Spectral Analysis in Astrobiology

We calculate Raman spectra by time-dependent density functional theory (TDDFT) using commercial quantum chemistry software for our membrane SABERS projects.  The calculated spectra are surprisingly accurate for molecules as large as cholesterol (74 atoms).  One field that could benefit from accurately predicted Raman spectra is Astrobiology, where Raman spectroscopy is used to detect possible organic biosignatures.  Our initial investigation is on the anthraquinones, a class of molecules used by some extremophile organisms to absorb UV radiation.  We found excellent agreement between the calculated and purified powder spectra of parietin, emodin, and chrysophanol.