Spectra-structure correlations for

Chamberlain, N.E. (1974). The Practice of NMR Spectroscopy with Spectra—Structure Correlation for H. New York Plenum Press. 

R Goddu and D Delker. Spectra-Structure Correlations for Near-Infrared Region. Anal. Chem. 32 140-141, 1960. 

Therefore, the purpose of this paper is to first present new work on the assignment of the protein backbone vibrations for a group of proteins in aqueous solution using the deconvoluted spectra for the assignments. These are the first spectra-structure correlations for a group of proteins in aqueous solutions and using deconvoluted spectra. These assignments also... 

The data in Table 2 lead to the following conclusions concerning spectra-structure correlations for proteins ... 

Adsorbed Proteins. In a previous section, we discussed spectra-structure correlations for proteins in solution and presented a table of assignments for some of the vibrations of these proteins. Some proteins carry out their functions when dissolved, while others function as adsorbed proteins. Because of this predilection of proteins for adsorption, it is important to determine if the assignments for proteins in solution also hold for adsorbed proteins. In other words, is the structure of dissolved and adsorbed proteins the same Since adsorbed proteins are often used for the solvent and pH variation studies which substantiate the spectra-structure correlations, it is important to know how these assignments compare to those of dissolved proteins. Therefore we have initiated a program to compare the frequencies from the spectra of adsorbed proteins to the frequencies obtained from spectra of dissolved proteins and... 

It is unfortunate that there is to date no generally applicable spectra-structure correlations for CPL measurements from lanthanide (HI) complexes. However, the number of chiral lanthanide complexes with well-understood geometry and solution dynamics is increasing, al-... 

Goddu, R.F. and Delker, D.A., Spectra-structure correlations for near-infrared. Anal. Chem., 32, 140-141, 1960. 

R. F. Goddu and D. Delker. Aids for the analyst spectra-structure correlations for the near-infrared region. Ana/ Chem 32 140-141,1960. 

SPECTRA-STRUCTURE CORRELATIONS FOR ALIPHATIC AND AROMATIC HYDROCARBONS IN THE CESIUM BROMIDE REGION... 

Chamberlain N.F., The Practice of NMR Spectroscopy, with Spectra- Structure Correlation for Hydrogen - 1, N.Y. Plenum Press, 1974, 424 p. 

Band shape-based analyses similar to those used for ECD have also been applied to FTIR and Raman spectra with reasonable success (Williams and Dunker, 1981 Dousseau and Pezolet, 1990 Lee etal., 1990 Sarver and Kruger, 1991 Pribic etal., 1993 Baumruk etal., 1996). Clearly, spectra-structure correlations based only on folded proteins would lead... 

FIGURE 5. Band structure correlation for linear peralkylated polysilanes (a) (He I) PE spectra of hexamethyldisilane and octamethyltrisilane, (b) ab initio calculated band-structure dispersion (DIS) and (c) state density (DOS) for poly-dimethylsilane R(SiR2)R32... 

It has been suggested that cis-bis(2,2 -bipyridyl) complexes show greater complexity in the region 700-800 cm" than do iraras-bis(2,2 -bipyridyl) complexes (500). One complex, [Rh(III)(bipy)2Cl2], which is now known to be definitely cis and which gives a rich spectrum between 700 and 800 cm, has also been said to be the trans isomer (287, 452). Since the complex spectra are generally recorded for the solid state, it is clear that spectra-structure correlations of the above type must be used with caution. 

Detailed analyses of the vibrational spectra of raacromolecules, however, have provided a deeper understanding of structure and interactions in these systems (Krimm, 1960). An important advance in this direction for proteins came with the determination of the normal modes of vibration of the peptide group in A -methylacetamide (Miyazawa et al., 1958), and the characterization of several specific amide vibrations in polypeptide systems (Miyazawa, 1962, 1967). Extensive use has been made of spectra-structure correlations based on some of these amide modes, including attempts to determine secondary structure composition in proteins (see, for example, Pezolet et al., 1976 Lippert et al., 1976 Williams and Dunker, 1981 Williams, 1983). 

Back-propagation networks have been used in supervised learning mode for structure elucidation [41,42], A recall test with a separate data set confirms the quality of training. Novic and Zupan doubted the benefits of back-propagation networks for infrared spectroscopy and introduced the use of Kohonen and CPG networks for the analysis of spectra-structure correlations. 

The conformations of several N-acyl-L-prolines were studied by CD and nmr (Nishihara et a/., 1975), and it was found that JV-acetyl-L-proline has two rotational isomers (S-trans and S-cis) about the amide bond. The two rotamers show CD Cotton effects of opposite sign associated with the n-7C transition of the amide moiety. The chiroptical properties of L-proline conformational isomers were examined on a theoretical model, and spectra-structure correlations were proposed for the anionic and cationic forms of L-proline in solution (Madison and Schellman, 1970b Richardson and Ferber, 1977). 

Goddu (1960) has presented another chart with additional spectra-structure correlations and molar absorptivity data between 1 and 3.1 p. Among the groups for which additional data have been given are vinyloxy (—OCH=CH2) terminal... 

Some spectra-structure correlations have been given for amino adds and amino acid hydrochlorides [Bellamy (1958) and the references dted above in the first paragraph of the Introduction (Lenormant, 1946 through Leifer and Lippincott, 1957)], which are summarized in Table 9.1. The general characteristics of the spectra of these types of compounds are given below. 

Section 4 summarizes the units used for CD. The chapter concludes with a discussion of the CD of biomolecules, with particular reference to spectra/ structure correlations. More detail on most aspects may be found in the alphabetical General references list... 

The examples presented in the preceeding sections have illustrated that the present FSGO-based Cl methods are very effective in providing a qualitative or semi-quantitative resolution of the electronic spectra of large molecules. Calculations on molecules containing 200 to 500 or more electrons may be performed with reasonable demands on computer resources. The methods are widely applicable, and the results provide for a useful interplay between theory and experiment in interpreting electronic spectra and understanding spectra-structure correlations. 

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