screamlab
Welcome! This is screamlab, a Python package for the evaluation of relaxation processes in multi-spin system observed by SCREAM-DNP (Specific Cross Relaxation Enhancement by Active Motions under Dynamic Nuclear Polarization).
Features
A list of features:
Spectral deconvolution with various possible lineshapes (Gaussian, Lorentzian, Voigtian)
Global fitting of spectra with consistent parameters
Subsequent fitting of peak areas over time with exponential or biexponential behavior, or involving Solomon equations for a more complex fitting.
And to make it even more convenient for users and future-proof:
Open source project written in Python (>= 3.10)
High test coverage
Extensive user and API documentation
Warning
screamlab is currently under active development and still considered in Beta development state. Therefore, expect frequent changes in features and public APIs that may break your own code. Nevertheless, feedback as well as feature requests are highly welcome.
Installation
To install the screamlab package on your computer (sensibly within a Python virtual environment), open a terminal (activate your virtual environment), and type in the following:
pip install screamlab
Quickstart
This section shows how to set up and run a basic analysis workflow using Screamlab with just a few lines of code.
1from screamlab import settings, dataset
2
3props = settings.Properties()
4props.path_to_experiment=r'..\path\to\experiments'
5props.expno = [1,5]
6props.output_folder = r'path/to/output_folder'
7
8ds = dataset.Dataset()
9ds.props= props
10
11ds.add_peak(175)
12ds.start_analysis()
License
This program is free software: you can redistribute it and/or modify it under the terms of the BSD License.