Getting Started
One NMR data file can be opened at a time. Opening a new file replaces the current file. Be sure to save your work before opening a new file!
Commands are not executed until <ENTER> is typed. Commands are not case-sensitive. As characters are typed, they are displayed on the gray status bar at the bottom of the window. Some commands allow arguments to set options related to execution of the command. Where applicable, menu items list the corresponding keyboard command. Helpful hints are displayed on the status bar when the mouse is rested on items in the menus.
The vertical scale of the spectrum is adjusted with the up/down arrow keys, or the < and > keys, or with the mouse wheel. Larger changes can be made with Page UP and Page Down keys. The cursor can be used to display peak frequency information.
Files in NUTS format can be opened with GA. This includes the current (type 3) data format and also previous NUTS formats (type 1 and 2). Files in their native spectrometer format must be opened with IM. Both commands are available from the File menu. Currently, the supported formats are JEOL Delta; Varian; QE; GE Medical Systems; and Bruker X-Win, TopSpin, and Aspect 3000 files.
A series of commands can be executed using macros.
Preferences - customized settings are saved in a text file called wxNUTS.ini.
The program is structured with a "base" level and subroutines. Subroutines include:
Fix Baseline and segmental baseline correction - interactive polynomial baseline correction (requires 1D or Full version)
Define Peaks - peak picking
Integrate
Line Fitting - fit a series of Lorentzian/Gaussian peaks to the experimental spectrum (requires 1D or Full version)
Notes - add text annotations to the spectrum
Phase - phasing with the mouse
View - to view slices of arrayed or 2D data; use Right and Left arrow keys to step through slices
Stacked Plot of 2D data
Inset plots
Zoom - expand the spectrum; also, set chemical shift reference
Buffers - display multiple 1D spectra for comparison (requires 1D or Full version)
Spectrum simulation from shifts and coupling constants
Relaxation and kinetics analysis
While in subroutines, commands are single-letter commands executed immediately, not requiring <ENTER> to be executed. The name of the subroutine is printed on the gray status bar at the bottom of the window. Type <ENTER> to exit the subroutine and return to the base level.
Intensity and Contour Plots of 2D data are not subroutines, but rather an alternate display mode. 2-letter commands, with <ENTER> are still active, as in the Base (1D) level. The command to exit the 2D mode, and return to 1D, is 1D (rather than <ENTER>, as is done with subroutines).
A Data Table can be displayed on the screen, into which spectral data such as chemical shifts, splittings and assignments, can be entered.
For 2D data (or arrays of 1D data), it is important to keep in mind whether a command will be applied only to the currently displayed slice, or to all slices in the data. Many commands, by default, act on all slices. This includes apodization functions, FT and manual phasing. Conversely, auto-phase (AP, QP and QA) is applied to only to the currently displayed slice. Several commands accept an argument, "this", to indicate that the command should be applied only to the currently displayed slice. Commands having this option are:
BC
FT (also other transforms, HT, IT)
II
LS and RS
MC and M2
PE
PH
PS
RD
RI
SR
2D data must be processed differently depending on how it was acquired (magnitude, hypercomplex, tppi, states-tppi or echo-antiecho). See description.
See command list.
Differences from NUTS
Last updated: 2/2/08