Rdm:synthesis-lab
From ChemWiki
Publishing NMR Research Data: DOI:dg3n
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
The files required for publication
- A file describing the chemical structure of your compound, in the form of a Chemdraw .cdxml file.
- 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
- 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.
- 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.
- The first is the output from reading the Jeol or Bruker file using a program called MestreNova, taking the extension .mnova
- 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
