Rdm:synthesis-lab

Publishing NMR Research Data

To publish research data such as an NMR spectrum, you will need to prepare and have ready the following files on the computer you are using

1. A file describing the chemical structure of your compound, in the form of a Chemdraw .cdxml file.
   1. When drawing your molecule using Chemdraw, avoid using any abbreviations such as Me etc. If you have used them, then at the finish, select the entire structure and invoke structure/Expand labels
   2. You can also use the Structure/Convert structure to name menu option to generate a name. You might want to use this name as the title of your data deposition.
2. The NMR data file(s) themselves. If you are using a Jeol spectrometer, this will be a single file with a .jdf extension. If you are using a Bruker spectrometer, this will be a folder of files. There are two additional files you can generate.
   1. The first is the output from reading the Jeol or Bruker file using a program called MestreNova, taking the extension .mnova
   2. The second is the result of opening the Jeol or Bruker file using MestreNova and saving it as a JCAMP-DX file (extension .jdx).

Retrieving an NMR data file from the Jeol Spectrometer

1. On Windows 10, type run into the search box at the bottom
2. 
   In the run box, type \\ce-nas01.ce.ic.ac.uk\CFNMR\Jeol400Export and navigate down through chemteaching\nmr\2020 and find your own file as per issued instructions.
3. 
   Now, from the Software Hub panel, firstly select a chemistry filter
4. 
   and from the list of chemistry programs, invoke MestreNova. Drag-n-drop the Jeol data .jdf data file into the MestreNova empty window
5. 
   A spectrum will appear.
6. 
   When you have finished inspecting the spectrum, save the data file using Save as as a .mnova file and optionally repeat for .jdx format. Take care to note where you are saving the files (on the desktop in this example).

You will now have all the files you need to make your data deposition.

Publishing the NMR research data

If you have not already done so, see instructions for registering an ORCID and connecting it to the Imperial College Data Repository.

1. 
   You will need to complete the fields indicated with red arrows
2. 
   of which an example is shown here.