Computer-assisted structure elucidation: Difference between revisions

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'''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=NuzillardElyashberg |first1=Jean-MarcMikhail |last2=PlainchontArgyropoulos |first2=BertrandDimitris |title=TutorialComputer forAssisted theStructure structureElucidation elucidation(CASE): of small molecules by means ofCurrent theand LSDfuture softwareperspectives |journal=Magnetic Resonance in Chemistry |date=JuneJuly 20182021 |volume=5659 |issue=67 |pages=458669-468690 |doi=10.1002/mrc.46125115}}</ref>

. Available CASE software include LSD

<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=458-468 |doi=10.1002/mrc.4612}}</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 Science |date=Nov-Dec 2001 |volume=41 |issue=6 |pages=1500-1507 |doi=10.1021/ci000407n}}</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 |date=1999 |pages=573-577}}</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=480-492 |doi=10.1002/mrc.4712}}</ref>

.

==See also==