This paper summarizes the progress achieved over the past fifteen years in applying vibrational (Raman and IR) spectroscopy to problems of medical diagnostics and cellular biology. During this time, a number of research groups have verified the enormous information content of vibrational spectra; in fact, genomic, proteomic, and metabolomic information can be deduced by decoding the observed vibrational spectra. This decoding process is aided enormously by the availability of high-power computer workstations and advanced algorithms for data analysis. Furthermore, commercial instrumentation for the fast collection of both Raman and infrared microspectral data has rendered practical the collection of images based solely on spectral data. The progress in the field has been manifested by a steady increase in the number and quality of publications submitted by established and new research groups in vibrational biological and biomedical arenas.

Max Diem

Milo&#x161; Miljkovi&#x107;

Benjamin Bird

Tatyana Chernenko

Jen Schubert

Ellen Marcsisin

Antonella Mazur

Erin Kingston

Evgenia Zuser

Kostas Papamarkakis

Nora Laver

Applications of Infrared and Raman Microspectroscopy of Cells and Tissue in Medical Diagnostics: Present Status and Future Promises

Fluorescence microimaging and homodyne phase-resolved confocal microspectrofluorimetry were used to monitor the transport of antisense oligonucleotide into cancer MCF7 cells and the subsequent intracellular distribution. Phosphorothioate analog of 15-mer oligoadenylate (dA15) labeled by ATTO 425 was complexed with 5,10,15,20-tetrakis (1-methyl-4-pyridyl) porphyrin (H2TMPyP4) as an uptake-mediating agent. Fluorescence lifetime data within a broad spectral range have revealed properties of both components inside the cell. H2TMPyP4 lifetime inside the cell is not influenced in this malignant cell line, while the lifetime of modified oligonucleotide was found to be slightly shortened.

P. Praus

E. Ko&#x10d;i&#x161;ov&#xE1;

P. Mojzeš

J. Št&#x011B;pánek

F. Sureau

Study of Cellular Uptake of Modified Oligonucleotides by Using Time-Resolved Microspectrofluorimetry and Florescence Imaging

The present paper reports a conformational study of solid-state anhydrous guanine, using vibrational spectroscopy techniques—infrared, Raman, and inelastic neutron scattering—coupled to quantum mechanical methods at the DFT level, both for the isolated molecule and the condensed state. In both cases, the 7H-keto-amino tautomer was found to be the prevalent form, contrary to aqueous solutions and hydrated polycrystalline guanine, where the 9H-keto-amino tautomer is the most favoured species. This paper is a significant contribution for the existing spectroscopic characterization of this purine base, by unambiguously assigning its vibrational spectra.

R. Pedro Lopes

M. Paula M. Marques

Rosendo Valero

John Tomkinson

Luís A. E. Batista de Carvalho

Guanine: A Combined Study Using Vibrational Spectroscopy and Theoretical Methods

Drop-coating deposition Raman (DCDR) spectroscopy was employed to study liposome suspensions. The method is based on a specific drying process on the hydrophobic surface that efficiently accumulates the macromolecular sample in a ring of the edge of the dried drop. We studied liposome suspensions purchased from two sources (Avanti Polar Lipids, Inc. and Sigma-Aldrich, Co.) and prepared under different conditions. Structure of the dried drop substantially depends on the lipid concentration, lipid composition of the sample, and used solvent. Optimal lipid concentration is about 0.3 mg/ml in all cases, asolectin and DSPC suspensions form compact dried drops when dissolved in water and phosphate buffer, respectively. Drying process of the sample drop does not influence the initial phase state (gel or liquid-crystalline) of the studied liposomes excepting DSPC from Sigma-Aldrich, Co.

A. Vodáková

M. Procházka

DCDR Spectroscopy as Efficient Tool for Liposome Studies: Aspect of Preparation Procedure Parameters

Recently FT-IR analysis has been employed to study changes in molecular signatures during embryonic stem cell differentiation. We were interested to find out whether FT-IR spectroscopy could be applied to analyze changes in human skin mesenchymal stem cell (S-MSC) biochemical profile during in vitro neurodifferentiation. S-MSCs were propagated in serum-free medium with EGF and FGF-2 during six weeks. Neural progenitor cell line ReNcell CX (Millipore) was used as a reference cell line. Samples were collected each week and analyzed for neural marker nestin, tubulin βIII, GFAP, and CD271 expression. FT-IR analysis was carried out using microplate reader HTS-XT (Bruker, Germany). Despite the immunophenotype similarity, FT-IR spectroscopy revealed distinct profiles for S-MSC culture and ReNcell CX cells. FT-IR spectra analyses showed changes of protein and lipid concentration during neurodifferentiation and different carbohydrate composition in ReNcell CX and S-MSCs. It was possible to discriminate between S-MSC cultures at different time points during neurodifferentiation. The results of this study demonstrate that FT-IR spectroscopy is more sensitive than conventional immunophenotyping analysis and it has a great potential for the monitoring of the stem cell differentiation status.

