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Notice of Intent To Update Existing Mass Spectral Library

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National Institute of Standards and Technology, Commerce.


Notice and request for comments.


The National Institute of Standards and Technology (NIST) announces its intent to enhance its library of mass spectra. The enhancement will both expand the coverage of chemical substances in the library of mass spectra and add related reference data, including retention indices and mass spectra generated from ion trap and mass spectrometry/mass spectrometry (MS/MS) instruments. Interested parties are invited to submit comments to the address below.


Comments must be received by October 15, 2002.


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

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Dr. Stephen 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. The database is 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, Start Printed Page 57794formulas, chemical structures and related information. It is proposed to expand this collection by adding both new classical electron ionization spectra as well as related reference data, including gas chromatographic retention indices and mass spectra acquired by other instrument types. The addition of 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 other instrument classes, including the methods of MS/MS and ion trap mass spectrometry, will broaden the scope of application of this library to other analytical methods and substances. 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: September 5, 2002.

Karen H. Brown,

Deputy Director.

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[FR Doc. 02-23267 Filed 9-11-02; 8:45 am]