NMR Utility Transform Software Acorn NMR, Inc. Free Student

2/4/10
NUTS
Free Student Download & License:
NMR Utility Transform Software
Acorn NMR, Inc.
Livermore, CA
Acorn NMR, Inc.
Livermore, CA
Program Basics
Program Basics: NMR Processing
If data is saved as an .fid, opened file looks like this:
Peak data is scaled with scroll bar, < and >, Page Up/Down
Base level
>ga or menu, opens a
saved file either as an
fid or processed NMR
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To convert fid to a
useable NMR, type:
>ft
<ENTER>
Program Basics
2-letter keyboard commands, same as menu commands
<ENTER> to execute commands if necessary
WIN: Press left mouse button to display frequency at bottom of screen
(MAC: single button)
If data is missing a labeled x axis:
To add axis,
type: >axis ppm
<ENTER>
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Subroutines: (Phasing, Baseline, Zoom,
Integration, etc.)
• Watch status bar
• Letter keyboard commands
• Mouse function varies with subroutine
• Exit with <ENTER> key
• Don’t use buttons!
Phasing with NUTS
Start with QP – quick automatic phasing
Touch up phasing with one of the manual, mouse-driven phase routines
Manual phasing with mouse
Left and right mouse buttons apply zero-order and 1st- order correction
PH – Do this on full spectrum
Set pivot point – place cursor and type P
Zero-order correction with left button
Adjust peak at pivot point
First-order correction with right button to
phase the rest of the spectrum
Exit subroutine with <ENTER> key
Baseline correction of the spectrum
Baseline correct the FID – BC
to prevent “center glitch”
Distortion can be combination of
DC offset between real and
imaginary FIDs
DC offset – removed by BC
Linear tilt – removed by BC
Higher order roll – polynomial
Best method of correction is dependent on
characteristics of each spectrum
Offset creates glitch
BC removes glitch
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Poor baseline may be most apparent when viewing the
integral – if it isn’t flat, the baseline isn’t at zero.
QB (Quick polynomial Baseline correction) works in most cases,
especially if peaks are sharp and signal-to-noise is good.
More baseline correction features are available; see Help
Zoom subroutine
Automatic Integration – AI
Enter Zoom by:
1.  View/Zoom menu
2.  keyboard command ZO, or
3.  Double-click left mouse button
Integrates all peaks above Minimum Height (MH) threshold
Sets smallest integral to 1.0
•  <ENTER> to exit Zoom
•  Ctrl-F for full display, Ctrl-E for
expanded display
•  In Zoom, select zoom region by
pressing and holding left mouse
button, and wipe across chosen
region
•  Avoid single-click of left mouse
button (this selects a region
consisting of a single data point)
•  Right mouse button toggles
between full and expanded displays
If full spectrum is displayed, AI clears previous integrals before integrating
If expanded region is displayed, AI appends integrals to a growing list,
allowing successive selected regions to be integrated to create a complete
integral list. Scaling is not re-set for successive regions.
Works best for spectrum with well-resolved peaks and no impurities
Manual integration
ID subroutine, exit with <ENTER>
Scaling the integral vs. scaling the spectrum
Correct the baseline, not the integral!
Define start and stop points for each sub-integral by left mouse clicks
Assign a convenient value to one of the sub-integrals with V key
The scaling factor remains until explicitly changed, regardless of scaling.
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Whether created automatically or manually:
Integrals remain after exiting ID subroutine
Toggle on/off display of integrals with Ctrl-I (or Tab key)
Integral regions remain defined when you open a new data file
Integral regions are saved with the data
User chooses whether or not integrals are read in when the file is
opened at later date
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Peak Picking - PP
Set threshold (minimum height) with cursor and M key
or type MH
Each PP operation replaces previous peak list
Peak list is automatically copied to the clipboard
Peaks outside current display region are not selected
Toggle on/off peak labels with Ctrl-P or from View menu
Labels remain when you open a new data file
Peak list is saved with the data
User chooses whether or not peak labels are read in when the file
is opened at later date
Printing
Copying to Word or PowerPoint
PL
From inside some subroutines, command is just P
Options found in the Edit menu
Bitmap
“Metafile” – vector drawing; usually better quality
WYSIWYG – What You See Is What You Get
For historical reasons, there are several variations of Metafiles
Print setup dialog box appears only the first time you print
Enhanced Metafile works best in most cases
Best choice of parameters depends on starting and final size of
image
Details can be found in Help file and manual
Enhanced metafile – probably fine for most needs
If you shrink the figure, text (axis numbers) may get too small to read
Enhanced metafile created with macro
Set colors to black, increased font size
When size is reduced, numbers still readable
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Putting structures on screen - MetaObjects (MO) subroutine
Paste structure from clipboard or import Windows Metafile
(.wmf)
If imported from a file, a “pointer” to that file will be saved when
the data file is saved, so can be recalled later
Can create, move, re-size multiple objects
Can also be used to create inset plots, but Inset Plot routine (IS)
usually gives better results
The End
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