Please advice good software for 1D and 2D spectra assignment and structure elucidation, for small organic molecules. I'm really tired of doing these assignments on printed-out spectra with color pencils. asked May 23 '11 at 05:54 VVK |
Also there are iNMR, MNova, Perch, Spinworks. There are several packages that handle only 2D data and above, used in biomolecular NMR. answered May 23 '11 at 10:51 Evgeny Fadeev |
I use the NMR suite of modules (processor, predictor, database) from ACD Labs. Quite expensive but well designed for small-molecule NMR and it offers nice functionalities, such as semi-automated integration and multiplicity recognition, automatic journal format description, a spectra db searchable by substructure and a great, self-learning prediction tool. answered May 23 '11 at 07:27 |