Spectral Algorithm Prototype

Selective filtering of spectral bands based on user-defined parameters.
Correlation of inputted FT-IR spectra bands with the database to find the most similar compounds.
Outputs a report with informative graphs and tables in *.pdf indicating the five most similar compounds.

How to use

Use the database returned from the Spectra Scraper to feed the algorithm. Use a *.csv file to input the FT-IR spectral data.

Modify all paths accordingly on config.py. Run main.py.

Credits

Baseline correction (Whittaker smoothing & airPLS) from Z.-M. Zhang, S. Chen, and Y.-Z. Liang, 2010.

License

MIT © Spectral Algorithm Prototype