13C NMR spectra prediction

Created: 2012-07-26 11:16:45 Last updated: 2012-08-10 05:05:20

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This workflow can be used to predict the ¹³C NMR spectra of a molecule. The generation of the structure of the molecule is done using the IUPAC to Structure node that uses OPSIN to convert the name of the molecule to a structure. Alternativelly, one can read the structure from a file. The spectra prediction is based on the NMRShiftDB implementation and the data used is also from NMRShiftDB. The atom topological environments were represented as Atom Signatures and used to calculate the checmial shifts associated to them.

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KNIME

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Ldpf

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Ldpf

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sauberns

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13C NMR spectra prediction

Created by Ldpf on Thursday 26 July 2012 11:16:45 (UTC)
13C NMR spectra prediction

Created by Ldpf on Friday 27 July 2012 11:46:31 (UTC)

Revision comment:

The previous workflow was exported without the data. This one was exported with the data, but I reset some of the nodes due to file size limitations.

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sauberns

Title: open NMR spectra prediction

Rating: 4 out of 5

Created: 2012-08-10 05:05:20 | Updated: 2012-08-10 05:05:20

Great use of open data from NMRShiftDB and OSS from opsin & KNIME projects to predict 13C NMR spectra. Spectra are displayed with a non-traditional scale running left-to-right.

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