Heuristic Search for 2D NMR Alignment to Support Metabolite Identification View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

2007

AUTHORS

Geun-Cheol Lee , Jeff de Ropp , Mark R. Viant , David L. Woodruff , Ping Yu

ABSTRACT

For the problem of aligning two-dimensional NMR spectra of biological samples to determine if metabolite standards in a database can be excluded as possible constituents, we develop heuristic search algorithms that offer tremendous time savings when compared to manual methods. Xi et al [15] consider this problem and use statistical methods to reduce the search space and enumerate it. In this paper we consider the case when the statistical model is not available due to lack of data. We describe a simulated annealing algorithm and an algorithm that hybridizes simulated annealing with a shift neighborhood and a variant of reactive tabu search with a large neighborhood. Computational experiments based on data from physical experiments demonstrates that the hybrid is more effective than its constituents for runs with limited CPU time but that simulated annealing and the hybrid are roughly equal for longer runs. More... »

PAGES

447-458

References to SciGraph publications

Book

TITLE

Combinatorics, Algorithms, Probabilistic and Experimental Methodologies

ISBN

978-3-540-74449-8
978-3-540-74450-4

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-3-540-74450-4_40

DOI

http://dx.doi.org/10.1007/978-3-540-74450-4_40

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1030250216


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151 schema:name Konkuk University; 1 Hwayang-dong; Gwangjin-Gu; Seoul, Korea
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153 https://www.grid.ac/institutes/grid.6572.6 schema:alternateName University of Birmingham
154 schema:name The University of Birmingham, Birmingham, UK
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