jgmotta98 / spectra-scraper

Automatic extraction of numerical data from a free IR spectra database via integration with WebPlotDigitizer.

Spectra Scraper

Easy to use scraper to batch download infrared spectra from the free website Spectral Database for Organic Compounds (SDBS), extract and store its numerical data into a database (.db file from sqlite3) for data analysis.

How to use

You can access the tutorial here and follow the step by step guide.

The purpose of the spectra scraper is to return a complete spectral_database.db file at the end to be use for any spectral related machine learning training or batch data analysis.

Credits

• Numerical data extraction made with standard WebPlotDigitizer.
• Data extracted from the Spectral Database for Organic Compounds (SDBS).
• Baseline correction (Whittaker smoothing & airPLS) from Z.-M. Zhang, S. Chen, and Y.-Z. Liang, 2010.

License

MIT © Spectra Scraper

spectra-scraper's Issues

Add custom global warning message

Global custom warning messages that displays the time it ended and if it was successful.

Add the automatic extraction feature

A second option to the extraction from the URL. Forcing the selenium package to click the javascript buttons, input the wanted data and store the SDBS number on the csv file automatically.

Improve type-hints

Improve general type-hints and refactor some ugly parts.