Computer-assisted structure elucidation explained

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

Notes and References

1. Jaspars. Marcel. Computer assisted structure elucidation of natural products using two-dimensional NMR spectroscopy. Natural Product Reports. 1 January 1999. 16. 2. 241–248. 10.1039/A804433C.
2. Elyashberg . Mikhail . Argyropoulos . Dimitris . Computer Assisted Structure Elucidation (CASE): Current and future perspectives . Magnetic Resonance in Chemistry . July 2021 . 59 . 7 . 669–690 . 10.1002/mrc.5115. 226987735 .
3. Nuzillard . Jean-Marc . Massiot . Georges . Logic for structure determination . Tetrahedron . 1991 . 47 . 22 . 3655–3664 . 10.1016/S0040-4020(01)80878-4.
4. Nuzillard . Jean-Marc . Plainchont . Bertrand . Tutorial for the structure elucidation of small molecules by means of the LSD software . Magnetic Resonance in Chemistry . June 2018 . 56 . 6 . 458–468 . 10.1002/mrc.4612. 28543725 . 31073776 .
5. Steinbeck . Christoph . SENECA: A platform-independent, distributed, and parallel system for computer-assisted structure elucidation in organic chemistry . Journal of Chemical Information and Computer Sciences . Nov–Dec 2001 . 41 . 6 . 1500–1507 . 10.1021/ci000407n. 11749575 . free .
6. Lindel . Thomas . Junker . Jochen . Köck . Matthias . 2D-NMR-Guided Constitutional Analysis of Organic Compounds Employing the Computer Program COCON . European Journal of Organic Chemistry . 1999 . 1999 . 3 . 573–577. 10.1002/(SICI)1099-0690(199903)1999:3<573::AID-EJOC573>3.0.CO;2-N .
7. Köck . Matthias . Lindel . Thomas . Junker . Jochen . Incorporation of ⁴J-HMBC and NOE Data into Computer-Assisted Structure Elucidation with WEBCOCON . Molecules . Aug 2021 . 26 . 16 . 4846 . 34443433. 10.3390/molecules26164846. 8398166 . free .
8. Kessler . Pavel . Godejohann . Markus . Identification of tentative marker in Corvina and Primitivo wines with CMC-se . Magnetic Resonance in Chemistry . June 2018 . 56 . 6 . 480–492 . 10.1002/mrc.4712. 29330878 . 1725448 .
9. Elyashberg . Mikhail . Williams . Antony . ACD/Structure Elucidator: 20 Years in the History of Development . Molecules . Nov 2021 . 26 . 21 . 6623 . 10.3390/molecules26216623. 34771032 . 8588187 . free .