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ACD v12 guidebook 2011 pg 1

Introduction to ACD version 12 NMR Software
The ACD NMR software provides a complete set of software tools for processing and visualisation of
1D and 2D NMR data, for spectrum prediction and for databasing of NMR spectra. Once installed the
various program modules can be accessed through:
Start => Programs => ACDLABS 12.0
There are numerous movie tutorials for each module with in ACD12 which can be accessed in the
MOVIES menu.
1) Installing ACD labs version 12
a) Chemistry networked PCs
The software can be found on the Chemistry server at:
\\chem-ds5\NMRStore\NMR Software\ACD 12
If you are not using a CHEM domain login on your PC you may have to map this folder as a network
drive to gain access.

To install the software use the “setup.exe” application and the process will begin. When the license
server window appears, enter chem-ds5 as the server Address and Port 7200, as below. NOTE: The
port number must be as below and is different from that used for ACD 11 (7199)!

When this is complete you should copy the DMILLIB.DLL patch from the ACD 12 folder and place this in
the C:\Program Files\ACD12 folder on your local PC (replacing the existing copy) [This patch is
necessary for the on-line prediction tools (I-Lab) to operate correctly].
The on-line prediction tools (accessed within ChemSketch drawing program that is installed as part of
the ACD suite) requires the following options to be configured for access to the server (if you have an
older ACD installation this information may already be shown correctly):
Under I-Lab -> Options enter the server URL address as below:

in which case a separate folder name (eg ACD12-Laptop) must be defined for this installation. This may be installed in parallel with the networked version if desired.com/resources/freeware/nmr_proc/index.dl. Individual user IDs and passwords can be obtained by completing the simple registration form at: http://cds.uk/oxform This requires you to have a valid Oxford University email address. and is now recommended for use on laptops away from the department: http://acdlabs. When installation is complete you should copy the DMILLIB. b) Laptop A free to use (academic) version of the 1D and 2D NMR processing software can be installed from the ACD website.DLL patch from the Chem-ds5 ACD_12 folder and place this in the C:\Program Files\ACD12-Laptop folder (or as defined for the installation) on your local PC (replacing the existing copy). Individual user IDs and passwords can be obtained by completing the simple registration form at: http://cds. Tick the Server authentication box and enter the User ID and Password that gives you access to the Chemical Data Service at Daresbury.ac.dl. [This patch is necessary for the on-line prediction tools (I-Lab) to operate correctly] The on-line prediction tools (accessed within ChemSketch drawing program that is installed as part of the ACD suite) requires the following options to be configured for access to the server (if you have an older ACD installation this information may already be shown correctly): Under I-Lab -> Options enter the server URL address as in the figure above.ac.uk/oxform This requires you to have a valid Oxford University email address.php This requires you to register on-line with ACD before use. . The free academic version is for processing only and will do give access to any of the data basing facilities described below.ACD v12 guidebook 2011 pg 2 Tick the Server authentication box and enter the User ID and Password that gives you access to the Chemical Data Service at Daresbury.

Once in Chemsketch. 3) NMR Spectrum Prediction Using The Prediction module makes use of the ACD iLab predictors at the Chemical Database Service (Daresbury) and in run from Chemsketch. after which you can start predictions. 31P. You may also import Chemdraw (or other formats) using the File => Import option.ACD v12 guidebook 2011 pg 3 2) Chemsketch module: Drawing molecules Select ChemSketch to draw your molecule in the same way you would using ChemDraw – use the various template Options (e. 13C. . 19F or 15N spectral predictions as well as investigating whether your or similar compound(s) are represented in ACD’s databases Prediction allows you to see a computed spectrum. You can select NMR. template window. In NMR you can predict 1H. dictionary. table of radicals etc) available to you. When you connect to the server you should see the following welcome screen. Naming or Phys-Chem options. 13C is particularly powerful and tends to be most reliable and accurate. based on proven assignments from the same or similar compounds taken from over 150. periodic table. under the Session tab in I-Lab => Options you may like to select the Login at Startup option so that you automatically connect to the prediction server every time ChemSketch is started.g.000 compounds in the literature.

open the appropriate name. these files are found above the pdata folder level and will be called: fid. or are not usually supplied as with Varian data) it will be necessary to import the raw (unprocessed) NMR data and process this within ACD.for a 2D data set For Varian data.for a 1D data set and ser.ACD v12 guidebook 2011 pg 4 The phys-chem options also allow you pKa. These are found in the pdata/1 folders associated with each NMR data set and once imported can be viewed directly in ACD.for a 1D spectrum and 2rr. for example. logP etc predictions 4) NMR Data Processing First step: Copy & Paste an NMR data folder onto your local computer from one of the NMR data servers or from the spectrometer.  Open 1D NMR Manager . If these do not exist (the processed data may have been deleted to save disk space.fid folder and select the fid file. The easiest route to interacting with your NMR data is to import the processed NMR data (spectrum) file generated by the spectrometer. For Bruker data. For Bruker data the processed data files are called: 1r. solubility.for a 2D spectrum.

