ISSN:
0886-9383
Keywords:
Oligosaccharides
;
Glycoproteins
;
Identification
;
Substructure analysis
;
High-resolution
;
1H-NMR spectra
;
Computer retrieval
;
Reproducibility
;
Chemical shifts
;
Similarity index
;
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Based on a statistical model of the reproducibility of NMR spectral features, a system for computer retrieval of high-resolution 1H-NMR spectra of glycoprotein carbohydrates has been developed. For corresponding peaks in an unknown and a reference spectrum, a similarity index based on the reproducibility of the chemical shifts is calculated. In addition, a second similarity index, based on the probability distribution of the percentage of non-matching peaks, has been developed. From these two similarity indices, a combined similarity index using the recall-reliability function as the optimizing criterion has been derived.First results indicate that the ‘1H-NMR reproducibility-based retrieval’ (‘1HRR’) system offers good perspectives for both identification and substructure analysis.
Additional Material:
12 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/cem.1180020104
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