The zip file contains AMSS software. To install the software you would need to clone or download the .zip file to desired directory and unzip the content. The directory is setup so that the iPython notebooks will fir the pretrained model for the desired dataset.
There are 4 notebooks available to run 4 models on the dataset located in the ./featurecreature folder Aglilent_AMS_version1-HILIC_mi-alldata.ipynb Aglilent_AMS_version1-HILIC_plus-alldata.ipynb Aglilent_AMS_version1-RP_mi-alldata.ipynb Aglilent_AMS_version1-RP_plus-alldata.ipynb for ideal outcomes these notebooks should be run through Jupyter.
The new datasets to test the models should replace the test files in ../Data directory of the main AMSS directory
AMSS_2.7_test.txt (for methods at 2.7 pH) AMSS_9.2_test.txt. (for methods at 9.2 pH)
the name of the files can be changed in the main Jupyter notebook to customize the input files as needed. if you need assistance contact Kunal Poorey ([email protected]) if needed.
Copyright 2022 National Technology & Engineering Solutions of Sandia, LLC (NTESS). Under the terms of Contract DE-NA0003525 with NTESS, the U.S. Government retains certain rights in this software