Towards the automatic analysis of 1H NMR spectra: Part 3. Confirmation of postulated chemical structure

Magnetic Resonance in Chemistry

Volumn 40, Issue 10, 2002, Pages 623-634

  Griffiths, Lee ^a   Bright, Jonathan D ^a  

^a ASTRAZENECA   (United Kingdom)

Author keywords

1H NMR; NMR; Spectral analysis; Structure confirmation

Indexed keywords

FORECASTING; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SPECTRUM ANALYSIS;

'CURRENT; 1H NMR; AUTOMATIC ANALYSIS; H NMR SPECTRA; SCALAR COUPLING; STRUCTURE CONFIRMATION;

CHEMICAL SHIFT;

PROTON;

ACCURACY; ANALYTIC METHOD; ARTICLE; AUTOANALYSIS; CHEMICAL STRUCTURE; EXPERIMENTATION; INTERMETHOD COMPARISON; PREDICTION; PROTON NUCLEAR MAGNETIC RESONANCE; RELIABILITY;

EID: 0142056230     PISSN: 07491581     EISSN: None     Source Type: Journal    
DOI: 10.1002/mrc.1063     Document Type: Article

References (37)

1. Griffiths L. Magn. Reson. Chem. 2000; 38: 444.
2. Griffiths L. Magn. Reson. Chem. 2001; 39: 194.
3. Laatikainen R, Ratilainen J, Sebastian R, Santa H. J. Am. Chem. Soc. 1995; 117: 11 006.
4. Laatikainen R, Niemitz M, Weber U, Sundelin J, Hassinen T, Vepsäläinen J. J. Magn. Reson. A 1996; 120: 1.
5. Golotvin S, Vodopianov E, Williams A. Magn. Reson. Chem. 2002; 40: 331.
6. Neudert R, Penk M. J. Chem. Inf. Comput. Sci. 1996; 36: 244.
7. Kalchhauser H, Robien W. J. Chem. Inf. Comput. Sci. 1985; 25: 102.
8. Pretsch E, Furst A, Badertscher M, Buergin R, Munk ME. J. Chem. Inf. Comput. Sci. 1992; 32(4): 291.
9. Pretsch E, Fuerst A, Robien W. Anal. Chim. Acta 1991; 248: 415.
10. Fuerst A, Pretsch E. Anal. Chim. Acta 1990; 233: 213.
11. Fuerst A, Pretsch E. Anal. Chim. Acta 1990; 229: 17.
12. Meiler J, Meusinger R, Will M. J. Chem. Inf. Comput. Sci. 2000; 40: 1169.
13. Meiler J, Meusinger R, Will M. Monatsch. Chem. 1999; 130: 1089.
14. Abraham RJ. Prog. Nucl. Magn. Reson. Spectrosc. 1999; 35: 85-152.
15. Buergin-Schaller R, Arnold C, Pretsch E. Anal. Chim. Acta 1995; 312: 95.
16. Buergin-Schaller R, Arnold C, Pretsch E. Anal. Chim. Acta 1994; 290: 295.
17. (a) Buchanan BG, Feigenbaum EA, Lederberg J. Chemom. Intell. Lab. Syst. 1998; 5: 33;
18. (b) Gray NAB. Chemom. Intell. Lab. Syst. 1988; 5: 11;
19. (c) Lindley MR, Gray NAB, Smith DH, Djerassi C. J. Org. Chem. 1982; 47;
20. (d) Smith DH, Gray NAB, Nourse JG, Crandell CW. Anal. Chim. Acta 1981; 133: 471;
21. (e) Schroll G, Duffield AM, Djerassi C, Buchanan BG, Sutherland GL, Feigenbaum EA, Lederberg J. J. Am. Chem. Soc. 1969; 91: 7440.
22. (a) Funatsu K, Sasaki S. J. Chem. Inf. Comput. Sci. 1996; 36: 190;
23. (b) Abe H, Fujiwara I, Nishimura T, Okuyama Y, Kida T, Sasaki S. Comput. Enhanced Spectrosc. 1983; 1: 55.
24. (a) Nuzillard J-M, Naanaa W, Pimont S. J. Chem. Inf. Comput. Sci. 1995; 35: 1068;
25. (b) Ley SV, Doherty K, Massiot G, Nuzillard J-M. Tetrahedron 1994; 50: 12267;
26. (c) Massiot G, Nuzillard J-M. Phytochem. Anal. 1992; 3: 153;
27. (d) Nuzillard J-M, Massiot G. Tetrahedron 1991; 47: 3655.
28. (a) Köck M, Junker J, Maier W, Will M, Lindel T. Eur. J. Org. Chem. 1999; 579;
29. (b) Lindel T, Junker J, Köck M. J. Org. Chem. 1999; 573.
30. Christie BD, Munk ME. J. Am. Chem. Soc. 1991; 113: 3750.
31. Will M, Fachinger W, Richert JR. J. Chem. Inf. Comput. Sci. 1996; 36: 221.
32. Elyashberg ME, Blinov KA, Martirosian ER. Autom. Inf. Manage. 1999; 34: 15.
33. Blinov KA, Elyashberg ME, Molodtsov SG, Williams AJ, Martirosian ER. Fresnius' J. Anal. Chem. 2001; 369: 709.
34. Strokov II, Lebedev KS. J. Chem. Inf. Comput. Sci. 1999; 39: 659.
35. Bax A, Ikura M, Kay LE, Torchia DE, Tschudin R. J. Magn. Reson. 1990; 86: 304.
36. Freeman R. A Handbook of Nuclear Magnetic Resonance. Addison Wesley Longman: Harlow, 1987; 183.
37. Günther H. NMR Spectroscopy - Basic Principles, Concepts and Applications in Chemistry. John Wiley & Sons: Chichester, 1995; 108-128.