Effective Protocol for Database Similarity Searching of Heteronuclear Single Quantum Coherence Spectra

Pierens, G. K., Mobli, M. and Vegh, V. (2009) Effective Protocol for Database Similarity Searching of Heteronuclear Single Quantum Coherence Spectra. Analytical Chemistry, 81 22: 9329-9335. doi:10.1021/ac901616t


Author Pierens, G. K.
Mobli, M.
Vegh, V.
Title Effective Protocol for Database Similarity Searching of Heteronuclear Single Quantum Coherence Spectra
Journal name Analytical Chemistry   Check publisher's open access policy
ISSN 0003-2700
1520-6882
Publication date 2009-11-01
Sub-type Article (original research)
DOI 10.1021/ac901616t
Volume 81
Issue 22
Start page 9329
End page 9335
Total pages 5
Editor Royce W. Murray
Place of publication Chapel Hill, North Carolina, U.S.
Publisher University of North Carolina
Collection year 2010
Language eng
Subject C1
030606 Structural Chemistry and Spectroscopy
030503 Organic Chemical Synthesis
030505 Physical Organic Chemistry
Abstract The nuclear magnetic resonance (NMR) chemical shift exquisitely describes the chemical environment of the atoms in a molecule. Here we describe methods that utilize this information as an experimental probe to match 2D NMR heteronuclear single quantum coherence (HSQC) spectra of pure, unknown compounds to a database of known compounds. We implemented and compared two different approaches for similarity searching of HSQC spectra. According to our findings, our new discrete self-adaptive differential evolution method performs better than the previously published shifted grid, multiple resolution approach. The new method is provided in detail and comparisons have been performed for a set of HSQC spectra. The similarity comparison involves a peak-to-peak matching of different spectra, followed by a selection criterion and ranking to establish a level of match.
Keyword Acid derivatives
Inhibitor
NMR
Q-Index Code C1
Q-Index Status Confirmed Code

 
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Created: Sun, 29 Nov 2009, 10:06:35 EST