Applications of pattern recognition methods

Danzer K, Singer R (1985) Application of pattern recognition methods for the investigation of chemical homogeneity of solids. Mikrochim Acta [Wien] 1 219... 

Gartland KP, Beddell CR, Lindon JC, Nicholson JK. Application of pattern recognition methods to the analysis and classification of toxicological data derived from proton nuclear magnetic resonance spectroscopy of urine. Mol Pharmacol 1991 39 629 642. 

Gartland, K.P.R. Beddell, C.R. Lindon, J.C. Nicholson, J.K. Application of Pattern-Recognition Methods to the Analysis and Classification of Toxicological Data Derived from Proton Nuclear-Magnetic-Resonance Spectroscopy of Urine. Mol. Pharmacol. 39(5), 629-642 (1991). 

Dagnon, S. and A. Edreva Application of pattern recognition methods for color assessment of Oriental tobacco based on HPLC of polyphenols Beitr. Tabakforsch. Int. 20 (2003) 355-359. 

TABLE 1. Some applications of pattern recognition methods C232, 370, 3853... 

Applications of pattern recognition methods in chemistry are described in Chapters 12 to 20- Main topics in this field are spectral data analysis prediction of properties from molecular structures, and classification of materiaIs-... 

The typical steps during an application of pattern recognition methods for a chemical classification problem are ... 

Intensive applications of pattern recognition methods in chemistry were started with pioneering works about spectral interpretations by Isenhour, Jurs, and Kowalski (1969 - 1971). Numerous papers deal with the automatic prediction of molecular structures from mass spectra, infrared spectra and nuclear magnetic resonance spectra (Chapter 13). Predictive abilities of 80 to 95 % are typical of these applications. 

Most applications of pattern recognition methods in mass spectrometry deal with sets of some hundred compounds from very different chemical classes. In Table 10 are listed some works that have been done with more specialized data sets. 

Another application of pattern recognition methods to gamma-ray spectra was presented by Murrow C2163. 

An illustrative example to demonstrate the applicability of pattern recognition methods in chemistry was given by Kowalski and Bender C153]. 

Other applications of pattern recognition methods to a computer--assisted diagnosis of liver diseases have been reported by Baron C143, Burbank C313, Ramsoe et. al. C234, 3393, and Solberg et. al. C274, 2753. 

Chapter 11 deals extensively with objective methods for evaluating pattern classifiers - a subject which has been often neglected in chemical applications of pattern recognition methods. 

Structural properties (functional groups or substructures) is rather weak. Of most interest are applications of pattern recognition methods to MS and IR with the aim of recognizing automatically whether a particular substructure is present in the molecule or not. 

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