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426. PAIRS: Program for the Analysis of Infrared Spectra
by H. B. Woodruff and G. M. Smith, Merck Sharp and
Dohme Research Laboratories, Rahway, New Jersey 07065
The basic purpose for the PAIRS system is to permit a
computer to analyze infrared spectra in a manner which
closely parallels that which would be used by a
spectroscopist.
To achieve this, it was necessary to develop two
separate systems which work closely together. One
system is concerned with codifying the type of
knowledge which a spectroscopist accumulates and
organizing it into a form which makes it readily usable
for the second system which actually accomplishes the
identification of the infrared spectrum.
The authors have developed a sensible and readily
usable system which is open-ended, in that the basic
rules can be added to and modified by the chemist as
new information becomes available.
The system is entirely in FORTRAN but is really only
workable on IBM equipment. This extreme equipment
dependence is due to the codifying scheme which, of
necessity, must be used in such systems. This is not
to say that the ideas embodied in this system are not
readily transportable. We merely wish to warn everyone
that changing this system from one computer to another
will amount to something more than a formal conversion.
FORTRAN IV (IBM)
Lines of Code: 21,000
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