V. Parfejevs

M. Gavare

L. Cappiello

M. Grube

R. Muceniece

U. Riekstina

Evaluation of Biochemical Changes in Skin-Derived Mesenchymal Stem Cells during In Vitro Neurodifferentiation by FT-IR Analysis

Microorganisms require water for their metabolic activities. Only a fraction of water in foodstuffs, the so-called free water, is available for this purpose. The amounts of free water previously estimated by two different methods (Frosch et al. (2010), Frosch et al. (2011), and Low (1969)) are compared for aqueous solutions of four electrolytes, NaCl, NH4Cl, Na2SO4, (NH4)2SO4: (i) vapour pressure measurements of the solutions relative to that of pure water (water activities) and (ii) low-wavenumber Raman spectra in the R(&#x3bd;)-representation. For each electrolyte deviations were found between results from the two methods. All water molecules in the illuminated volume contribute to the Raman data. The vapor pressure measurements refer to water molecules at the water/atmosphere interface where surface tension is important. Differences in surface tension for the four electrolytes qualitatively explain deviations between the amounts of &#x201c;free water&#x201d; observed by the two methods.

O. F. Nielsen

M. Bilde

M. Frosch

Water Activity

Raman spectroscopy grows into an essential tool for biomedical applications. Nevertheless, the weak Raman signal associated mainly with biological samples is often obscured by a broad background signal due to the intrinsic fluorescence of the organic molecules present, making further analysis unfeasible. A computational geometry method based on the definition of convex hull is described to estimate the background from Raman spectra of samples with biological interest. The method is semiautomated requiring sample-dependent user intervention. It does not depend, however, on curve fitting, requires no information about background distribution or source, and keeps the original spectral data intact.

Nikolaos Kourkoumelis

Alexandros Polymeros

Margaret Tzaphlidou

Background Estimation of Biomedical Raman Spectra Using a Geometric Approach

Z. mobilis ATCC 29191 and its respiratory knockout mutants, kat-, ndh-, cytB-, and cydB-, were grown under anaerobic and aerobic conditions. FT-IR spectroscopy was used to study the variations of the cell macromolecular composition. Quantitative analysis showed that the concentration ratios—nucleic acids to lipids, for Z. mobilis parent strain, kat-, ndh-, cytB-, and cydB- strains, clearly distinguished Z. mobilis parent strain from its mutant derivatives and corresponded fairly well to the expected degree of biochemical similarity between the strains. Two different FT-IR-spectra hierarchical cluster analysis (HCA) methods were created to differentiate Z. mobilis parent strain and respiratory knockout mutant strains. HCA based on discriminative spectra ranges of carbohydrates, nucleic acids, and lipids allowed to evaluate the influence of growth environment (aeration, growth phase) on the macromolecular composition of cells and differentiate the strains. HCA based on IR spectra of inoculums, in a diagnostic region including the characteristic nucleic acid vibration modes, clearly discriminated the strains under study. Thus it was shown that FT-IR spectroscopy can distinguish various alterations of Z. mobilis respiratory metabolism by HCA of biomass spectra.

R. Rutkis

Z. Lasa

I. Strazdina

N. Galinina

U. Kalnenieks

Application of FT-IR Spectroscopy for Fingerprinting of Zymomonas mobilis Respiratory Mutants

We describe the specific spectral signature of different phospholipids and sphingolipids in the far infrared. Three specific spectral domains have been found: the head group contributions (600 and 480 cm−1); the modes of the torsion motion of the hydrocarbon chains and of the skeleton vibration (460 to 180 cm−1); and the hydrogen-bonding continuum (below 300 cm−1). Marker bands for individual phospholipids are distinguished.

Ruth Hielscher

Petra Hellwig

Specific Far Infrared Spectroscopic Properties of Phospholipids

FT-IR, Raman, and NMR spectra of phenoxyacetic acid and its sodium salt were recorded and analyzed. Optimized geometrical structures of studied compounds were calculated by B3LYP/6-311++<svg style="vertical-align:-0.17554pt;width:23.475px;" id="M1" height="11.9625" version="1.1" viewBox="0 0 23.475 11.9625" width="23.475" xmlns="http://www.w3.org/2000/svg">
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 method. The atomic charges were calculated by Mulliken, NPA (natural population analysis), APT (atomic polar tensor), MK (Merz-Singh-Kollman method), and
ChelpG (charges from electrostatic potentials using grid-based method) methods. Geometric as well as magnetic aromaticity
indices, dipole moments, and energies were also calculated. The theoretical wavenumbers and intensities of IR spectra as well
as chemical shifts in <svg style="vertical-align:-0.0pt;width:17.5px;" id="M2" height="13.775" version="1.1" viewBox="0 0 17.5 13.775" width="17.5" xmlns="http://www.w3.org/2000/svg">
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characteristics of these molecules.

M. Samsonowicz

E. Regulska

W. Lewandowski

Spectroscopic (FT-IR, Raman, NMR) and DFT Quantum Chemical Studies on Phenoxyacetic Acid and Its Sodium Salt

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Journal of Spectroscopy

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