A Computer-based Approach to Describe the 13C NMR Chemical Shifts of Alkanes by the Generalized Spectral Moments of Iterated Line Graphs.
Ernesto EstradaPublished in: Comput. Chem. (2000)
Keyphrases
- chemical compounds
- spectral decomposition
- computer systems
- computer programming
- nmr spectra
- protein structure
- bipartite graph
- laplacian matrix
- weighted graph
- graph representation
- directed graph
- moment invariants
- graph kernels
- graph theoretic
- clustering algorithm
- line segments
- spectral methods
- adjacency matrix
- graph construction
- spectral analysis
- hyperspectral images
- graph databases
- graph model
- graph mining
- graph structure
- computer technology
- graph matching