Towards the automatic analysis of NMR spectra: part 7. Assignment of 1H by employing both 1H and 1H/13C correlation spectra.

A reliable method of automatically assigning one-dimensional proton spectra is described. The method relies on the alignment of the proton spectrum with an associated heteronuclear single-quantum coherence (HSQC) spectrum, transferring the stoichiometry and couplings to the HSQC. The HSQC spectrum is then assigned using a linear assignment procedure in which a fitness function incorporating (1)H chemical shifts, (1)H couplings and (13)C shifts are employed.

Towards the automatic analysis of NMR spectra: part 6. Confirmation of chemical structure employing both 1H and 13C NMR spectra.

A method of comparing predicted and experimental chemical shifts was used to confirm or refute postulated structures. 1H NMR spectra returned all true positives with a false positive rate of 4%. When an analogous procedure was adopted for 13C NMR spectra, the false positive rate dropped to 1%, whereas the more practical HSQC data yielded a false positive rate of 2%.

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.