LLWP - Luis' Loomis-Wood Program

LLWP allows you to efficiently and confidently assign (typically rotational or rovibrational) spectra by relying on Loomis-Wood plots.

A quickstart guide is given down below. For more information see LLWP's website.

If you want to acknowledge LLWP, please cite the paper LLWP - A new Loomis-Wood software at the example of Acetone-13C1.

Feel free to contact me in case of any problems or for feature requests.

Quickstart Guide

The preferred way to install LLWP is via Python's package manager pip. Run the following command in a terminal to install LLWP:

pip install llwp

After installing LLWP via pip you can run it from any terminal by simply running

llwp

To see and assign your first series

  1. open your spectrum and prediction files via drag and drop or Files > Add Files
  2. specify the correct reference series in the Reference Series window
  3. choose the fitfunction under Fit > Choose Fit Function
  4. select the area around the experimental peak with the mouse to fit the data

ASAP Mode

To start the ASAP mode of LLWP run

asap

To see and assign your first cross-correlation peaks

  1. open your spectrum, *.egy, and *.cat file via drag and drop or Files > Add Files
  2. specify the correct energy levels in the ASAP Settings window
  3. specify the correct unit conversion factor for the *.cat file in the Units Cat File field (e.g. 3.335641e-05 for *.cat file in MHz and *.egy file in wavenumbers)
  4. press Calculate Cross Correlation
  5. choose the fitfunction under Fit > Choose Fit Function
  6. select the area around the experimental peak with the mouse to fit the data

Project links

Key dates

PyPI data
Data sourced directly from PyPI's database.
  • Released:
Newer release available (2.1.0)

1 maintainer

PyPI data
Data sourced directly from PyPI's database.
Avatar for Ltotheois from gravatar.com Ltotheois

Credits

Author: Luis Bonah

License

GNU General Public License v3 (GPLv3)

Requires

Python >=3.7

Provides Extra

dev

Tags

LLWP Loomis-Wood Plots Spectroscopy

Classifiers

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