Rdm:nmr-bruker

Retrieving an NMR data file from the Bruker Spectrometers

1. 
   On Windows 10, from the Software Hub panel, firstly select a chemistry filter
   1. 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. 
      From the list of chemistry programs (33) invoke MestreNova. Use the latest version (14).
2. On Windows 10, type run into the search box at the bottom left.
   1. 
      In the run box, type (or copy/paste)
      \\ch-nmrserv2.ch.ic.ac.uk\Av400D\ug1\nmr
      and navigate down through to the folder allocated to your spectrum.
   2. If this server does not respond, try instead one of
      \\icnfs3.cc.ic.ac.uk\ch-nmr\Av400D\ug1\nmr
      \\ch-nmrserv3.ch.ic.ac.uk\Av400D\ug1\nmr
3. On MacOS, invoke Go/Connect to server from the Finder menus at the top and type e.g. smb://ch-nmrserv2.ch.ic.ac.uk/Av400D/ug1/nmr (followed by your College username and password)
   1. You might find it useful to drag the nmr folder that appears as a result of the above into your Finder favourites toolbar so that you do not have to repeat the above.
4. The location of your file is shown on the submission sheet for your week in Blackboard.
   1. 
      Alternatively, you can find your file from the date (week) submitted and by inspection of your initials associated with a spectrum (located in the top left of the spectrum, along with the date).
   2. 
      A way of checking your spectrum is to drag-n-drop a prospective folder (with a name such as 10 and with the correct date and initials) into the MestreNova window.
   3. 
      A spectrum will appear and initials will be shown in the top left of the spectrum. Continue until you find a spectrum with your initials. DO NOT copy a spectrum that is not yours!
5. 
   Once you have found your folder, select that folder, right click to get the menu shown, from which you invoke Send To and then Compressed (zipped) folder. It will ask you Do you want it to be placed on the desktop itself? to which you reply Yes.
   • Mac users should right-click on the folder and invoke Compress. This produces the required .zip file.
6. You can next drag-n-drop the Bruker .zip data file from the Desktop or other location into the MestreNova window.
7. 
   A spectrum will (again) appear. Check again it has your initials associated with it.
8. 
   When you have finished inspecting the spectrum, save the data file using Save as in three forms. Take care to note where you are saving the files (on the desktop in this example).
   1. an .mnova document,
   2. a .jdx (JCAMP-DX document)
   3. a .pdf (ACrobat document).
9. You will now have all the files you need to make your data deposition. These are:
   1. a .zip file,
   2. a .mnova
   3. a .jdx file
   4. a .cdxml chemdraw file you prepared earlier
   5. a ...pdf file.

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