Identification and substructure analysis of oligosaccharide chains derived from glycoproteins by computer retrieval of high‐resolution1H‐NMR spectra
作者:
D. S. M. Bot,
P. Cleij,
H. A. Van 'T Klooster,
H. Van Halbeek,
G. A. Veldink,
J. F. G. Vliegenthart,
期刊:
Journal of Chemometrics
(WILEY Available online 1988)
卷期:
Volume 2,
issue 1
页码: 11-27
ISSN:0886-9383
年代: 1988
DOI:10.1002/cem.1180020104
出版商: John Wiley&Sons, Ltd.
关键词: Oligosaccharides;Glycoproteins;Identification;Substructure analysis;High‐resolution;1H‐NMR spectra;Computer retrieval;Reproducibility;Chemical shifts;Similarity index
数据来源: WILEY
摘要:
AbstractBased on a statistical model of the reproducibility of NMR spectral features, a system for computer retrieval of high‐resolution1H‐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 su
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