Spectroscopic interpretations

Bremser W, Grzonka M (1991) Speclnfo - a multidimensional spectroscopic interpretation system. Mikrochim Acta 1991/11 483... 

Illustrative spectroscopic interpretations are given in some of the preparative sections below. 

The solubility behaviour of an unknown compound will serve to classify it into one of the three main divisions, namely, acidic, basic or neutral. This information, supplemented by elemental analysis if deemed necessary, and as noted above cross-correlated with spectroscopic inferences, forms the basis for the subsequent systematic search to identify definitively the functional group or groups present. It cannot be too clearly emphasised that inexperience in spectroscopic interpretation can lead to erroneous conclusions of structure. The value of chemical tests is that they reduce the chance of this happening, furthermore they are frequently easily and quickly performed and provide experience in accurate and reliable observation and reporting. 

Gibbons, R. V., Ahrens, T. J. Rossman, G. R. (1974) A spectroscopic interpretation of the shock-produced color change in rhodonite (MnSi03) The shock-induced reduction of Mn(II) to Mn(III). Amer. Mineral., 59,177-82 [see also Amer. Mineral., 60,942-3 (1975) and Faye (1975)]. 

Scandium abundances have been measured in stars by spectroscopic interpretation of the 5526 and 5657 A lines of the Sc+ ion, which is isoelectronically similar... 

The spectroscopic interpretations of the species observed under stable ion conditions have been questioned by G. M. Kramer, Adv. Phys. Org. Chem. 11,117 (1975). 

The spectroscopic interpretations are not always straightforward. For example, consider the wavelengths selected by the NSAS package for moisture content as shown in Table 23.5. 

Another approach to handling non-linear relationships is an appropriate non-linear transformation of the features, preferably based on pre-knowledge about the data. This method for instance has been successfully applied to model mass spectra-structure relationships. Instead of the original spectral peak heights new features were calculated by applying spectroscopic interpretation rules. The resulting spectral features are often more simply (and linearly) correlated with chemical structures than the original peak data. 

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