https://github.com/yongrenjie/hsqc-cosy-paper

WIP last paper from my PhD
https://github.com/yongrenjie/hsqc-cosy-paper

Last synced: 3 days ago
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WIP last paper from my PhD

• Host: GitHub
• URL: https://github.com/yongrenjie/hsqc-cosy-paper
• Owner: yongrenjie
• Created: 2024-02-04T23:55:08.000Z (10 months ago)
• Default Branch: main
• Last Pushed: 2024-03-25T00:23:57.000Z (8 months ago)
• Last Synced: 2024-03-25T17:15:55.172Z (8 months ago)
• Language: TeX
• Size: 23.3 MB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# hsqc-cosy-paper

Repository for a final paper from my PhD.

The paper itself (both main text and SI) is in the `hcosy.pdf` file.

## Scripts and raw data

Raw NMR data used for the paper can be downloaded from this GitHub release: https://github.com/yongrenjie/hsqc-cosy-paper/releases/tag/data.

(Look for the `hcosy_raw.zip` file.)

Scripts used to plot figures can be found in the `figures` subdirectory of the repository.

Instructions to run them are as follows:

1. Download the data and unzip it.

1. Set up a Python virtual environment with the appropriate dependencies:

   ```

   python -m venv venv

   source venv/bin/activate

   python -m pip install -r requirements.txt

   ```

1. Point the `$nmrd` environment variable (note: lowercase not uppercase) to the unzipped directory.

1. The scripts should now run without errors.

   NOTE: there will be lots of warnings from seaborn about keyword arguments that will be deprecated.

   This does not stop the scripts from working!

   In `aptenodytes==0.2` the version of `seaborn` is pinned to 0.13.x so as long as you managed to install that it should never use a version of `seaborn` that is too new.