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- Title
Fully automatic assignment of small molecules' NMR spectra without relying on chemical shift predictions.
- Authors
Castillo, Andrés M.; Bernal, Andrés; Patiny, Luc; Wist, Julien
- Abstract
We present amethod for the automatic assignment of small molecules' NMR spectra. Themethod includes an automatic and novel self-consistent peak-picking routine that validates NMR peaks in each spectrum against peaks in the same or other spectra that are due to the same resonances. The auto-assignment routine used is based on branch-and-bound optimization and relies predominantly on integration and correlation data; chemical shift information may be included when available to fasten the search and shorten the list of viable assignments, but in most cases tested, it is not required in order to find the correct assignment. This automatic assignmentmethod is implemented as a web-based tool that runs without any user input other than the acquired spectra.
- Subjects
NUCLEAR magnetic resonance; STATISTICAL correlation; SPECTRUM analysis; ORGANIC synthesis; CHEMICAL shift (Nuclear magnetic resonance); SPECTROSCOPIC shielding
- Publication
Magnetic Resonance in Chemistry, 2015, Vol 53, Issue 8, p603
- ISSN
0749-1581
- Publication type
Article
- DOI
10.1002/mrc.4272