Chemistry Department

NMR/Instrumentation Facility

Prepared by Leila Maurmann

NMR DATA PROCESSING

This manual is intended as a guide to NMR data processing using ACD/Spec Manager
software available to the users of the NMR facility:

Requirements:
- licensed version of ACD/Labs (available with NMR lab manager)
- Windows 2000 or XP operating systems
- minimum of 512 MB of RAM memory
- CD-ROM drive

Retrieving data from NMR instruments

From the 200MHz:

- use an FTP software to download data into your computer (ask manager for IP
address)

From the 400MHz:

- use a pen drive
- use an FTP software to download data into your computer (ask manager for IP
address)

The folder loaded into your pen drive or from FTP should have a fid extension:
filename.fid (filename=saved data name) containing four files: fid, log, procpar
and text.

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 Processing with ACD/Spec Manager NMR Processor

Word/phrase in square brackets [ ] are icons that can be accessed by a left mouse button click

This guide can be used to process NMR data using the ACD/Lab software version 10.

1. open ACD lab software

2. on the ACD/Spec Manager:
a. click [OK] and select folder desired (filename.fid)
b. double-mouse-click on filename.fid and check for the 4 files: fid, log, procpar,
text
c. select fid (it will be highlighted)
d. click [Open]
3. you will see the FID on the ACD screen:

4. check the spectrum parameters:

a. on top toolbar [View] - [Spectrum Parameters]
b. check the parameters list: original points count
c. close window

Fourier Transform

5. the ACD toolbar for processing is composed of the following icons:

[ZeroFilling] [FIDShift] [LinearPred] [Wfunctions] [Fourier Tr.] [Apodization]
6. click on [ZeroFilling]:
a. on the window increase the points count to a larger number than the acquired
original points count, e.g. 31375 (from 13C) to 32768 or 13103 (from 1H) to 16384
(typically fn=2*np, where fn is the point count for FT and np is the acquired
original points)
b. click [OK]
c. observe the change in the FID (there will be a line at the end of it)
7. click on [Apodization]
a. you will see the frequency domain spectrum - i.e. peaks
b. the toolbar changes to:
[] [X] [Apply FT] [Apply PC] [LinearPred] [WFunctions]
c. you can change the window functions to increase signal to noise ratio:
d. click on [WFunctions] and change the window if desired, the options are:
exponential (typical for 1D), Lorentzian-Gaussian, TRAF Function, Sine Bell,
Shifted Sine Bell.
e. you can also directly change the LB (line broadening) of an exponential using the
LB arrows on the toolbar

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8. click on [LinearPred]
a. used to remove artifacts and distortions
b. select Backward check box and change the values to:
i. points to predict - 1 - 2
ii. base points - 5 - 512
iii. coefficient count - 32
c. click on [Apply]
9. click on [] or [X] to finish Fourier transform or to return to FID

Analysis

10. the toolbar will change to:

[PhaseCorr] [BLine Corr] [Peak Picking] [Peak Fitting] [Integration] [Reference]
[Annotation] [Multiplets] [Assignment]
11. click on [PhaseCorr]
a. toolbar changes to:
[AutoSimple] [Auto BL Opt] [Auto Symm] [Mouse Ph] [Fine Tuning] [Options]
b. you can use the arrows to change ph0 and ph1
c. or click on [Mouse Ph] and with the left-mouse-button move peaks up and down
to adjust the phase
d. [Auto Simple] works well for 1D spectra
12. click on [BLine Corr]
a. toolbar changes to:
[Auto] [PeakLevel] [Peak by Peak] [Clear] [Options]
b. click on [Peak Level] and take crossline to level desired in the spectrum and left-
mouse-click to set threshold
c. the chemical shifts will appear on each peak
d. click on [] or [X]
13. click on [Reference]
a. toolbar changes to:
[Auto] [Clear] [Options]
b. on [Options] select reference desired: TMS or solvent (if you had the correct
parameter on you spectrum acquisition, the corresponding solvent will appear on
the “solvent list’
c. or [Auto] - [] or [X]
14. click on [Annotation]
a. use it to label peaks
b. click on a peak and a window will open, type what the desired notation and click
[]
15. click on [Integration]
a. toolbar changes to:
[Auto] [Manual] [Bias Corr] [Delete] [Clear] [Options]
b. use the mouse and click-and-drag around a peak to be integrated
16. click on [Multiplets]
a. toolbar changes to:

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 [Auto] [J-Coupler] [Delete] [Clear All] [Options]
17. on the bottom toolbar click on [Chem Sketch]
a. you can draw your structure on the screen
b. on the bottom toolbar click on [Processor] to return to spectrum, a window will
open and to add the structure to the spectrum select the “attack structure to the
current spectrum” option
18. click on [Assignment]
a. toolbar changes to:
[By Peak] [By Region] [By Multiplet] [Clear]
b. click on atom number of the structure and a move towards the peak to which it is
assigned to (you will see a red line)
c. the assignment will appear on the peak

Report

19. saving as picture files

a. click on [Edit] - [Copy to Clipboard] - [Spectrum]
open a word or power point file and paste spectrum
b. click on [Edit] - [Create Report] - [Standard]
a ChemSketch file opens with the standard report template, you can save the file
in various formats: .cdx, .pdf, .bmp, .gif use [File] - [Save As]
c. click on [Edit] - [Export Report to PDF] - [Standard]
saves files in .pdf format

NMR Facility - KSU

Aug. 2008