Rdm:synthesis-lab

Publishing NMR Research Data

This process has in total five stages. You will have already done the first two stages and here are described the final three stages.

Preparing the Data Files

To publish research data such as an NMR spectrum, you will first 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 created using the Chemdraw program
   1. 
      Now, from the Software Hub panel, firstly select a chemistry filter
   2. If you cannot see anything relating to the software hub, open a Web Browser and type https://softwarehub.imperial.ac.uk/login as the URL and proceed to log in using your Imperial Credentials
2. step 4
   From the list of chemistry programs (32) invoke Chemdraw. Use the latest version (18 or 19).
   1. When drawing your molecule using Chemdraw, avoid using any abbreviations such as Me, Bu, Ph 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.
3. The NMR data file(s) themselves. For NMR spectra recorded using a Bruker spectrometer, this will be a folder of files which you will have to convert to a .zip archive ( If you are using a Jeol spectrometer, this will be a single file with a .jdf extension. ). There are two additional files you can generate using save as from the MestreNova program.
   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).

Next you will have to retrieve your raw data files from the spectrometer

Retrieving an NMR data file from the Bruker Spectrometer (used for Synthesis course)

Retrieving an NMR data file from the Jeol Spectrometer (not currently used for Synthesis course)

Finally you will publish this data

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