Artificial intelligence used for the interpretation of combined spectral data. 3. Automated generation of interpretation rules for infrared spectral data

Expert systems for structure elucidation of organic molecules by spectral methods

“…The knowledge base of the system is formed on the basis of SSC known from the literature and is supplemented using the rule interpretation generator, 45 as well as due to input of expert's knowledge. To perform automated rule generation, a library of IR spectra of organic compounds belonging to the CHO class is used.…”

“…The presence of the rule generator 45 is an advantage of the EXPEC system. Automated rule generation involves four steps:…”

Expert Systems

“…Applications of expert systems to analytical chemistry include diagnosing the cause of chemical problems from a list of symptoms, interpreting spectroscopic data to determine a possible chemical structure, planning an analysis scheme, and teaching operators and technicians how to use equipment correctly. Specific examples include structural interpretation using NMR (7), mass (S), and IR (9,10) spectro-scopies as well as method development in chromatography (11,12). One of the best understood rulebased expert systems is the program for the interpretation of IR spectra (PAIRS) by Woodruff and Smith (13).…”

ESSESA: an expert system for elucidation of structures from spectra. 1. Knowledge base of infrared spectra and analysis and interpretation programs

“…F(-CHO) = f(Wf f{W2) f{W3) f(WA) f(W5) f(W2 = W3) (11) /W) = 1-H7, C w, W, c (1720-1740 cm'1, strong, sharp) (12) /m = \,W2CW,W2C (2700-2900 cm'1, M-W, sharp) (13) AW3) = 1, W3 C IF, W3 C (2700-2900 cm'1, M-W, sharp) (14) f(WA) = 1, WA C W, WA C (780-975 cm'1, S-M, sharp) (15) AW,) = 1, W5 C W, fV¡ C (1325-1440 cm'1, S-M, sharp) (16)…”