Towards the automatic analysis of 1H NMR spectra: Part 4--additional requirements of flow-NMR.
Flow-NMR allows more rapid and convenient acquisition of NMR spectra. Its main application area has therefore been in multiple parallel synthesis or combinatorial chemistry. At the same time, there is a significant need to automate the analysis of the resultant spectra. However, flow-NMR brings spectral imperfections, which compromise attempts to automate this analysis. This study proposes experimental and computational expedients to accommodate the effects of residual solvent peaks, 13C satellites, finite signal-to-noise ratio, impurities, presaturation on integral calculations, the 'silent' region and how multiplet areas can be scaled to numbers of protons in this environment.
Griffiths
Lee
L
AstraZeneca, Mereside, Alderley Park, Macclesfield, Cheshire, SK10 4TG, UK. lee.griffiths@astrazeneca.com
Horton
Rob
R
D001331:Automation / Q000379:methods*; D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D009930:Organic Chemicals / Q000032:analysis / Q000737:chemistry
D009930:Organic Chemicals