1D spectra module

(still not very stable)
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Contents

Introduction to 1D spectra module
Tutorial for 1D spectra module
Command overview
Zooming

Introduction to 1D spectra module

The file "fit_1D-series.cc" contains some purpose-written functions to evaluate series of 1D spectra for T1 or T2 determination. A baseline correction can be made for the whole series of spectra with interactively determined baseline regions.

Tutorial for 1D spectra module

  1. start with macro command "1D"
  2. The program tries to load a tool *.spT from file. If you do not yet have a data file, press "abort" and load the spectrum you want to evaluate.
    The tool assumes that you have a pseudo-2D spectrum with one real spectral dimension and different T1 or T2 times in the second dimension. Load the real dimension as dimension 1.
  3. In "fit 1D tool commands" click "peaks/baseline". You come to the "show spectrum mode" menu.
  4. click "define baseline". Define baseline regions by pressing the left mouse and releasing it on the other edgge of the region. A box is drawn to label the region.
  5. click "define peaks". Define peaks in the same way.
  6. (You can give peak regions a name by pressing "rename peaks", clicking the left mouse in the peak region, and entering a name. The name is only displayed after redrawing - CTRL-R)
  7. Click "return to main" and then "fit". You are now in "fit mode".
  8. Click "edit times" and enter the delay times of the individual 1D spectra. The number of entries per line is not important.
  9. Click "get all volumes" and "do all fits".
  10. Click "show selected fit" and click on the first peak. Check fits with "show next fit", then "return to fit mode". The display of the fit results are not interactive - if you destroy the display by an expose event or by a attempt to zoom or select, simply press "restore fit".
  11. Write result to a file with "write result". This result file does not have a specific extention.
  12. "return to main" and "write tool" to *.spT. This file saves the peak and baseline regions, and the delay times. The next time you can start reading this file when you call "1D".

Command overview

new spectra file
Change to next spectrum
change offset
Change to a different position in the same spectral file, e.g. if several series of spectra are stored in the same file
peaks/baseline
define baseline
define peaks
Press the left mouse button on side of a new region and release it on the other side.
rename peaks
Click on a peak region with the left mouse button to change the name of this peak
delete area
Click on a peak or baseline region with the left mouse button to remove this region.
next spectrum
previous spectrum
add next/previous spectrum to the display. The scale is not changed.
clear all spectra
clear all spectra from the display
reset
clear all spectra and draw first spectrum in full size
fit
get all volumes
determine the integrals over all peak regions. The linear baseline, that is defined by the two neighbouring baseline regions, is subtracted.
do all fits
calculate exponential fits for all data sets.
show selected fit
Click on a peak to see the corresponding fit. You can change parameters or range of data to manipulate the fit.
edit times
edit delay times [in seconds]. For output, 5 values per line are displayed. For input, any numberper line can be used, but the program will not read past empty lines.
set range
A range of spectra can be selected that is used for the fit. In contrast to the "offset" described below, the connection betweeen spectrum and delay time is not changed by changing the range.
write result
read tool
write tool
read and write data from/to *.spT file, i.e. peak and baseline regions and their names, delay times and volumes, fit parameters ...
exit 1D tool
Leave the tool and close all its windows

Zooming

T_spec_1D_win reads always a complete 1D spectrum from a file, i.e. the lines that it has in memory extend over the whole sweep width. Thus zooming or moving focus changes only the displayed area, but not the memory.