Development of automatic application of betsi¹ to a directory of isotherms (working directory, ./). Hopes to make use of betsi more convenient. Works on Linux, (Rocky Linux 9.1 (Blue Onyx) x86_64) no idea on other systems. I hope it is useful to the adsorption community.

Installation

• Follow instructions to install betsi-gui in a conda virtual environment.
• Activate venv.
• clone this repo.
• cd into the cloned repo, and do pip install .

Basic use

Running autobetsi from the command line in a directory runs betsi on the contents of that directory. Initial parameters;

Parameter	Value
'max_perc_error'	20.0
'min_num_pts'	10
'min_r2'	0.995
'use_rouq1'	True
'use_rouq2'	True
'use_rouq3'	True
'use_rouq4'	True
'use_rouq5'	False

If an isotherm throws an exception, this typically means that a BET area cannot be found with the current conditions. Any such files are added to a list of exceptions, then reattempted with iteratively reduced 'min_num_points' until a result is achieved.

Finally, for convenience results are tabulated for each analysis present in ./betsi/

You can test it on isotherms in ./csv/. These are copied from betsi-gui.

Advanced

The functions in autobetsi.py can be imported and used in further scripts.

TODO

• betsi is picky about isotherms. Make cleaning/conversion function. Expand cleaning function!
• Allow use of tags from commandline.
• Silence betsi's warnings from seaborn, matplotlib etc.
• Give up less hard; standard autobetsi to try combinations of iteratively looser parameters instead of just reducing 'min_num_points'. Requires logical progression, and minimum strictness.
• Threading ???

Footnotes

1. Osterrieth, Johannes WM, James Rampersad, David Madden, Nakul Rampal, Luka Skoric, Bethany Connolly, Mark D. Allendorf et al. "How reproducible are surface areas calculated from the BET equation?." Advanced Materials (2022): 2201502. ↩