Tutorial: Extract binding isotherms from unprocessed Agilent (Varian) FID
The example is a titration example of Varian format.
In each folder (e.g. 1.fid
), there are just 4 files, which are fid
,
log
, procpar
, and text
, which are not processed.
1. (optional) make X axis file
create an x-axis.conc
using any text editor in the following format:
0.0
0.25
0.5
1.0
1.33
1.67
1.75
2.0
2.5
3.0
4.0
2. Do PCA on FID series
- Launch
trendmaingui
, pressBrowse
button ofdir
textbox to select all folders. - Note don't change
file
textbox as in the A simple example because the Agilent and Topspin data formats are directories, whilefile
is used to choose single files.
- Set
type
asagilentfid
,scaling
asauto
, xunit asequivalence
, and readx-axis.conc
file usingxaxis
text box. For the FID data,solventfilter
could be applied to suppress solvent peaks. Here the defaultGaussian
is used. - Press the 'Start' button, the html report will be generated if
report
option is turned on.
3. Reconstruct Agilent FID using only the first component
- Luanch and run
trendreconstructgui
using default parameters, - A subfolder named as
reconst
(which is defined by theoutput
option) is generated. The subfolder contains the reconstructed FID series with the same names of input files. They can be processed as the normal Agilent FID data. - The original
1.fid
has the spectrum as (processed by NMRPipe):
- The reconstructed
1.fid
has a similar but different spectrum (processed by NMRPipe using the same NMRPipe scripts).
- You can also visualize the reconstructed FIDs directly by choosing
export
format asPNG
.
- Then a series of PNG images named as
reconstX.png
will be generated. For example,reconst1.png
is shown as: