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Notice of Intent to Create an Infrared Spectroscopy Library

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Information about this document as published in the Federal Register.

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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 create a new Infrared Spectroscopic Library. The initial version of the new library will contain between 20,000 and 50,000 spectra from approximately the same number of chemical compounds. The initial version of the library will only be available as images of the original spectra. Interested parties are invited to submit comments to the address below.


Comments must be received by June 16, 2003.


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

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Dr. W. Gary Mallard 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. From time to time exceptional collections from non-governmental sources become available for distribution. One such source of infrared spectral data has become available. The data has been collected over a long period of time by an industrial laboratory, primarily in the condensed phase with a variety of instruments. The industrial laboratory plans to donate the data to NIST. It is the intent of NIST to create digitized images (TIFF or PDF) files of each of these spectra and index them in terms of their chemical identity and structure. The resulting data will be made available over the NIST WebBook (​chemistry) for general use.

Infrared (IR) spectral data is used to identify unknown compounds. The location of the features of the IR data are characteristic of specific functional groups of the molecule. Large collections of IR data with many different structural features aid in the classification of the compound even if an identification cannot be made from the data.

We invite comments concerning this update.

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Dated: April 9, 2003.

Karen H. Brown,

Deputy Director.

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[FR Doc. 03-9305 Filed 4-15-03; 8:45 am]