You will need to complete the fields indicated with red arrows. Do not leave any of these fields empty of the deposition will not occur. Make sure you know the location of the files shown below, as acquired in the previous section.
step 14You will be uploading five files, a Chemdraw .cdxml file and a Bruker .zip archive or Jeol .jdf file containing the raw data, the .mova file, a .jdx file and a .pdf file.
Set the title to the name of your molecule as produced in chemdraw
Set the description to the procedure you did in the laboratory to make it.
For the file descriptions, enter eg chemdraw file, or MestreNova data file or Bruker raw data file etc.
step 14With the item Member of collection / collaboration you should have the authority to make your deposition a member of the 1st Year undergraduate synthesis laboratory (2022-2023) which already has DOI:10.14469/hpc/10629 assigned. If you do not have this authority as shown by the presence of your user name as co-author on this page, contact Prof, Rzepa When you first register your ORCID with the system, your (user name) will be expanded to your full name.
Do not set any embargo. Leave funder empty.
step 15Press the submit button when you should get the response shown. Your publication DOI is shown with the red arrow. Record this in your notebook.
If this process fails, please contact Prof, Rzepa with any error code that might be reported.
step 16Click on the DOI link to show the full record of your data.
Outcome of the publication process
The Spectrometer data in the form of a .zip archive (Bruker spectrometers) or .jdf file (Jeol spectrometers). These contain all the information collected by the instrument such as the FID and the instrument parameters and settings.
A licence file specific to the spectrometer data that allows you to use (un)licensed MestreNova to generate and view the spectrum. On college computers you are already using a licensed copy of MestreNova so this file is not actually needed. It allows others without a previously licensed version of MestreNova to view the spectrum. This file is created automatically during the publication process.
The MestreNova transformation of the spectrometer data, which contains all the information present in the .zip or .jdf archive but can also contain much additional information about the molecule if added.
The license file for the Mestrenova transformation, corresponding to the spectrometer data in 3 above. Again, with an already licensed version of Mestrenova you do not need to use this file. This file is created automatically during the publication process.
A JCAMP-DX version of the spectrum. It contains only the spectrum and no actual spectrometer data. It is included because JCAMP-DX is a widely used format for expressing NMR spectra. It can be viewed by Mestrenova.
An Acrobat file. This is the traditional manner in which spectra were submitted as supporting information to journals, but is the least useful since it does not contain data in any form that can be easily reprocessed. Many journals are now starting to require the proper data in one of the forms above, with the preferred form being one that contains the original raw data from the NMR instrument.
A description, which can provide useful synthetic details on how the compound was prepared and purified. You MUST provide this.
The InChI molecular descriptor for the compound corresponding to the data (as generated from your ChemDraw file). InChI is an international standard for identifying molecules. It is generated automatically by the publication process.
The InChI Key molecular descriptor for the compound corresponding to the data (as generated from your ChemDraw file) and is a shortened version of the InChI identifier. It can be used for searches of any molecule with the same key on the Web and in most chemical search engines. It is generated automatically by the publication process.
An entry in your ORCID record. The start of your researcher career!
Summary of what you will have achieved at the end of stage 5
You will have:
Registered for an ORCID (Open Researcher and Collaborator Identifier) using your Imperial College affiliation and credentials.
Authorised the Imperial College Data Repository to associate research data publications with your ORCID account.
Started to prepare a set of data files for deposition in the Data Repository, including a Chemdraw file describing an associated molecule.
Retrieved one (or more) NMR data files from the appropriate Spectrometer and checked the spectrum resulting using the Mestrenova program.
Published the data files on the Repository to be associated with your ORCID and obtained a DOI (Digital object identifier) for your publication.
