Interpretation Of FTIR Spectra Research Articles

Characterization of molecular and biomolecular layers on diamond thin films by infrared reflection–absorption spectroscopy

We explore the use of single-bounce infrared reflection–absorption spectroscopy (IRRAS) to characterize molecular and biomolecular layers on doped and undoped diamond thin films on silicon substrates. Experimental measurements of thin layers of poly(methyl methacrylate) (PMMA) as a function of polarization and angle of incidence were used to characterize the intensity, frequency, and symmetry of the vibrational features. Fresnel multilayer reflectivity calculations were used to identify optimized conditions and to understand the observed trends. The measurements were then extended to characterize the nonspecific binding of fibrinogen as a model system. Finally, we present data demonstrating the ability to characterize Escherichia coli antibodies covalently linked to diamond surfaces, including changes in Amide I band due to conformational changes associated with protein denaturation. Our results show that dispersion and reflection effects under different experimental conditions lead to changes in the frequency of the PMMA C O mode and the fibrinogen Amide I band that are comparable to the changes due to different protein conformations. This has significant implications for the use of the Amide I feature to analyze the conformation of proteins on diamond thin film and highlights the utility of Fresnel modeling in the interpretation of FTIR spectra at surfaces.

Water–disaccharides interactions in saturated solution and the crystallisation conditions

This paper reports solubility data and measurements of viscosity of the saturated aqueous solutions of sucrose, maltitol, and trehalose. Likewise, the metastable zone width and velocity of nucleation of the three disaccharides are compared. The narrowest metastable zone is observed for maltitol and the largest for trehalose. Such behaviour is due to a higher affinity of trehalose for water. Moreover, the crystallisation of anhydrous disaccharides in aqueous solution necessitates that hydration water be removed and evacuated from crystal integration surface to the bulk of solution to allow the growth of crystals. This step of disassociation and diffusion of hydration water proves to be the controlling step of the crystallisation process. Structural features at the origin of the differences between the three sugars are studied by FTIR spectroscopy. Modifications of frequencies and intensities of the vibrations around the glycosidic bond are interpreted in terms of conformational flexibility. Arguments like H-bond strength or conformational flexibility of the two monomers around the glycosidic oxygen were evoked as possible explanations of the behaviour of disaccharides. Likewise stability of hydration of the disaccharides is derived from the interpretation of FTIR spectra. These structural features help in interpreting the differences in crystallisation conditions and to hypothesize about the cryoprotective ability of the studied molecules.

Phonon Dispersion in Polyadenylic Acid

A study of the normal modes of vibration and their dispersion in polyadenylic acid based on the Urey–Bradley force field is reported. It gives a better interpretation of FTIR spectra as compared with the valence force field. Characteristic features of dispersion curves such as regions of high density‐of‐states, repulsion, and character mixing of dispersive modes are discussed. Predictive valuzes of heat capacity as a function of temperature are reported.

Interpretation of FTIR Spectra by Principal Components–Artificial Neural Networks

In order to improve the training speed and increase the predictive ability of artificial neural networks, principal component analysis (PCA) and partial least squares (PLS) were introduced to compress the original data. The principal components (PCs) of FTIR spectroscopic data matrix were obtained by PCA and PLS methods respectively, which were used as the inputs of neural networks. Results indicated that improvement was achieved in three aspects when the PCs instead of the original data were input to the networks. First, iterations were distinctly decreased from 8000 to less than 10. Second, computation time was shortened from 34.95 s to less than 1 s. Third, standard error of prediction (%SEP), mean relative error (MRE), and the root mean square error of prediction (RMSEP) decreased by 35% for the singular value decomposition–artificial neural network (SVD‐ANN) and 80% for the nonlinear iterative partial least squares–ANN (NIPALS‐ANN) or so, which means that the predictive ability was improved significantly. In addition, F‐test was introduced to compare the performance of PCA and PLS for compression of original data, and it was shown that the latter model was more efficient. The presented methodologies of variable selection provide a simple and rapid technique for ANN to interpret FTIR spectra accurately and are advantageous to the widespread use of artificial neural networks.