Computer-aided structure elucidation

Similarity search appears as an extremely useful tool for computer-aided structure elucidation as well as for molecular design. Here the similarity property principle is involved. This may be stated as ... 

Similarity search appears as an extremely useful tool for computer-aided structure elucidation as well as molecular design. 

Shinichi Sasaki and Kimito Funatsu, CHEMICS Computer-Aided Structure Elucidation, Kyoritsu Shuppan, Tokyo, 1994. 

Fuzzy Logic in Computer-Aided Structure Elucidation... 

Computer-aided structure elucidation (CASE) has been developed over a period of 30 years. Several major projects that were initiated and carried out during this time consist, in the main, of interdisciplinary efforts toward the automatic solution of problems arising from the everyday practice of chemists. The DARC system of Dubois et the Heuristic DENDRAL project developed at Stanford University, and the CHEMICS system of Sasaki et as well as the developments of... 

IV. A NOVEL STRATEGY FOR COMPUTER-AIDED STRUCTURE ELUCIDATION... 

FIGURE 6 Membership functions of different a-environments for multiplicity 2 and sp hybridization state. Reprinted from Analitica Chim. Acta, 298, I. P. Bangov, I. Laude, D. Cabrol-Bass, Combinatorial pmblems in the treatment of fuzzy C NMR spectra in the process of computer aided structure elucidation Estimation of the carbon atom hybridization and a-environ-ment states, pp. 33-52, (1994) with kind permission of Elsevier Science-NL, Sara Burgerhart-straat 25, 1055 KV Amsterdam, The Netherlands. 

Pretsch, E., Toth, G., Munk, M.E. and Badertscher, M. (2003) Computer-Aided Structure Elucidation. John Wiley Sons, New York. 

The purpose of the final section of this chapter is to review the practical applications of molecular enumeration and to give the reader interested in any of these applications pointers to relevant codes and techniques. In particular, the numbers of isomers for a specific molecular series are given, popular structure elucidation codes are reviewed, computed-aided structure elucidation successes are surveyed, and the connections between structure enumeration and combinatorial library design are established. The field of molecular design with inverse quantitative structure activity relationship is also reviewed. We conclude the chapter outlining future research directions. 

Pretsch E, T6th G, Munk ME, and Badertscher M (2002) Computer-Aided Structure Elucidation Spectra Interpretation and Structure Generation. Weinheim Wiley-VCH. 

Molecular structure elucidation. Computer-aided structure elucidation (CASE) uses algorithms that construct all mathematically possible structural formulas for a given molecular formula and optional structural restrictions (often obtained from a spectrum). This has to be performed efficiently and without redundance (i.e. no duplicates allowed). Virtual spectra can be calculated for generated structures and compared with the experimental spectrum to rank the generated structure candidates. The corresponding algorithms that we need for such a formula-based structure generation will be described. 

The previous sections dealt with many methods both for the interpretation and verification of LR MS. The results are still not sufficient for automated structure elucidation in many cases (although some successful examples will be described in Chapter 9), due in part to the lack of information available in a LR MS spectrum. Nevertheless, the methods introduced provide a framework for computer-aided structure elucidation, and they can serve as starting point for further research. 

See E. Pretsch. G. Toth. M. E. Monk, and M. Badertscher, Computer-Aided Structure Elucidation. Spectra Interpretation and Structure Generation, New York VCH-Wiley, 2003 B. C. Smith, Infrared Spectral Interpretation A Systematic Approach, Boca Raton. FL CRC Press. 1998. Chap. 9 W, 0. George and H. Willis. Computer Methods in UV, Visible and IR Spectroscopy, New York Springer-Verlag, 1990. 

There are two kinds of computer-aided structure elucidation methods logic-oriented and database-oriented approaches. The computer program systems adopted for either approach require a high quality spectral database. The authors have been constructing proton and carbon-13 NMR spectral databases applicable to the computer systems for both approaches for more than 10 years. ... 

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