3flex-fit is an automated transient uptake fitting tool in a Jupyter Notebook. This tool is associated with the following article authored by Florencia A. Son, Brandon C. Bukowski, Timur Islamoglu, Randall Q. Snurr, and Omar K. Farha. A link to the article in Chemistry of Materials can be found here: https://doi.org/10.1021/acs.chemmater.1c02462
3Flex-Fit was written for Python 3.7.12 using Jupyter Notebooks (https://jupyter.org/). Our tool was designed using Jupyter to make it easier to see intermediate steps in the fitting process, promote transparency when other groups make modifications, and improve code readability. The code has been annotated and place in separate blocks to help diagnose issues. Th Jupyter notebook can be downloaded directly from this repository and opened using Anaconda or Jupyter, using any operating system.
If you found 3flex-fit useful for your work, please cite our article in Chemistry of Materials: 10.1021/acs.chemmater.1c02462
In addition, please cite the articles below from Brandani and coworkers that developed the mathematical models:
10.1023/A:1008831202564 (Brandani; Adsorption; 1998)
10.1016/j.micromeso.2019.01.015 (Brandani et al.: Microporous Mesoporous Materials, 2019)
10.1016/j.seppur.2020.116862 (Brandani et al.: Separation and Purification Technology, 2020)