Spectral origin

The close correspondence of the DNA absorption spectrum with that of a mixture of mononucleotides of the same composition illustrates the weak nature of the interactions between neighboring purine and pyrimidine bases guanine (G), cytosine (C), adenine (A), and thymine (T) at an interplanar separation of 3.36 A in the unexcited double-helical configuration. On the other hand the structureless fluorescence band of (calf-thymus) DNA is red-shifted by 3500 cm-1 from the fluorescence spectral origin of the mononucleotides it closely resembles the fluorescence spectrum of the dinocleotide ApT (and of poly dAT) and is accordingly identified131 with the fluorescence... 

Table 1 illustrates such a division together with a nominal assignment of spectral origin by species and physical phenomenology... 

Again, in HR-CS AAS these problems are essentially nonexistent for the same reasons as given above. Firstly, because of the relatively constant, very intense emission of the primary radiation source, there are no more weak lines that is, the same high SNR will be obtained on all analytical lines, regardless of their spectral origin. The only factors that will have an influence will be the absorption coefficient and the population of the low excitation level in case nonresonance lines are used. Secondly, because of the high resolution of the monochromator, and the visibility of the entire spectral environment of the analytical line in HR-CS AAS, potential spectral interferences can easily be detected, and in addition cannot influence the actual measurement, except in the rare case of direct line overlap. However, even in this case, HR-CS AAS provides an appropriate solution, as discussed in the previous section. 

The frequencies, (+ and for the two transitions (Am = 1) are centred about the spectral origin, and are defined within the respective regions of 1 and -1 2. Thus, the lineshape of the powder pattern is... 

In these studies, the spectral origin (0-0 transition) of the Si excited state... 

FIGURE 2. Diagram of typical spectral origins in biological dielectrophoresis. The effective dielectric constant of a living cell in an aqueous medium of very low conductivity is observed to display a variation with the applied frequency such as shown. 

Table 4.2. Comparison of the energies of dissociation of thermal origin and spectral origin for halogens (in kJ/mol) [EMS 51]...

Once again Warshel introduced a qualitatively new development. In principle, the consistent force field deals with one electronic state in the QCPP/PI Tr-excitatlons enter, and excited states can be studied with methods developed on data for the groundstate plus a few parameters of spectral origin. 

Shukla, M.K. and Leszczynski, ). (2006) Spectral origins and ionization potentials of guanine tautomers theoretical... 

Fast Fourier Transformation is widely used in many fields of science, among them chemoractrics. The Fast Fourier Transformation (FFT) algorithm transforms the data from the "wavelength" domain into the "frequency" domain. The method is almost compulsorily used in spectral analysis, e, g., when near-infrared spectroscopy data arc employed as independent variables. Next, the spectral model is built between the responses and the Fourier coefficients of the transformation, which substitute the original Y-matrix. 

Multivariate data analysis usually starts with generating a set of spectra and the corresponding chemical structures as a result of a spectrum similarity search in a spectrum database. The peak data are transformed into a set of spectral features and the chemical structures are encoded into molecular descriptors [80]. A spectral feature is a property that can be automatically computed from a mass spectrum. Typical spectral features are the peak intensity at a particular mass/charge value, or logarithmic intensity ratios. The goal of transformation of peak data into spectral features is to obtain descriptors of spectral properties that are more suitable than the original peak list data. 

Owing to the original determination from uv—vis spectral solvatochromic shifts, 7T, B, and are called solvatochromic parameters. General rules for estimation of these variables have been proposed (258). Examples of individual parameter investigations are available (260,261). As previously mentioned, individual LEER—LSER studies are performed on related materials. A common method to link these individual studies to group contribution methods, and thereby expand the appHcabiUty, is by expansion of solvatochromic parameters to log—linear relationships, such as... 

The formal structure of (5.77) suggests that the reaction coordinate Q can be combined with the bath coordinates to form a new fictitious bath , so that the Hamiltonian takes the standard form of dissipative TLS (5.55). Suppose that the original spectrum of the bath is ohmic, with friction coefficient q. Then diagonalization of the total system (Q, qj ) gives the new effective spectral density [Garg et al. 1985]... 

More effort has probably been devoted to study of the corrosion and passivation properties of Fe-Cr-Ni alloys, e.g. stainless steel and other transition-metal alloys, than to any other metallic system [2.42, 2.44, 2.55, 2.56]. The type of spectral information obtainable from an Fe-Cr alloy of technical origin, carrying an oxide and contaminant film after corrosion, is shown schematically in Fig. 2.13 [2.57]. 

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