Computer Assisted Examination of Infrared and Near Infrared Spectra to Assess Structural and Molecular Changes in Biological Samples Exposed to Pollutants: A Case of Study

We present a computer assisted method for the examination of the structural changes present in the probe organism Vicia faba exposed to inorganic arsenic, detected by means of Fourier transform infrared (FTIR) and Fourier transform near infrared (FTNIR) spectroscopy. Like the common ecotoxicological tests, the method is based on the comparison among control and exposed sample spectra of the organisms to detect structural changes caused by pollutants. Using FTIR spectroscopy, we measured and plotted the spectral changes related to the unsaturated to saturated lipid ratio changes (USL), the lipid to protein ratio changes (LPR), fatty and ester fatty acid content changes (FA), protein oxidation (PO) and denaturation, and DNA and RNA changes (DNA-RNA). Using FTNIR spectroscopy, we measured two spectral ranges that belonged to hydrogen bond interactions and aliphatic lipid chains called IntHCONH and Met1overt, respectively. The FTIR results showed that As modified the DNA-RNA ratio and also caused partial protein denaturation in the Vicia faba samples. The FTNIR results supported the FTIR results. The main advantage of the proposed computational method is that it does not require a skilled infrared or near infrared operator, lending support to conventional studies performed by toxicological testing.