The Chemistry Department has a site license for v12 of the ACD NMR software packages which run on windows PCs. These provide tools for processing of 1D & 2D NMR spectra and for databasing spectra for the generation of long-term spectrum + structure archives.

We also have access to ACD on-line (i-Lab) spectrum and physical property prediction tools over the internet for which users must be connected to the Chemistry network to gain access (this is most conveniently accessed through the ACD Chemsketch drawing program). See details below.

In addition, we have the full suite of standalone NMR tools on a workstation in the NMR basement laboratory, which provides greater functionality for spectrum prediction (including ¹⁵N, ¹⁹F and ³¹P) and also houses the Aldrich catalogue of ¹H & ¹³C NMR spectra in electronic format.

The full ACD software installation requires access to the departmental license server and thus requires your PC to be connected to the Chemistry network to function.

A limited FREE academic version of ACD 1D and 2D NMR processing-only software is available as a standalone package so is well suited to use away from the laboratory, on laptops for example; see details below.

A brief ACD guidebook introducing the ACD software is available.

Installation of ACD labs version 12

The ACD 12 software is available from the chem-ds5 server:

\\Chem-ds5\nmrstore\NMR Software\ACD 12

The installation procedure is described in the ACD 12 Installation instruction sheet or in the ACD guidebook.

Using the iLab on-line prediction tools

The on-line predictors operate over the internet from the Daresbury site. This requires you to have a username which can be acquired via a simple on-line registration process at http://cds.dl.ac.uk/oxform. You will need to have a university *.ox.ac.uk email address for this. A username and password (which you may subsequently change) will be emailed back to you. You will then need to enter these as part of the set-up process described in the ACD12 Installation or ACD guidebook documents.

Use outside of the Chemistry Domain

A) Accessing the Chemistry site licensed software

This is possible provided you have access to the University network either through college networks or through the Universities Virtual Private Network (VPN) system such that you are using a University allocated IP address. You will need to be able to contact the \\chem-ds5 server at all times to use the software and will need a valid CHEM domain login to install this. If you are unable to access the server but are using the University network (i.e. are using a University IP address) then it may be that your firewall is blocking access (see below). It is recommended that you first install the software from within the department domain, as described below, since this is much quicker than installation over VPN!

Windows Firewall: This will usually block access to the ACD licence server when running outside Oxford eg on VPN, so you will need to allow the communications port through your Firewall. Thus, start the Windows Firewall from the Settings-> Control Panel and go to the "Exceptions" tab and click "Add Port". Under "Name" type "chem-ds5" and under "Port number" type "7200" (for v12, or 7199 for v11), then click OK. You should find that the software now connects to chem-ds5 through the firewall. When you're finished using ACD, go back to the "Exceptions" tab under Windows Firewall and you will see a list of allowed programs/servers - scroll down until you find "chem-ds5", un-check the tick-box beside it and click OK. This will close up the port (leaving ports open can leave your computer vulnerable). When you want to open the port again, go to the Exceptions tab, re-check chem-ds5 on the list and click OK.

B) Installing the FREE Academic processing software

A free to use (academic) version of the 1D and 2D NMR processing software can be installed from the ACD website, and is now recommended for use on laptops away from the department:

http://acdlabs.com/resources/freeware/nmr_proc/index.php

This requires you to register with ACD before use. This can be installed in parallel with the departmental licensed software, should you wish, simply by defining another installation folder. If you have a previous ACD NMR installation, the software will recognise your settings for the iLab on-line predictions tools also (although you may have to replace the DMILLIB.DLL file for this to work; as described in the ACD guidebook).

Use with Mac computers

The ACD Labs program is PC based but can run within a PC emulator on a Mac. The software must be able to connect to the chem-ds5 server from the emulator software to use the networked licences. A solution to this is as follows for MacOSX: 

With NMRStore mapped as a network drive (within the CHEM domain), open your emulator (VMWare), then load and connect to the OUCS VPN from within Windows. Then proceed to load ACD. (If you try and open ACD without VPN then you see a licensing error.)

NMR Databases in v10, v11 or v12

Please note that spectral databases generated with older versions of ACD software (those saved in nd5 format) must be Merged into a new (empty) v10/v11/v12 database and saved in nd8/nd9 format for use in the v10/v11/v12 software. This can be readily achieved with the Database- Tools- Merge From... option within the Spectrum Database module.

Tim Claridge
January 2011