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
- open your spectrum and prediction files via drag and drop or Files > Add Files
- specify the correct reference series in the Reference Series window
- choose the fitfunction under Fit > Choose Fit Function
- 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
- open your spectrum, *.egy, and *.cat file via drag and drop or Files > Add Files
- specify the correct energy levels in the ASAP Settings window
- 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)
- press Calculate Cross Correlation
- choose the fitfunction under Fit > Choose Fit Function
- select the area around the experimental peak with the mouse to fit the data
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Release files for llwp 2.1.1
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| File | Size | Uploaded | Provenance | |
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|---|---|---|---|---|
| llwp-2.1.1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 921.5 kB
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