EC-MS dataset of electrocatalytic transformations of butane on Pt

This distribution provides the code and reference data for the manuscript of "Understanding the interplay between electrocatalytic C(sp3)‒C(sp3) fragmentation and oxygenation reactions".

The code can be excecuted using Python version 3.8. 

Data

The distribution includes an .xlsx file with reference mass spectra data and experimental data in .tsv format.

Usage

1. Ensure Python 3.8 and Jupyter Notebook are installed.
2. Execute each cell in the notebook example.ipynb. A pop-up window will prompt you to upload your experimental mass spectra data; select your file accordingly. The cells are organized as:
   1. Load Data: This step loads the reference spectra data.
   2. Preprocess Data: This step removes background signals and smooths the signal.
   3. Optimization: This step uses constrained least squares optimization to reconstruct spectra and predict flux.
   4. Plot: This step displays the spectra reconstruction and flux prediction.
   5. File Output: This step saves the predicted flux and reconstructed spectra to files.