Computer-assisted structure elucidation
Computer-assisted structure elucidation (or CASE) is the technique of using software to generate all possible molecular structures that are consistent with a particular set of spectroscopic data. The subject has been often reviewed [1] [2] . Available CASE software include LSD [3] , SENECA [4] , COCON [5] , CMC-se [6] .
See also
References
- ^ Jaspars, Marcel (1 January 1999). "Computer assisted structure elucidation of natural products using two-dimensional NMR spectroscopy†". Natural Product Reports. 16 (2): 241–248. doi:10.1039/A804433C.
- ^ Elyashberg, Mikhail; Argyropoulos, Dimitris (July 2021). "Computer Assisted Structure Elucidation (CASE): Current and future perspectives". Magnetic Resonance in Chemistry. 59 (7): 669–690. doi:10.1002/mrc.5115.
- ^ Nuzillard, Jean-Marc; Plainchont, Bertrand (June 2018). "Tutorial for the structure elucidation of small molecules by means of the LSD software". Magnetic Resonance in Chemistry. 56 (6): 458–468. doi:10.1002/mrc.4612.
- ^ Steinbeck, Christoph (Nov–Dec 2001). "SENECA: A platform-independent, distributed, and parallel system for computer-assisted structure elucidation in organic chemistry". Journal of Chemical Information and Computer Science. 41 (6): 1500–1507. doi:10.1021/ci000407n.
{{cite journal}}: CS1 maint: date format (link) - ^ Lindel, Thomas; Junker, Jochen; Köck, Matthias (1999). "2D-NMR-Guided Constitutional Analysis of Organic Compounds Employing the Computer Program COCON". European Journal of Organic Chemistry: 573–577.
- ^ Kessler, Pavel; Godejohann, Markus (June 2018). "Identification of tentative marker in Corvina and Primitivo wines with CMC-se". Magnetic Resonance in Chemistry. 56 (6): 480–492. doi:10.1002/mrc.4712.