TY - JOUR

T1 - Overview of the use of theory to understand infrared and Raman spectra and images of biomolecules: colorectal cancer as an example

A1 - Piva,J. A. A. C.

A1 - Silva,J. L. R.

A1 - Raniero,L.

A1 - Martin,A. A.

A1 - Bohr,Henrik

A1 - Jalkanen,Karl J.

AU - Piva,J. A. A. C.

AU - Silva,J. L. R.

AU - Raniero,L.

AU - Martin,A. A.

AU - Bohr,Henrik

AU - Jalkanen,Karl J.

PB - Springer

PY - 2011

Y1 - 2011

N2 - 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.

AB - 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.

KW - Linear discriminant analysis

KW - Principal component analysis

KW - Raman

KW - Infrared

KW - Colorectal cancer diagnosis

KW - Raman imaging

KW - Cluster analysis

KW - Infrared imaging

KW - Image generation

KW - Statistical methods

KW - First principles

KW - Molecular mechanics

U2 - 10.1007/s00214-011-1063-0

DO - 10.1007/s00214-011-1063-0

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

IS - 4-6

VL - 130

SP - 1261

EP - 1273

ER -