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Additional info for Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation
Sample text
Different criteria are used during this process including maximum or minimum lexicographical codes with regard to the lower or upper triangle of the connectivity matrix or the whole matrix. For example, the following matrix Acan is canonical for structure A. The new canonicalized atom numbering is shown in the picture below: CH2 2 H2C C H2C CH2 5 1 1 2 3 1 0 2 1 2 2 0 0 Acan = 3 1 0 0 4 0 0 1 5 1 0 0 4 0 0 1 0 1 4 3 5 1 0 0 1 0 We will explain the mentioned criterion by constructing lexicographical codes for squared 5 Â 5 matrices A and Acan.
3. Constraints associated with both ring size and bond multiplicities. These constraints, and the ability to set minimum and maximum allowed values, make it possible to formulate general requirements for generated structures with consideration given to the DUS set and a priori information, such as the presence of multiple bonds in macro-atoms and rings, and the degree of unsaturation and so on. 4. Unlikely fragments. These fragments are those that are unlikely to be experienced in chemical structures and include, for instance, small cycles containing triple bonds or/and cumulated double bonds, certain strained fused structures with small cycles and fragments of the -O-O-O- type etc.
Both atomic combinations and functional groups are discrete units of structure. We will explain a formal logical model of structural unit analysis that is equally applicable to both NMR and IR spectra. The problem of structural unit spectral analysis can be formulated in symbolic logic language as follows. Assume that an experimental spectrum (NMR, IR or Raman) of an unknown compound is measured and the relationships 20 Chapter 1 between the features observed in the spectrum and the structural elements (for instance, correlation tables) are known.