title: Biospectroscopy to metabolically profile biomolecular structure: a multistage approach linking computational analysis with biomarkers.
abstract: Biospectroscopy is employed to derive absorbance spectra representative of biomolecules present in biological samples. The mid-infrared region (λ = 2.5 μm-25 μm) is absorbed to give a biochemical-cell fingerprint (v = 1800-900 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, and predictive and mechanistic understanding of cellular behavior. Biospectroscopy is a high-throughput nondestructive 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.
authors.affiliation: Centre for Biophotonics, Lancaster Environment Centre, Lancaster University, Lancaster, United Kingdom.
authors.forename: Jemma G
authors.initials: JG
authors.lastname: Kelly
authors.forename: Jülio
authors.initials: J
authors.lastname: Trevisan
authors.forename: Andrew D
authors.initials: AD
authors.lastname: Scott
authors.forename: Paul L
authors.initials: PL
authors.lastname: Carmichael
authors.forename: Hubert M
authors.initials: HM
authors.lastname: Pollock
authors.forename: Pierre L
authors.initials: PL
authors.lastname: Martin-Hirsch
authors.forename: Francis L
authors.initials: FL
authors.lastname: Martin
mesh_terms: D015415:Biomarkers / Q000032:analysis*; D016000:Cluster Analysis; D019295:Computational Biology / Q000379:methods*; D016002:Discriminant Analysis; D016018:Least-Squares Analysis; D015394:Molecular Structure; D015999:Multivariate Analysis; D025341:Principal Component Analysis; D013057:Spectrum Analysis / Q000379:methods*
chemical_list: D015415:Biomarkers