Common substructures in groups of compounds exhibiting similar mass spectra

Scsibrany, H.; Вармуза, Курт

doi:10.1007/bf00322716

Cited by 17 publications

(6 citation statements)

References 3 publications

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“…Furthermore, searches for the MCS of many structures are computationally very demanding. Therefore, the common structural properties of a set of structures are described by a set of characteristic substructures, each of them being the MCS of a pair of structures. − Such a set of characteristic substructures is obtained as follows: In the first step for each of the n ( n − 1)/2 pairs of structures, the MCS is determined. In the second step for each MCS i found in step 1, the number of occurrences, n i (frequency), in the n structures is counted by applying substructure searches.…”

Section: Methodsmentioning

confidence: 99%

“…An early work reports an application in mass spectrometry , Furthermore, hitlists obtained by a spectral similarity search with 13 C NMR spectra have been analyzed by a MCS algorithm that also included the prediction of 13 C NMR signals; it was demonstrated that the obtained MCSs often explain main structural features of the tested unknowns. A similar approach is used in the present paper.…”

Section: Introductionmentioning

confidence: 99%

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Maximum Common Substructures of Organic Compounds Exhibiting Similar Infrared Spectra

Вармуза

Penchev

Scsibrany

1998

J. Chem. Inf. Comput. Sci.

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Information about the unknown chemical structure of an organic compound can be obtained by comparing the infrared spectrum with the spectra of a spectral library. The resulting hitlist contains compounds exhibiting the most similar spectra. A method based on the maximum common substructure concept has been developed for an automatic extraction of common structural features from the hitlist structures. A set of substructures is derived that are characteristic for the query structure. Results can be used as structural restrictions in isomer generation.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Maximum Common Substructures of Organic Compounds Exhibiting Similar Infrared Spectra

Вармуза

Penchev

Scsibrany

1998

J. Chem. Inf. Comput. Sci.

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“…1 The used measure for similarity of two IR spectra is based on the correlation coefficient of absorbances and is equal to hit quality index HQI 4 w x used in Ref. 3 .…”

Section: Methodsmentioning

confidence: 99%

Large and frequently occurring substructures in organic compounds obtained by library search of infrared spectra

Вармуза¹,

Penchev²,

Scsibrany³

1999

Vibrational Spectroscopy

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Comparing the infrared spectrum of a compound whose chemical structure is unknown with the spectra of a library is a routinely used method to obtain information about the unknown structure. The resulting hitlist contains compounds exhibiting the most similar spectra. If the unknown is not contained in the library, a method based on the maximum common substructure concept can be applied to extract common structural features from the hitlist structures. The result is a set of substructures that are characteristic for the query structure. This approach has been applied to infrared spectra from a series of model compounds and has been compared with information obtained from mass spectra by the same procedure. A complementary chemometric method for evaluating spectral hitlists is principal component analysis of spectral and structural data. q

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“…Characteristic structural properties of a set with n structures can be described by a set of appropriate substructures; in the applied approach each of them is the MCS of a pair of the given molecular structures (Scsibrany and Varmuza 1992;Varmuza et al, 1998Varmuza et al, , 1999. The applied method to generate a set with characteristic substructures has been described previously (Varmuza et al, 1998) and is only briefly summarized here.…”

Section: Characteristic Substructuresmentioning

confidence: 99%

Characteristic substructures in sets of organic compounds with similar infrared spectra

Penchev

Вармуза

2001

Computers & Chemistry

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A method based on the determination of maximum common substructures is applied for the generation of substructures which are characteristic for a given set of molecular structures. The molecular structures are from hitlists obtained by spectral library searches; the hitlists contain those reference compounds, which have infrared spectra most similar to that from the query compound. The influences of various parameters of this method are investigated with the aim to improve the relevance of the obtained substructures for the structure of the query compound.

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Common substructures in groups of compounds exhibiting similar mass spectra

Cited by 17 publications

References 3 publications

Maximum Common Substructures of Organic Compounds Exhibiting Similar Infrared Spectra

Maximum Common Substructures of Organic Compounds Exhibiting Similar Infrared Spectra

Large and frequently occurring substructures in organic compounds obtained by library search of infrared spectra

Characteristic substructures in sets of organic compounds with similar infrared spectra

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