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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's gravatar image

VVK
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updated May 23 '11 at 10:41

Evgeny%20Fadeev's gravatar image

Evgeny Fadeev
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2 Answers:
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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.

link

answered May 23 '11 at 07:27

Sylvain%20Demanze's gravatar image

Sylvain Demanze
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Also there are iNMR, MNova, Perch, Spinworks. There are several packages that handle only 2D data and above, used in biomolecular NMR.

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answered May 23 '11 at 10:51

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Evgeny Fadeev
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updated May 23 '11 at 10:54

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