Hugh B. Woodruff

Computer-assisted interpretation of infrared spectra

Abstract Pattern recognition and artificial intelligence programming techniques for the interpretation of infrared spectra are compared in an effort to determine the best technique for assisting the solution of actual structural elucidation problems. For several reasons, artificial intelligence is the method of choice. When information pertaining to a large number of classes is required, an excessively large training set would be needed with pattern recognition procedures. If the program makes a mistake, it must be alterable so that a similar error will not occur again. Artificial intelligence programs are amenable to this correction procedure.

Automatic Tracing and Presentation of Interpretation Rules Used by PAIRS: Program for the Analysis of IR Spectra

PAIRS (Program for the Analysis of Infrared Spectra) has been modified to allow the user automatically to trace and understand the interpretation decision making process. The added capability of the interpreter greatly increases its usefulness as a research tool. The generation and testing of new interpretation rules is also easier with the use of the improved interpreter. A description of the program, including changes, and an example of the added capabilities are presented.