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2011 International Conference on Digital Image Computing: Techniques and Applications
A Rapid Procedure for Spectral Similarity Matching of Heteronuclear Single Quantum Coherence Spectra
Noosa, Queensland Australia
December 06-December 08
ISBN: 978-0-7695-4588-2
A new peak-based quantitative spectra matching method using affinity matrix spectral analysis is proposed. An affinity matrix is generated to describe similarity between 2D HSQC peaks given their spatial location. Application of the approach gives best matched peaks of two different spectra with the same or different number of peaks. Results were validated against a previously published method. The new algorithm was found to be an order of magnitude faster in finding matched peaks, in comparison to our previously reported technique. This speed-up allows large number of peaks to be matched quickly, meaning that structures of high complexity can be compared across large structure databases. Matching examples are provided for 15N HSQC spectra of protein samples, which we use to establish performance.
Index Terms:
spectral matching, HSQC, spectral analysis, affinity matrix
Citation:
Zhengyi Yang, Viktor Vegh, David C. Reutens, Gregory K. Pierens, "A Rapid Procedure for Spectral Similarity Matching of Heteronuclear Single Quantum Coherence Spectra," dicta, pp.302-307, 2011 International Conference on Digital Image Computing: Techniques and Applications, 2011
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