ProSpecPy: Processing FTIR Spectroscopy Data


Elizabeth Phillips, Postdoctoral Scientist, Vincent Group @ Oxford University

SSEC Engineers

Anshul Tambay, Technical Program Manager 

Hydrogenases are a group of enzymes that catalyze the reversible reduction of protons to hydrogen. They are extremely efficient, with turnover frequencies that rival the most efficient metal catalysts (Pt or Pd), using earth abundant metals (Ni or Fe) at their active sites. As such, hydrogenases have attracted attention as inspiration for catalyst design in scaled-up alternative fuel development. SSEC is working with researchers from Oxford University’s Vincent Research Group to understand aspects of hydrogenases that contribute to their high reactivity to inform catalyst design for small molecule activation, with implications for scaled-up hydrogen energy.  

Researchers who use Fourier Transform infrared (FTIR) spectroscopy to investigate catalytic mechanisms of enzymes spend a significant amount of time in processing data. At present, the data processing workflow for Dr. Vincent’s group at Oxford takes 3 person hours per sample, 1.5 hours per researcher, with 2 people processing the data to ensure accuracy. 

SSEC is working to create a Python package, ProSpecPy, which streamlines and automates data processing of FTIR spectroscopy data. The resulting package will save researcher time and offer a standardized, easily documented, and reproducible workflow for the manipulation of these data, including Jupyter Notebook tutorials. Students from UW’s graduate course Software Engineering for Molecular Data Scientists will contribute to development.  

The package represents community-driven project, one developed, tested, and kept up to date by scientists working with spectroscopic data in labs across the world. In including the community as contributors, SSEC hopes to satisfy the needs of a diverse group of scientists, not limited to those studying hydrogenases.