Towards the automatic analysis of1H NMR spectra

A method was developed to yield automatically accurate chemical shifts from peak-pick tables of proton spectra. Not only does this allow the rapid comparison of proton spectra obtained at any external magnetic field strength with spectral databases or calculated chemical shifts, but it also allows the facile building of proton chemical shift databases. The extraction of chemical shifts was successful in many situations of multiplet overlap and second-order coupling. Scalar couplings were also extracted fairly successfully, although the performance was compromised at lower external magnetic field strength and in spectra displaying second-order couplings.