the process of chemical identification. We invite 
comments concerning this update.

    Dated: June 15, 2005.
Hratch G. Semerjian,
Acting Director.
[FR Doc. 05-12215 Filed 6-20-05; 8:45 am]
BILLING CODE 3510-13-P