Biospectroscopy to metabolically profile biomolecular structure:a multistage approach linking computational analysis with biomarkers

Biospectroscopy is employed to derive absorbance spectra representative of biomolecules present in biological samples. The mid-infrared region (λ = 2.5 μm – 25μm) is absorbed to give a biochemical-cell fingerprint (ṽ = 1800 cm-1 – 900 cm-1). Cellular material produces complex spectra due to the variety of chemical bonds present. The complexity and size of spectral data sets warrant multivariate analysis for data reduction, interpretation and classification. Various multivariate analyses are available including principal component analysis (PCA), partial least squares (PLS), linear discriminant analysis (LDA) and evolving fuzzy rule-based classifier (eClass). Interpretation of both visual and numerical results facilitates biomarker identification, cell-type discrimination, prediction and mechanistic of cellular behaviour. Biospectroscopy is a high-throughput non-invasive technology. A comparison of biomarkers/mechanistic knowledge determined from conventional approaches to biospectroscopy coupled with multivariate analysis often provides complementary answers and a novel approach for diagnosis of disease and cell biology