Hydrogenase FTIR Data Processing

Pure Python code attempting to replicate and package the following data processing steps:

The manual process in OPUS:

• Subtract water vapour (subtract a “reference” water vapour spectra)
• Cut data range to area of interest

These files are then imported into Origin as .dpt files to:

• Plot data
• Take second derivative (of Y-variable, absorbance) and plot
• Add individual points to define baseline – an iterative and subjective process relying on points identified from the second derivative plot
• Fit peaks from your baseline-subtracted plot

Current Status: 12/12/23

First Step Replicated in opus_import.ipynb, using subtraction algorithm found in vaporfit.ipynb

Data Files can be found in opus_files folder, with plots in the output_plots folder

Current Status: How to Use Codespaces 2/23/24

• Bring in data to data folder
• Create or edit notebook for work on proof of concept. Create .py for work on function.
• Click play on Notebook cell, and select notebook kernel from Python envs at top of screen
• Begin development
• Commit changes
• Submit PR
• Once PR is approved, delete branch