Computer-aided structural analysis of organic compounds by an artificial intelligence system

Dębska, B.; Duliban, J.; Guzowska-Świder, B.; Hippe, Zdzisław S.

doi:10.1016/s0003-2670(01)83203-7

Cited by 35 publications

(10 citation statements)

References 2 publications

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“…SEAC (Structure Elucidation Aided by Computer) uses infrared, 1 H NMR and ultraviolet data to infer the structure of an unknown molecule [Debska, 1981]. A system for the interpretation of infrared, 13 C NMR and mass spectral data, based on the idea of intersecting the interpretations of each of these techniques has been developed by Moldoveanu [1987].…”

Section: Ai Applications and Nmrmentioning

confidence: 99%

Artificial intelligence and molecular biology

1994

Choice Reviews Online

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Section: Ai Applications and Nmrmentioning

confidence: 99%

Artificial intelligence and molecular biology

1994

Choice Reviews Online

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“…This program has been elaborated by Hippe and D~bska and is described fully in reference [20]. In the program the following mathematical operations were performed: automatic verifying of raw digitized spectral data, con~rsion of data to proper units (in our case values of A i = log (To/Ti) were calculated from the transmittances), digital filtration and mathematical resolution of the overlappedbands into components.…”

Section: Computer Resolution Of Ir Spectramentioning

confidence: 99%

Infrared study of hydration and association of functional groups in a perfluorinated Nafion membrane. — Part 2

Ostrowska¹,

Narȩbska²

1984

Colloid & Polymer Sci

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Abstract:The state of sulfonic acid groups in a thoroughly dried and slightly hydrated Nation membrane has been analysed applying infrared spectroscopy. IR spectra in the vOH stretching vibration region were analysed in detail. A computer-curve resolution technique was used to determine band parameters of each OH band. The results of this analysis indicate a rather complex process of association of sulfonic groups in the Nation membrane. The association of these groups in the Nation membrane differs in several respects from that in the polystyrenesulfonic acid membrane which results from the differencies in membrane structures, both on molecular and supermolecular level.

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“…Some redundancies and disjoint structures have to be removed retrospectively. The development of two other systems, SEAC 14 and EX-SPEC, 15 which link spectrum interpretation and comparable structure assembly programs, followed in the 1980s.…”

Section: Introductionmentioning

confidence: 99%

Computer-Based Structure Determination: Then and Now

Munk

1998

J. Chem. Inf. Comput. Sci.

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A widely practiced approach to structure elucidation is based on the chemical and/or the spectral properties of the compound of unknown structure. As the power and sophistication of spectrometers improved, spectral data assumed a more central role. With increasing amounts of such data to process, it was natural to look to the computer to enhance productivity. This paper traces the development of computer-based tools for structure elucidation.

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Computer-aided structural analysis of organic compounds by an artificial intelligence system

Cited by 35 publications

References 2 publications

Artificial intelligence and molecular biology

Artificial intelligence and molecular biology

Infrared study of hydration and association of functional groups in a perfluorinated Nafion membrane. — Part 2

Computer-Based Structure Determination: Then and Now

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