you can attach a structure to your spectrum by clicking (on the Module Selector) Structure => Draw in ChemSketch or Attach from File. Apply Zero Filling (double the size of original points count). Fourier Transform the fid. For 1H set LB = 0. Menus Icon Toolbar Text Toolbar (context sensitive) Window selector Module selector (context sensitive) At this point. 2. see figure below) and your spectrum appears before your eyes. you can then save your spectrum in ACD format.3. The longer. for 13C set LB = 1. This functionality is recommended for more experienced users (see 8) and can be toggled off under the View menu.ACD v12 guidebook 2011 pg 5  Go to File => Import an 1r/ 2rr spectrum (or fid/ser file) from the selected NMR data folder (make sure that ‘file of type’ has (AutoDetect) flagged). Please note that ACD/NMR WorkBook appears on the left hand side. . The easy way to process raw data is to opt for the Shortcut button (toggled on/off on the left of the Text Toolbar. The layout of the processor window is labelled below. 3. more interactive way to spectral processing of the fid is: 1. and select Attach structure to current spectrum in ChemSketch. Apply Window Function (Using Exponential): i.0.

.  Multiplets – allows you to define coupling constants. Having carefully peak-picked only those peaks that comprise the multiplet of interest. 1 13  Phase the spectrum – Use Auto Simple for H and Auto Symm for C.  Referencing the spectrum – Use Auto . and having integrated your spectrum in terms of whole numbers of protons. reference to number of protons using Reference on the toolbar). Your spectrum will be automatically subdivided into multiplets from right to left. NB: the Show Integral Curves tab on the Icon Toolbar must be toggled on view traces). Peaks can be picked or un-picked by toggling Peak by Peak.  Integrate the spectrum – Use Manual mode.  Peak Pick the spectrum – Use Auto or use Peak Level where red cross hairs define peaks above horizontal.  Assignment – Easiest way is by Multiplet. Etc.  Baseline Correct the spectrum – Use Auto function. if they are not selected properly use the option facility and choose the appropriate solvent. only if they are first order. The Multiplet analysis box (see below) is flexible enough to allow you to pick/unpick peaks which are or are not part of a multiplet. a link is automatically generated and the associated proton and multiplet are highlighted.most solvents e. M02…M0N. to integrate each multiplet drag across the peak (cyan vertical lines mark each red integral. M01. Select J-Coupler and home in on a particular multiplet of interest and you will see calculated coupling constants.  Annotation – with the cursor you can annotate your spectra.g. Point cursor from the proton of interest and to its corresponding multiplet.ACD v12 guidebook 2011 pg 6 Spectrum interaction using the Text Toolbar options ` Note . it allows you to measure J-values manually and it also allows you to re-define the coupling pattern. (Note. NB: the Show Labels tab on the Icon Toolbar must be toggled on view traces). CDCl3 or C6D6 etc are automatically recognised. use option Auto.each operation can be saved with the tick or negated with the cross. it cannot handle second order multiplets).

storage etc.ACD v12 guidebook 2011 pg 7 5) Generate a Report Reports are used to output your spectra and generate ChemSketch files for printing. If you want your own template report. .Import a Bruker ser file or Varian fid from 2-D Directory with File of Type (AutoDetect). If you use Standard option. and Full FT => OK gives the spectrum.esp) in your folder which you will subsequently use as a projection in F1 and/or F2 1D spectra. 6) 2-D NMR Processing First. Click Edit => Create Report selecting either Standard or Report By Template and choose appropriate options. the report is produced instantly and you can tailor it to your needs. you will need to create it in Chemsketch using the small Report Template icon on the bottom left hand side selecting appropriate ‘boxes’ e.g. it is recommended that you save the 1-D proton (and carbon) spectra to an ACD Spectrum file (*.  File .

