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][4] SENECA,^[5] COCON,^[6][7] CMC-se,^[8] and Structure Elucidator.^[9]

See also

• Computational chemistry
• Nuclear magnetic resonance spectroscopy

References

1. 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.
2. 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. S2CID 226987735.
3. Nuzillard, Jean-Marc; Massiot, Georges (1991). "Logic for structure determination". Tetrahedron. 47 (22): 3655–3664. doi:10.1016/S0040-4020(01)80878-4.
4. Nuzillard, Jean-Marc; Plainchont, Bertrand (June 2018). "Tutorial for the structure elucidation of small molecules by means of the LSD software" (PDF). Magnetic Resonance in Chemistry. 56 (6): 458–468. doi:10.1002/mrc.4612. PMID 28543725. S2CID 31073776.
5. 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 Sciences. 41 (6): 1500–1507. doi:10.1021/ci000407n. PMID 11749575.
6. 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. 1999 (3): 573–577. doi:10.1002/(SICI)1099-0690(199903)1999:3<573::AID-EJOC573>3.0.CO;2-N.
7. Köck, Matthias; Lindel, Thomas; Junker, Jochen (Aug 2021). "Incorporation of ⁴J-HMBC and NOE Data into Computer-Assisted Structure Elucidation with WEBCOCON". Molecules. 26 (16): 4846. doi:10.3390/molecules26164846. PMC 8398166. PMID 34443433.
8. 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. PMID 29330878. S2CID 1725448.
9. Elyashberg, Mikhail; Williams, Antony (Nov 2021). "ACD/Structure Elucidator: 20 Years in the History of Development". Molecules. 26 (21): 6623. doi:10.3390/molecules26216623. PMC 8588187. PMID 34771032.