Pattern recognition techniques, computer-assisted

In Chapter 4, David Lewis introduces computer-assisted methods in the evaluation of chemical toxicology. He points out that any substance can be toxic, and thus it is the dose of the substance that determines a toxic response. How, then, does one predict toxicity Lewis examines QSAR methods, pattern recognition techniques, computer modeling, and knowledge-based systems to answer this question. Ideally, one would like to assess toxicity of a structure before the compound is synthesized. To bring all this into focus, emphasis is placed on the cytochromes P450. 

Data have been collected since 1970 on the prevalence and levels of various chemicals in human adipose (fat) tissue. These data are stored on a mainframe computer and have undergone routine quality assurance/quality control checks using univariate statistical methods. Upon completion of the development of a new analysis file, multivariate statistical techniques are applied to the data. The purpose of this analysis is to determine the utility of pattern recognition techniques in assessing the quality of the data and its ability to assist in their interpretation. 

T.R. Stouch and P.C. Jurs, Computer-Assisted Studies of Molecular Structure and Genotoxic Activity by Pattern Recognition Techniques,... 

The matching of outcrop samples with debitage and other artifactual material is an ideal problem for computer-assisted pattern recognition techniques (8). The use of ARTHUR for the analysis of the soapstone from Labrador will be discussed in a future publication, but the important parameters for comparing soapstone are given in Table II. For this table, the samples from a given quarry were taken as one or two groups. The... 

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