Automated Evaluation of a Chemical Structure with Only 1D 1H and 2D 1H-13C HSQC
18 February 2008
Standard 1H-13C HSQC 2D NMR spectra can now be measured in 8 to 10 minutes, making this experimental data set useful when a high-throughput evaluation of a proposed chemical structure is necessary.
This poster presents a new method of automatic structure validation based on the comparison of calculated and experimental data that is available in a 1D 1H NMR spectrum and a 2D 1H-13C HSQC. Combined Verification using both 1D and 2D spectra offers us some specific advantages over verification with only spectrum. Overall, the accuracy of the assignment process is greatly increased and the structure validation more certain.