Improving the efficiency of branch-and-bound complete-search NMR assignment using the symmetry of molecules and spectra
- Ecole Polytechnique Féderale de Lausanne (EPFL), CH1-1015 Lausanne (Switzerland)
- Chemistry Department, Universidad del Valle, AA 25360 Cali, Valle (Colombia)
- MindLab Research Group, Universidad Nacional de Colombia, Bogotá D.C. (Colombia)
- DARMN Research Group, Universidad del Valle, Cali, Valle (Colombia)
Nuclear magnetic resonance (NMR) assignment of small molecules is presented as a typical example of a combinatorial optimization problem in chemical physics. Three strategies that help improve the efficiency of solution search by the branch and bound method are presented: 1. reduction of the size of the solution space by resort to a condensed structure formula, wherein symmetric nuclei are grouped together; 2. partitioning of the solution space based on symmetry, that becomes the basis for an efficient branching procedure; and 3. a criterion of selection of input restrictions that leads to increased gaps between branches and thus faster pruning of non-viable solutions. Although the examples chosen to illustrate this work focus on small-molecule NMR assignment, the results are generic and might help solving other combinatorial optimization problems.
- OSTI ID:
- 22416135
- Journal Information:
- Journal of Chemical Physics, Vol. 142, Issue 7; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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