Analysis of time resolved spectra using a deep Spectrosopy Kinetic Analysis Network (deepSKAN) and Global/Target Analysis. If this package contributes to a scientific publication, please acknowledge this by citing https://doi.org/10.1021/acs.jpcb.0c04299

• This package is meant to be installed with pip: pip install .

The versions specified in requirements.txt are known to work, newer versions will probably be fine but have not been tested

• Python 3.6
• keras (using tensorflow backend)
• networkx
• numpy
• scipy
• matplotlib

In the examples folder, there are three different ways this package can be used:

• Training: Trains a resNet-like CNN on synthetic training data generated on the fly.
• Complete Analysis: Predicts model using neural network, then performs GTA with predicted model.
• Suggestion: gives suggestions about possible pathways. this is implemented as a webinterface.

Basic descriptions of every function are included in their docstring.