Expert system for the interpretation of infrared spectra

Abstract

An expert system for the interpretation of infrared spectra EXPIRS was created. The main features of EXPIRS are: hierarchical organization of the characteristic groups, realized by frames; registration of the multiple use of spectral bands; taking into account the solvent absorption and the chemical inconsistencies; documenting the interpretation course and providing explanations on request. The ten most important heuristics used by an expert for interpretation of infrared spectra were formulated and some of them were tested with EXPIRS.

Expert systems for structure elucidation of organic molecules by spectral methods

“…The approach described serves as the basis for the SGA block in several generations of the RASTR system 34 ± 36 and is used in the X-PERT, 29 CHEMICS, 37 EXPIRS 38,39 and other systems. This makes it possible to select successively possible fragments for producing logically consistent sets appropriate for further structure generation.…”

Expert Systems and Analytical Chemistry: Recent Progress in the ACexpert Project

“…Presently, DENDRAL is one of the most widely used expert systems that has helped in thousands of chemical structure analyses. 1 In fact, structure elucidation and data interpretation have been very active research areas in which application of expert system technology covers various spectral and chromatographic methods or a combina- [7][8][9][10][11][12][13]27 IR, [14][15][16][17][18]28 NMR, [19][20][21][22][23] UV, 24 Raman, 25 X-ray, 26 GC-MS, 29,30 MS-MS, 32 chromatography [33][34][35] DENDRAL, 9,10,27 MYCIN, 13 Meta-DENDRAL, 11,12 HIPS, 21 MAXMASS, 7,8 EXPIRS, 28 PEPTO, 23 AUTARG, 29 ESSESA, 20 PAIRS, 15,18 ESESOC, 31 RASTR, 24 Cathie 35 computer assisted syntheses synthesis, retrosynthesis, starting material selection [36][37][38][39] LHASA, [40][41][42] SYNLIB, 43 SYN-GEN,…”

Automatic materials characterization from infrared spectra using convolutional neural networks

“…The effects of these limitations are directly reflected in the performance of these systems. Given these historical limitations of neural networks, library-search [12][13][14][15][16][17] methods and expert [18][19][20][21][22][23] systems have evolved as the most common spectral interpretation of frameworks, and they remain dominant in the modus operando of available IR data analysis software to date.…”