You can scale the 1-D projections in the scale icon e. background and numbers of contours. The Option => Preferences pop-up window (above right) allows you to change contour colours. There are icons for block intensity plots or contour plots. Note that Page Up and Page Down on your keyboard allows you to change the contour levels (or use the mouse wheel). both proton and carbon contours are conveniently labelled on the spectrum. a feature not so easily available in Topspin! . Note. 13C etc). Select Horiz.  Peak Picking – is best done with Manual rather than Auto (which picks everthing!).ACD v12 guidebook 2011 pg 8   In order to display your 1-D projections select Setup 1D Curves on the Text Toolbar. 300% both horizontally and vertically. and Spectrum and select a corresponding esp file (F1: 1H. When complete you can Clear them.g. You can use the Gridlines to help you accurately pick the cross peaks. then select Vert. as they only serve to define the peaks clearly. and Spectrum and select your saved proton esp file (F2). For heteronuclear spectra. whilst in Setup 1D Curves. you can precisely align the 1-D projection peaks with their 2-D counterparts by using the crosshairs and left hand mouse button: drag from the 2D peak to the 1D peak position to align.

It may look poorly phased as in the edited-HSQC example below: . TOCSY (unless you can access the previously phased spectrum 2rr Bruker file from your folder). and Full FT. If the 2rr file is not present you need to import the ser file.ACD v12 guidebook 2011 pg 9  2-D Assignment –Once peaks are picked.  2D Phasing – Many 2D experiments are “phase-sensitive” and as such have to be phased manually eg HSQC.Import a Bruker ser file from 2-D Directory with File of Type (AutoDetect). OK. transform and phase it. assignment is simply done by placing the cursor on the cross peak and locating the two proton that are J-coupled or correlated to each other. NOESY. o File .

2. you need to go to View and ensure ACD/NMR_WorkBook is ticked. o phase o Having phased the spectrum. .g. It allows you to open several spectra simultaneously in one spectral folder e. It is useful to view the demo movie: http://www.ACD v12 guidebook 2011 pg 10 o Select Phase => Horiz. 1H.g.com/products/adh/nmr/nmr_workbook To initialise its use. COSY. HSQC and 13C.acdlabs. you can perform baseline correction with a noise correction e. use Add to select another contour from a different part of the spectrum. 7) ACD/NMR WorkBook This option is recommended for the more experienced and frequent user. click the left hand cursor and a horizontal row from the 2-D spectrum appears. and place the cursor on a contour peak and horizontal crosshairs appear. Use the Phase tabs Horizontal Ph0 (zero-order phase correction) and Ph1 (first-order phase correction) to perform the horizontal phasing in F2 and likewise use the tabs Vertical Ph0 and Ph1 to perform the vertical phasing in F1. where upon a new set of icons appears in the left hand corner. then File => New NMR Project.

It is a good idea to turn on the NMR Sync icon. . After a few seconds all the automatically processed spectra appear in tile mode on the screen. You will need to deselect these when you open your files or close these down afterwards. allowing you to archive your spectra with attached structures.ACD v12 guidebook 2011 pg 11  Select the icon entitled Add Raw Data from Folder (with the + sign) and tick the spectra you require processing. numbers 998. The synchronisation of spectra is not perfect and is often lost half-way through manipulation. (6th Workbook icon from the left) and the top right icon called Synchronise which allow you to align multiplets between spectra and to attach 1-D spectra to all your 2-D spectra. 8) Spectral User database The use of User databases (either Group or Personal) is an extremely powerful and useful tool. File => Close. Some words of warning using ACD/NMR WorkBook: The edited-HSQC spectra may not be automatically phased correctly and will need manual phasing. there may also be extraneous 1-D spectra taken from 2-D rows that are used by Bruker automation (eg expt. 999 etc) which are inadvertently carried forward. The first icon on the top right toggles between different horizontal and vertical tiles. Its application is highly recommended. the second one allows you to view one spectrum at a time. assignments and coupling constants from which your results can also be automatically tabulated in various Journal formats. The tiled views are often small and irritating.

open your processed spectrum in the NMR Processor module from File => Open => From 1D NMR Directory or File => Import => From 1D NMR Directory. and the spectrum is immediately You can toggle between Processor and Database using the Module Selector tabs at the bottom of the screen.nd9. give it a name ****.g X-ray. melting points.ACD v12 guidebook 2011 pg 12 Generating a new database In ChemSketch go to ACD/Labs menu and open up Spectrum Database. allow compression.  Click the icon at the top that looks like a thunder-bolt entered into the database. and you can also link the spectral data to other files on your computer. mass spectra. allowing new additions and changes to your spectrum to be updated in the Database. . then open it. making it very versatile. Inputting Spectra to a database  Having opened your Spectrum Database. The Structure User Data if double clicked allows the input of any other data using New e. give the new database a password.

ACD v12 guidebook 2011 pg 13 Note If a structure already exists in a database. Revised Sept 2011 . since each spectrum always keeps an associated structure alongside it. name etc. the database can be searched for user. When used routinely. structure. Remember to select the appropriate option when this occurs. the user will be prompted to create a new record. replace the current record or add to the record during the update process. and will become a very valuable archiving system for you and your group.