The ESTP program is for fitting CEST and DEST NMR experiment.
There are two possible ways to use the program.
Following is a quick tutorial using an example in the directory of examples.
- Using terminal
- go to the directory.
$ cd examples
- make a configure file
% python ../bin/prepare.py data/* > configure.txt
-
Modifiy configure file, which is a dictionary. By choosing on, fitting will be done on those resigues. If off is chosen, the residue will be skipped for the fitting.
-
actual fitting. It will produce "project_name"_result.txt, "project_name".pdf, and "project_name"_data.pdf.
% python ../bin/run.py configure.txt
- for MC run, give an additional argument representing how many MC run will be performed. Follwoing is 100 MC run.
% python ../bin/mcrun.py configure.txt 100
- Using gui
% python ESTP.py
Note that proc_base.py and leastbound.py are copied from nmrglue (https://www.nmrglue.com/) written by Dr.Jonathan J. Helmus. Note that the program was inspired by Dr. Adam Mazur's code ShereKhan Note that Dr. Marta G Carneiro wrote no exchange portion and output part of linear prediction of cest profile.
Please cite
- Marta G Carneiro, Jithender G Reddy, Christian Griesinger, Donghan Lee
Speeding-up exchange-mediated saturation transfer experiments by Fourier transform J Biomol NMR 2015 Nov;63(3):237-44. doi: 10.1007/s10858-015-9985-9.
- To be published.