Hellau!
Structure elucidation of small molecules is the domain of NMR and mass spectrometry. Besides the analytical hardware which has advanced tremendously during the last years the real bottleneck is and will be software. It doesn’t matter how many 900 MHz NMRs with Cryoprobes you own; how many 12 Tesla FT-ICR-MS, UPLCs, GCxGC-MS you run in your machine parks – the development of new software for structure elucidation will be battle frontier.
| Title |
Stochastic Generator of Chemical Structure. 1. Application to the Structure Elucidation of Large Molecules
Jean-Loup Faulon |
| Source |
J. Chem. InJ Comput. Sci. 1994, 34, 1204-1218 |
| DOI |
PDF |
| Short Review |
Allthough this paper is aimed at large molecule structure elucidation it gives a nice insight into stochastic structure generators using random Monte-Carlo techniques. For molecules in higher mass ranges deterministic structure generators are not useful because computational time is to long, especially of no strong constraints are applied. |
| Title |
|
| Source |
|
| DOI |
|
| Short Review |
|
| Title |
|
| Source |
|
| DOI |
|
| Short Review |
|
| Title |
|
| Source |
|
| DOI |
|
| Short Review |
|
Today is a cool and nice day. Why? Ask yourself!