Nuclear magnetic resonance computer programs

Hynes, M. J., EQNMR A computer program for the calculation of stability constants from nuclear magnetic resonance chemical shift data. J. Chem. Soc., Dalton Trans. 1993, 311-312. 

Kalchhauser, H. and Robien, W., CSearch — A Computer Program for Identification of Organic Compounds and Fully Automated Assignment of C-13 Nuclear Magnetic-Resonance Spectra, J. Chem. Inf. Comput. Sci., 25, 103, 1985. 

Kalchhauser H, Robien W. CSEARCH a computer program for identification of organic compounds and fully automated assignment of carbon-13 nuclear magnetic resonance spectra. J Chem Inf Comput Sci 1985 25 103-108. 

In addition to search systems, artiheial intelligence-based computer programs seek to determine the structure or substructure from spectral proliles. Some of these programs use data from different types of instruments (nuclear magnetic resonance, mtiss. and IR spectrometers, etc.) to determine structures. ... 

The following entry defines the commonly used stability constants (stepwise, overall, conditional, association, dissociation, and pK) and relates the values to a rigorous thermodynamic definition of equilibrium constants. In addition, the article briefly outlines experimental techniques (potentiometric titration, spectroscopic methods involving ultraviolet/visible, infrared, Raman, fluorescence. and nuclear magnetic resonance spectroscopy), together with the numerical methods and computer programs that can be used to derive stability constants from such experimental data. 

Various spectrometric methods have been utilised in organic chemistry. Among them, nuclear magnetic resonance (NMR) spectrometry is the most useful for structural interpretation in various situations. Additionally, various computer program systems for structural elucidation of organic compounds have been developed. 

---