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Identification and substructure analysis of oligosaccharide chains derived from glycoproteins by computer retrieval of high‐resolution 1 H‐NMR spectra
Author(s) -
Bot D. S. M.,
Cleij P.,
Van 'T Klooster H. A.,
Van Halbeek H.,
Veldink G. A.,
Vliegenthart J. F. G.
Publication year - 1988
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.1180020104
Subject(s) - similarity (geometry) , reproducibility , substructure , chemistry , nmr spectra database , matching (statistics) , fingerprint (computing) , resolution (logic) , proton nmr , analytical chemistry (journal) , spectral line , pattern recognition (psychology) , chromatography , mathematics , artificial intelligence , computer science , physics , statistics , stereochemistry , engineering , astronomy , structural engineering , image (mathematics)
Based on a statistical model of the reproducibility of NMR spectral features, a system for computer retrieval of high‐resolution 1 H‐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 ‘ 1 H‐NMR reproducibility‐based retrieval’ (‘1HRR’) system offers good perspectives for both identification and substructure analysis.