The development of an NMR chemical shift prediction application with the accuracy necessary to grade proton NMR spectra for identity

Magnetic Resonance in Chemistry

Volumn 47, Issue 12, 2009, Pages 1055-1061

  Spanton, Stephen G ^a   Whittern, David ^a  

^a ABBOTT LABORATORIES   (United States)

Author keywords

Chemical shift prediction; NMR

Indexed keywords

CHEMICAL SHIFT; DRUG PRODUCTS; GRADING; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; THROUGHPUT;

ACCURATE ANALYSIS; AUTOMATIC GRADING; CHEMICAL SHIFT PREDICTION; DRUG DISCOVERY; HIGH-THROUGHPUT; NMR CHEMICAL SHIFTS; NMR SPECTRUM; PREDICTION SYSTEMS; PROTON NMR; RAPID ANALYSIS;

FORECASTING;

EID: 73349134663     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.2512     Document Type: Article

References (10)

1. W. Bremser, Analytica Chemica Acta. 1978, 103, 355.
2. IUPAC-International Chemical Identifier, www.iupac.org/inchi. [Last accessed: 2009].
3. C. Steinbeck, Y. Han, S. Kuhn, O. Horlacher, E. Luttmann, E. Willighagen, J. Chem. Info. Com. Sci. 2003, 43, 493, http://www.cdk.org/.
4. M. Bell, Service-Oriented Modeling (SOA): Service Analysis, Design, and Architecture, Wiley & Sons: Hoboken, New Jersey, 2008, ISBN 978-0-470-14111-3.
5. Mestrelab. Mest Re Nova, version 5.2.3, Mestrelab Research S.L., Santiago de Compostela, Spain, www.mestrelab.com, 2008.
6. R. Frey, M. Curtin, D. Albert, K.Glaser, L. Pease, N. Somi, J. Bouska, D. Reuter, K. Stewart, P. Marcotte, G. Bukofzer, J. Li, S. Davidsen, M. Michaelides, JMed Chem. 2008, 51, 3777.
7. L. Griffiths, Magn. Reson. Chem. 2000, 38, 444.
8. L. Griffiths, Magn Reson. Chem. 2001, 39, 194.
9. Advanced Chemistry Development, Inc., 110 Yonge Street, 14th floor, Toronto, Ontario, Canada M5C 1T4.
10. L. Griffiths, H. Beeley, R. Horton, Magn. Reson. Chem. 2008, 46, 818.