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Proceedings Paper

On-Line Infrared (IR) Spectral Interpretation Of Organic Compounds Using A Fourier Transform (FT) Sized Minicomputer
Author(s): Sterling Tomellini; Graham Smith; Hugh Woodruff; David Saperstein; James Stevenson; Paul Seelig
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Paper Abstract

There are now several commercially available computer routines for identifying unknowns by a spectral search and match procedure. These routines work well if the match is perfect, however they can be frustrating when the data base does not contain the unknown as one of its entries. An alternative method for identifying an unknown is to establish the IR active funtionalities that are presnt. This can be done by a classification-matching method or by an interpretation method that tries to mimic how the chemist/spectroscopist thinks. The latter has been discussed in several papers and forms the starting point for our studies.

Paper Details

Date Published: 29 October 1981
PDF: 1 pages
Proc. SPIE 0289, 1981 Intl Conf on Fourier Transform Infrared Spectroscopy, (29 October 1981); doi: 10.1117/12.932183
Show Author Affiliations
Sterling Tomellini, Merck, Sharp and Dohme Research Laboratories (United States)
Graham Smith, Merck, Sharp and Dohme Research Laboratories (United States)
Hugh Woodruff, Merck, Sharp and Dohme Research Laboratories (United States)
David Saperstein, Merck, Sharp and Dohme Research Laboratories (United States)
James Stevenson, Merck, Sharp and Dohme Research Laboratories (United States)
Paul Seelig, Merck, Sharp and Dohme Research Laboratories (United States)


Published in SPIE Proceedings Vol. 0289:
1981 Intl Conf on Fourier Transform Infrared Spectroscopy
Hajime Sakai, Editor(s)

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