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Publishing NMR Research Data

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

Preparing the Data Files (stage 3)

To publish research data such as an NMR spectrum, you will first need to prepare and have ready five files on the computer you are using. Prepare them as follows.

1. A file describing the chemical structure of your compound, in the form of a Chemdraw .cdxml file created using the Chemdraw program

   1. 

      sSoftware hub

      To start, 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

   3. 

      Chemdraw program

      From the list of chemistry programs (currently 32) invoke Chemdraw.
      1. Sketch out your molecule using the Chemdraw tools provided.
      2. 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
      3. 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. Use the A tool of Chemdraw to select and then copy the name to your clipboard when you need to paste this.
      4. Save as a chemdraw XML file (.cdxml).
2. 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 ). These files are explained in the next section

Retrieving your raw data files from the spectrometer (stage 4)

Retrieving an NMR data file from the Bruker Spectrometer (used for Synthesis course in some years) and Processing using MestreNova

Retrieving an NMR data file from the Jeol Spectrometer (Used for the 2022 and 2023 Synthesis courses) and Processing using MestreNova

At the end of Stage 4, you will have FIVE documents ready for stage 5.

Publishing the data (stage 5)

Publish this data. You can check your entry(s) have appeared by viewing the list at DOI:10.14469/hpc/10629 (for 2022/2023). Check you have not selected the previous year's spectral collection at DOI:10.14469/hpc/8679 (for 2021/2022).

If you have published some data, but did not make a note of the DOI at the time, go to DOI:10.14469/hpc/10629 and find your entry there. You can then edit it to add more files or correct existing descriptions etc. However, you cannot delete any files from the collection.

Summary of what you will have achieved

You will have:

1. Registered for an ORCID (Open Researcher and Collaborator Identifier) using your Imperial College affiliation and credentials.
2. Authorised the Imperial College Data Repository to associate research data publications with your ORCID account.
3. Started to prepare a set of data files for deposition in the Data Repository, including a Chemdraw file describing an associated molecule.
4. Retrieved one (or more) NMR data files or folders from the appropriate Spectrometer and checked the spectrum resulting using the Mestrenova program.
5. Published the data files on the Repository to be associated with your ORCID and obtained a DOI (Digital object identifier) for your publication.
6. Started your own research profile (see e.g. https://orcid.org/0000-0003-2798-5367 to see what that looks like).

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Questions, please contact Prof, Rzepa

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Return to ORCID (stages 1 and 2). This page has DOI:dg3n