Theoretical Chemistry Accounts

, Volume 130, Issue 4–6, pp 1261–1273 | Cite as

Overview of the use of theory to understand infrared and Raman spectra and images of biomolecules: colorectal cancer as an example

Regular Article


In this work, we present the state of the art in the use of theory (first principles, molecular dynamics, and statistical methods) for interpreting and understanding the infrared (vibrational) absorption and Raman scattering spectra. It is discussed how they can be used in combination with purely experimental studies to generate infrared and Raman images of biomolecules in biologically relevant solutions, including fluids, cells, and both healthy and diseased tissue. The species and conformers of the individual biomolecules are in many cases not stable structures, species, or conformers in the isolated state or in non-polar non-strongly interacting solvents. Hence, it is better to think of the collective behavior of the system. The collective interaction is not the simple sum of the individual parts. Here, we will show that this is also not true for the infrared and Raman spectra and images and that the models used must take this into account. Hence, the use of statistical methods to interpret and understand the infrared and Raman spectra and images from biological tissues, cells, parts of cells, fluids, and even whole organism should change accordingly. As the species, conformers and structures of biomolecules are very sensitive to their environment and aggregation state, the combined use of infrared and Raman spectroscopy and imaging and theoretical simulations are clearly fields, which can benefit from their joint and mutual development.


Infrared Raman First principles Molecular mechanics Statistical methods Principal component analysis Linear discriminant analysis Cluster analysis Infrared imaging Raman imaging Image generation Colorectal cancer diagnosis 



Kohn–Sham density functional theory


Principal component analysis


Linear discriminant analysis


Atomic polar tensor


Vibrational absorption




Raman scattering



JAAC Piva, JLR Silva, L Raniero, AA Martin and KJ Jalkanen would like to thank the Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq), the São Paulo Research Foundation (FAPESP), Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), and the Universidade do Vale do Paraíba (UniVaP) for financial and infrastructure support. KJ Jalkanen and AA Martin would like to thank the Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) for FAPESP grant: 2009/16782-2 which allowed Dr. Jalkanen to visit the Laboratory of Biomedical Vibrational Spectroscopy, LEVB, at the Universidade do Vale do Paraíba (UniVaP) for the period from June 2010 to May 2011, during which time a majority of the experimental work was undertaken at the LEVB. KJ Jalkanen and HG Bohr would like to thank the Danish National Research Foundation, DG, for the funding to establish the Quantum Protein Center, QuP, in the Department of Physics at the Technical University of Denmark, DTU. Finally KJ Jalkanen would like to thank the German Cancer Research Center (DKFZ) for his stipendium to work in the Division of Functional Genome Analysis at the DKFZ in Heidelberg, and the Deutscher Akademischer Austausch Dienst (DAAD) for providing affordable Krankenversicherung (health insurance) for him during his Aufenthalt (stay) in Heidelberg, Germany at the DKFZ.


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Copyright information

© Springer-Verlag 2011

Authors and Affiliations

  • J. A. A. C. Piva
    • 1
  • J. L. R. Silva
    • 1
  • L. Raniero
    • 1
  • A. A. Martin
    • 1
  • H. G. Bohr
    • 2
  • K. J. Jalkanen
    • 1
    • 2
    • 3
  1. 1.Laboratory of Biomedical Vibrational SpectroscopyInstitute of Research and Development, Universidade do Vale do Paraíba, UniVaPSão PauloBrazil
  2. 2.Department of Physics, Quantum Protein Center, QuPTechnical University of DenmarkKgs. LyngbyDenmark
  3. 3.Division of Functional Genome AnalysisGerman Cancer Research Center (DKFZ)HeidelbergGermany

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