A statistical machine learning approach linking molecular conformational changes to altered mechanical...

This article develops statistical machine learning models to predict the mechanical properties of skin tissue subjected to thermal injury based on the Raman spectra associated with conformational changes of the molecules in the burned tissue. Ex vivo porcine skin tissue samples were exposed to controlled burn conditions at 200 °F for five different durations: (i) 10s, (ii) 20s, (iii) 30s, (iv) 40s, and (v) 50s. For each burn condition, Raman spectra of wavenumbers 500-2000 cm^-1 were measured from the tissue samples, and tensile testing on the same samples yielded their material properties, including, ultimate tensile strain, ultimate tensile stress, and toughness. Partial least squares regression models were established such that the Raman spectra, describing conformational changes in the tissue, could accurately predict ultimate tensile stress, toughness, and ultimate tensile strain of the burned skin tissues with R² values of 0.8, 0.8, and 0.7, respectively, using leave-two-out cross validation scheme. An independent assessment of the resultant models showed that amino acids, proteins & lipids, and amide III components of skin tissue significantly influence the prediction of the properties of the burned skin tissue. In contrast, amide I has a lesser but still noticeable effect. These results are consistent with similar observations found in the literature on the mechanical characterization of burned skin tissue.