The methodology of knowledge acquisition from the collection of IR and UV spectra

̨ebska, B. D; Guzowska-Świder, B.

doi:10.1007/s002160050871

Cited by 3 publications

(7 citation statements)

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“…The algorithm for generating the spectrum-structure correlations, the examples of created correlations, and the methodology of their transformation into a rule knowledge base are presented in one of our recent papers. 22…”

Section: Substructure Recognitionmentioning

confidence: 99%

“…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.…”

Section: Introductionmentioning

confidence: 99%

“…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.…”

Section: Introductionmentioning

confidence: 99%

“…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.…”

Section: Introductionmentioning

confidence: 99%

“…To recognize the structure of a given compound, these programs 8-22 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, − but they can also be generated from a computer library of molecular spectra. − …”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Fuzzy Definition of Molecular Fragments in Chemical Structures

and

Guzowska-Świder

2000

J. Chem. Inf. Comput. Sci.

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This paper presents a methodology for seeking the relationships between chemical substructures (molecular fragments) and spectral parameters using a computer collection data of molecular spectra. To establish the spectrum-structure correlations, the program has to search the chemical structure base in order to find compounds containing a given molecular fragment in the molecule. There exists no sole definition of a substructure, as it always depends on the type of problem dealt with. In the problem of structural identification, fuzzy definitions of substructures are applied, and their forms are imposed by the spectral methods used.

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Section: Substructure Recognitionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Fuzzy Definition of Molecular Fragments in Chemical Structures

and

Guzowska-Świder

2000

J. Chem. Inf. Comput. Sci.

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SCANKEE—computer system for interpretation of infrared spectra

Dębska¹,

Guzowska-Świder²

1999

Journal of Molecular Structure

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Analytical Chemistry in Poland

Hulanicki¹,

Witkicewicz²

2000

Analytical Letters

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The paper presents the main achievements of analytical chemistry in Poland on the basis of papers published mainly in the last decade. The selection is somewhat arbitrary but should show the most important directions of research. The citations generally refer to papers published in regular journals.The following topics were discussed: general aspects, chemical methods and reagents, spectrophotometry, speciation studies, atomic spectrometry, electrochemical methods, chemo-and biosensors, chromatography and related techniques.Short reviews on the history and present status of analytical chemistry have been published elsewhere 1 ' 2 and this review is intended to present the more detailed overview of the recent fields of interest, based on some selected 1203 1204 HULANICKI AND WITKIEWICZ publications from the nineties. Such selection is obviously to some extent arbitrary and this is mainly based on information sent by colleagues from various centres. It seemed, however, necessary to indicate where appropriate, the roots and earlier achievements. General aspectsGeneral methodical studies were connected with the criteria of homogeneity of chemical composition of standard substances 3 ' 4 which were later formulated by Malissa 5 and Danzer 6 . The linear regression model has been proposed for the study of homogeneity of solids 7 . As reference substances were proposed large, particularly pure, crystals 8 . Recently standards for electron spin resonance have been developed 9 " 11 . The concept of generalised matrix effects was proposed and developed 12 . A particular case was connected with the interferences in flame emission spectrometry 13 . The problem of interferences in various atomic spectrometric techniques was discussed in detail in a series of papers proposing a new method of interference elimination by standard addition and successive dilutions 14 " 17 . The generalised standard addition method and calibration procedures were proposed for a two-component potentiometric titration 18 . The same author also developed chemometric procedures for other systems 19 " 22 .The computer methodology was suggested for the study of analytical processes of high complexity. This was possible on the basis of a generalised electron balance for redox systems 23 ' 25 principally in thermodynamic systems, but also the procedure for kinetic systems has been proposed 26 . The method of potentiometric titration in acid-base systems in concentrated solutions made possible evaluation of equilibrium constants and species concentrations 27 ' 28 . A new criterion of reliability of thermodynamic data of analytical utility has been proposed on the basis of linear dependence of logarithm of the constant, activity coefficient and relative error 29 ' 30 . Modelling and optimisation of non-linear calibration procedures were also proposed 31 * 32 . Downloaded by [The University of British Columbia] at 23:51 18 November 2014 ANALYTICAL CHEMISTRY IN POLAND 1205Aspects of standard reference materials and interlaboratory comparisons were discussed i...

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The methodology of knowledge acquisition from the collection of IR and UV spectra

Cited by 3 publications

References 0 publications

Fuzzy Definition of Molecular Fragments in Chemical Structures

Fuzzy Definition of Molecular Fragments in Chemical Structures

SCANKEE—computer system for interpretation of infrared spectra

Analytical Chemistry in Poland

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