Interpretation of IR spectra using complete sets of structure fragment compositions and an IR search system. 3. Analysis of large fragments

Piottukh-Peletskii, V. N.; Derendyaev, B. G.; Bogdanova, T. F.

doi:10.1007/bf02762661

Cited by 4 publications

(2 citation statements)

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“…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.…”

Section: Introductionmentioning

confidence: 99%

“…Therefore, the above-mentioned methods of inferring structural information from spectral data are continuously developed. These methods concern spectra processing − as well as spectra interpretation. − ,,,− 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.…”

Section: Introductionmentioning

confidence: 99%

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

Dębska

Guzowska-Świder

Cabrol‐Bass

2000

J. Chem. Inf. Comput. Sci.

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This paper presents a new methodology of chemical substructure recognition by interpretation of an infrared spectrum. The approach in spectrum interpretation is based on the determination of functional groups, which may be present or absent in compounds whose structure is unknown. The process of searching for spectrum-substructure correlation is realized by application of a statistical algorithm. In this method, correlations are generalized and condensed into a set of interpretation rules which are applied to the interpretation of an unknown compound's spectrum in order to predict whether the respective substructures are present or absent in the unknown molecule.

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