NMR scriptaholics anonymous

Scripts for processing and fitting NMR data written by Jacob Brady and Rui Huang.

More documentation is on its way...

Still in the stone age...

download the code

cd into top directory and run python setup.py install. Probably best to use a virtualenv!

This should install the package and the executable scripts makeYamlFiles.py and proc_with_yaml.py.

Mainly use for processing bruker PFG diffusion NMR data. First download your data dirs containing your bruker data that you want to batch process into your working directory (assuming each dataset is a pseudo-2D).

Next run makeYamlFiles.py. This should automatically generate an example NMRPipe ft.com script along with a proc.yaml file and gradients.yaml file containing script parameters and gradient values. To get your NMRPipe fid.com file you need to run the bruker command in NMRPipe.

• makeYamlFiles.py
• proc_with_yaml.py
• spec.py - overlay NMR spectra using matplotlib and nmrglue