NMR

Supported file formats

For NMR analysis, we currently support:

• when using ChemSpectra: JCAMP-DX files (*.jcamp, *.dx, *.jdx), zip (Bruker FID and BagIt) files.
• when using NMRium: JCAMP-DX files (*.jcamp, *.dx, *.jdx), zip (Bruker FID), Jeol (*.jdf), NMRium (*.nmrium) files.

Data Portability between ChemSpectra (Chemotion ELN) and NMRium

• How your data will be stored in ChemotionELN? When you click on Close with Save button, one *.nmrium file and one image file (a svg file) will be stored in ChemotionELN. In case of your ChemSpectra service is available and your data is 1D, your analyzed data will be stored in an *.edit.jdx file as well, that allow you can either open your analyzed data with ChemSpectra or NMRium.
• Can I analyze data with ChemSpectra and open it with NMRium? Yes. ChemotionELN supports synchronizing data between ChemSpectra and NMRium, only when both these services are available.

Analysis using ChemSpectra

Supported NMR techniques

We currently support 1H, 13C, 15N, 19F, 29Si, and 31P NMR techniques.

1. To upload and view your data, you can follow this instruction.

2. Using tools bar to zoom in/out, add peaks, add multiplicity, etc.:

3. Example of added multiplicity:

4. Select which data you want to be saved:

5. Confirm save:

6. Predict NMR signals You can predict NMR signals with the Predict button, the data of prediction comes from NMRshiftDB:

Analysis using NMRium

Note

The official of the document of NMRium is located at https://docs.nmrium.org/

Demo Video

A video demonstrating how to use NMRium in Chemotion ELN

How-To

1. You can only open NMRium after defining that your Type (Chemical Methods Ontology) is NMR:

2. Click on the icon to open your file with NMRium.

3. 1D spectrum: 2D spectrum

4. Save your analyzed data by using Close with Save button: