Nuclear Magnetic Resonance (NMR)

The NMR Platform FSU Jena has already integrated the ELN SciPeaks for sample requests and analyses. For further information, you may visit the website or refer directly to the slides here (log in with URZ credentials, e.g. ab12cde).

1. Attach your NMR data

Your sample should already be listed before creating the request. If it does not come from any of your ELN entries (not a product), click above the list to create one.

Reference

initials + number (e.g. Max Mustermann first synthesis = "MM001")

Batch

a customised sample name specific to your fraction
(e.g. Sandmeyer, first fraction = "SM-Fr1")

If the sample has not yet been measured:

• From NMR Platform FSU Jena
  1. Click "Create measurement request". The redirected ELN home page looks slightly different from Kladde.
  2. Go to the "NMR" tab, select a sample, click "NMR request" .
• From Kladde
  Select a sample, and click "NMR request" .

Fill in the request form accordingly. Please consult your practical supervisor or your supervising assistant for details.

If the sample has already been measured or the NMR data already exists (download your NMR data .zip from LOGS if necessary):

1. Open Kladde. Select your sample on Home page and click "Upload NMR spectra" .
2. Drag and drop the original .zip folder (also compatible for folder with two measurements, e.g. 1H + 13C). If a pop-up window is prompted, enter a customised name for the file with .jdx extension (e.g. CSY001-SM-Fr1-13C.jdx). Information about the spectrum/spectra would be automatically extracted and shown above the spectrum preview.

Once the NMR data is ready or successfully uploaded, a tag(s) is shown next to the sample on the Home page. The number in the tag indicates the number of spectra of that kind attached to this sample.

2. Analyse NMR data

1. Return to Home page. Select a sample and click "Analyse NMR"
2. You may download your NMR data by clicking at the top right corner.

Check out the User manual and the NMRium tutorials for detailed intructions.

3. Switch between tabs to view the corresponding spectrum. You may hide spectra if you have multiple ones for that experiment.
4. Click "Range picking and multiplet analysis". Either use or left click and drag to select specific peaks. View the information about the signals on the right in "Ranges / Multiplet analysis".
5. Select the suitable "Kind" (e.g. NMR solvent for CDCl₃ signals) if needed. Toggle labels you need with the buttons above the table.
6. Point at the peak of choice, click and select the corresponding atoms in the module "Chemical structures" on the right or click to display the molecule inside the spectrum window for the assignment. Add customised assignment labels by clicking or enter them under "Assignment" in "Range picking and multiplet analysis".

Visit the link Simple 1D assignment for tutorial clips and further information.

7. Click to view the publication string and copy the generated string for your lab report.

3. Compare with predicted spectra

1. If you would like to compare the predicted spectrum of your sample, click , adjust the parameters if necessary (e.g. higher frequency) and select the type(s) of spectra. Then "Predict spectrum".
2. Inside the tab of the chosen type a new spectrum is generated. You may change the colour of it by clicking the square on the right or click for automatic contrast coluoring.
3. On the left toggle with to view the predicted and measured spectra in stacked mode or both aligned at the bottom.

Other NMR tools

The rest of the tools powered by NMRium are excellent for prediction and also as learning tools.

NMR prediction

This tools allows predication of NMR spectra of molecules without having to add a sample on your ELN. If you would like to compare the predicted NMR spectra of your existing sample, see Step 8 in 2. Analyse NMR data above.

NMR simulation

This tool allows simulation of second order effect in NMR 1H spectra based on coupling constants, chemical shifts and different spin systems up to ABCDEFGH (roofing effect, AB/AX/ABX-system etc.).

Multiplet simulator

This tool demonstrates the shape of a signal in NMR 1H spectra and the corresponding dendogram (nuclear spin I = 1/2) based on user-defined coupling constants and multiplicities. Secondary effects are neglected here.