13C NMR spectra prediction

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

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.

Information Preview

Medium

Information Run

Not available


Information Workflow Components

Not available

Information Workflow Type

KNIME

Information Uploader

Information License

All versions of this Workflow are licensed under:

Information Version 1 (earliest) (of 2)

View version:

Information Credits (1)

(People/Groups)

Information Attributions (0)

(Workflows/Files)

None

Information Tags (5)

Log in to add Tags

Information Shared with Groups (0)

None

Information Featured In Packs (0)

None

Log in to add to one of your Packs

Information Attributed By (0)

(Workflows/Files)

None

Information Favourited By (1)

Information Statistics

 

Citations (0)

None


Version History

In chronological order:



Reviews Reviews (1)

By

Review 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.

[ more ]

Show View


Comments Comments (0)

No comments yet

Log in to make a comment




Workflow Other workflows that use similar services (0)

There are no workflows in myExperiment that use similar services to this Workflow.