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Notice of Intent To Enhance Library of Mass Spectra

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National Institute of Standards and Technology, Commerce.


Notice and request for comments.


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.


Comments must be received by July 21, 2005.


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.

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Dr. Stephen E. Stein by writing to the above address or by e-mail at or by telephone at (301) 975-2444.

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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.

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Dated: June 15, 2005.

Hratch G. Semerjian,

Acting Director.

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[FR Doc. 05-12215 Filed 6-20-05; 8:45 am]