|
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 |