?IR-Spectroscopy? ? computer-program for the interpretation of infrared spectra

Abstract

A computer-program "IR-Spectroscopy" for the interpretation of infrared spectra of organic compounds is described. It contains the following basic items for preprocessing and execution of the computer based interpretation process: handling of the rule-base CorTab, routines for automatic rule generation and interpretation modules on the basis of the programming languages PROLOG and C.

Automatic Generation of Knowledge Base from Infrared Spectral Database for Substructure Recognition

“…The above-defined example base is a source of hidden knowledge, whose acquisition can be realized through various methods, e.g., statistic method, 21,24,56 pattern recognition method, 32,33 or neural networks. [34][35][36][37][38][39][40][41][42] Algorithm of Knowledge Acquisition from an Example Base.…”

“…These methods concern spectra processing [47][48][49] as well as spectra interpretation. [18][19][20]24,25,[50][51][52][53][54][55] In contrast to earlier approaches based on preestablished correlation tables which lead to binary answers, recent methods focus on the degree of confidence of the answers they produce.…”

Fuzzy Definition of Molecular Fragments in Chemical Structures

“…Several computer programs have been written in order to mimic the human process of interpreting molecular spectra of an unknown compound. To recognize the structure of a given compound, these programs [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22] use correlation tables, i.e., lists of structural fragments (i.e., functional groups, molecular fragments) together with their spectral characteristics. Usually, these characteristics are taken from literature, [8][9][10][11][12][13][14][15][16][17] but they can also be generated from a computer library of molecular spectra.…”

“…Usually, these characteristics are taken from literature, [8][9][10][11][12][13][14][15][16][17] but they can also be generated from a computer library of molecular spectra. [18][19][20][21][22] A number of programs have been developed for recognition of the presence or absence of substructures in chemical molecules without extracting the information about spectrumstructure correlations, e.g., as interpretation rules. These programs mainly apply neural network methods.…”

“…The origin of chemical information is the chemical compound, and the notion of their structure is fundamental in most application fields: − structure−activity relationships, reaction indexing, reaction synthesis, molecular modeling, substructure search, structure elucidation, etc. A number of computers programs were described to support the structure elucidation process. − A possible approach to spectra interpretation can be based on determination of functional groups, which may be present in an unknown compound. Several computer programs have been written in order to mimic the human process of interpreting molecular spectra of an unknown compound.…”