'''Computer-assisted structure elucidation''' (or '''CASE''') is the technique of using [[software]] to generate all possible [[molecular structure]]s that are consistent with a particular set of [[Spectroscopy|spectroscopic data.]]
The subject has been often reviewed.<ref>{{cite journal|last=Jaspars|first=Marcel|title=Computer assisted structure elucidation of natural products using two-dimensional NMR spectroscopy|journal=Natural Product Reports|date=1 January 1999|volume=16|issue=2|pages=241–248|doi=10.1039/A804433C}}</ref><ref>{{cite journal |last1=Elyashberg |first1=Mikhail |last2=Argyropoulos |first2=Dimitris |title=Computer Assisted Structure Elucidation (CASE): Current and future perspectives |journal=Magnetic Resonance in Chemistry |date=July 2021 |volume=59 |issue=7 |pages=669-690669–690 |doi=10.1002/mrc.5115|s2cid=226987735 |doi-access=free }}</ref> Available CASE software include LSD,<ref>{{cite journal |last1=Nuzillard |first1=Jean-Marc |last2=Massiot |first2=Georges |title=Logic for structure determination |journal=Tetrahedron |dateyear=1991 |volume=47 |issue=22 |pages=3655–3664 |doi=10.1016/S0040-4020(01)80878-4}}</ref><ref>{{cite journal |last1=Nuzillard |first1=Jean-Marc |last2=Plainchont |first2=Bertrand |title=Tutorial for the structure elucidation of small molecules by means of the LSD software |journal=Magnetic Resonance in Chemistry |date=June 2018 |volume=56 |issue=6 |pages=458-468458–468 |doi=10.1002/mrc.4612|pmid=28543725 |s2cid=31073776 |url=https://hal.univ-reims.fr/hal-01904950/file/postprint_full.pdf }}</ref> SENECA,<ref>{{cite journal |last1=Steinbeck |first1=Christoph |title=SENECA: A platform-independent, distributed, and parallel system for computer-assisted structure elucidation in organic chemistry |journal=Journal of Chemical Information and Computer ScienceSciences |date=Nov-DecNov–Dec 2001 |volume=41 |issue=6 |pages=1500-15071500–1507 |doi=10.1021/ci000407n|pmid=11749575 |doi-access=free }}</ref> COCON,<ref>{{cite journal |last1=Lindel |first1=Thomas |last2=Junker |first2=Jochen |last3=Köck |first3=Matthias |title=2D-NMR-Guided Constitutional Analysis of Organic Compounds Employing the Computer Program COCON |journal=European Journal of Organic Chemistry |dateyear=1999 |volume=1999 |issue=3 |pages=573–577|doi=10.1002/(SICI)1099-0690(199903)1999:3<573::AID-577EJOC573>3.0.CO;2-N }}</ref><ref>{{cite journal |last1=Köck |first1=Matthias |last2=Lindel |first2=Thomas |last3=Junker |first3=Jochen |title=Incorporation of <sup>4</sup>''J''-HMBC and NOE Data into Computer-Assisted Structure Elucidation with WEBCOCON |journal=Molecules |date=Aug 2021 |volume=26 |issue=16 |page=4846 | pmid=34443433| doi=10.3390/molecules26164846| pmc=8398166 |doi-access=free }}</ref> CMC-se,<ref>{{cite journal |last1=Kessler |first1=Pavel |last2=Godejohann |first2=Markus |title=Identification of tentative marker in Corvina and Primitivo wines with CMC-se |journal=Magnetic Resonance in Chemistry |date=June 2018 |volume=56 |issue=6 |pages=480-492480–492 |doi=10.1002/mrc.4712|pmid=29330878 |s2cid=1725448 }}</ref> and Structure Elucidator.<ref>{{cite journal |last1=Elyashberg |first1=Mikhail |last2=Williams |first2=Antony |title=ACD/Structure Elucidator: 20 Years in the History of Development |journal=Molecules |date=Nov 2021 |volume=26 |issue=21 |page=6623 |doi=10.3390/molecules26216623|pmid=34771032 |pmc=8588187 |doi-access=free }}</ref>
