Analysis by Statistical Methods

Because of their fixed length, descriptors are valuable representations of molecules for use in further statistical calculations. The most important methods used to compare chemical descriptors are linear and nonlinear regression, correlation methods, and correlation matrices. Since patterns in data can be hard to find in data of high dimension, where graphical representation is not available, principal component analysis (PCA) is a powerful tool for analyzing data. PCA can be used to identify patterns in data and to express the data in such a way as to highlight their similarities and differences. Similarities or diversities in data sets and their properties data can be identified with the aid of these techniques. 

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Himinelblau, D.M., 1970, Process Analysis by Statistical Methods , Wiley, NewYork. 

D. M. Himmelblau. In Process Analysis by Statistical Methods. 1970, John Wiley, New York. p. 27. 

A C. Noms, Conqjutational Chemistry An Introduction to Numerical Solution (New York Wiley, 1981), and D. M. liaaxmeMm, Process Analysis by Statistical Methods (New York Wiley, 1970), p. 195. 

Statistical procedures for planning an experiment, i.e. collecting appropriate data which, after analysis by statistical methods, result in valid conclusions. The design includes the selection of experimental units, the specification of the experimental conditions, i.e. the specification of factors whose effect will be studied on the outcome of the experiment, the specification of the level of the factors involved and the combination of such factors, the selection of response to be measured, and the choice of statistical model to fit the data [Box et ai, 1978 Carlson, 1992]. 

Himmelbiau D. (1969) Process analysis by statistical methods, Wiley, New York. 

Planning of experiments and analysis by statistical methods will furnish precise and detailed answers only if precise and detailed questions are posed to the experimental system. For chemical problems, such questions are of chemical origin. Experimental design can therefore never substitute chemical reason or knowledge. With a good experimental design, statistics will provide the chemist with efficient tools ... 

Constantinides, A., 19%1, Applied Numerical Methods with Personal Computers, McGraw-Hill Inc., Chapter 7. Draper, N.R., and Smith, H., 9%, Applied Regression Analysis, John Willey Sons Inc., New York, Chap. 2. Himmelblau, D. M., 1970, Process Analysis by Statistical Methods, John Willey Sons Inc., New York, p. 427. 

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