In the design of experiments, optimal designs (or optimum designs) are a class of experimental designs that are optimal with respect to some statistical criterion. The creation of this field of statistics has been credited to Danish statistician Kirstine Smith.
In the design of experiments for estimating statistical models, optimal designs allow parameters to be estimated without bias and with minimum variance. A non-optimal design requires a greater number of experimental runs to estimate the parameters with the same precision as an optimal design. In practical terms, optimal experiments can reduce the costs of experimentation.
The optimality of a design depends on the statistical model and is assessed with respect to a statistical criterion, which is related to the variance-matrix of the estimator. Specifying an appropriate model and specifying a suitable criterion function both require understanding of statistical theory and practical knowledge with designing experiments.
Optimal designs offer three advantages over sub-optimal experimental designs:
Experimental designs are evaluated using statistical criteria.
It is known that the least squares estimator minimizes the variance of mean-unbiased estimators (under the conditions of the Gauss–Markov theorem). In the estimation theory for statistical models with one real parameter, the reciprocal of the variance of an ("efficient") estimator is called the "Fisher information" for that estimator.Because of this reciprocity, minimizing the variance corresponds to maximizing the information.
When the statistical model has several parameters, however, the mean of the parameter-estimator is a vector and its variance is a matrix. The inverse matrix of the variance-matrix is called the "information matrix". Because the variance of the estimator of a parameter vector is a matrix, the problem of "minimizing the variance" is complicated. Using statistical theory, statisticians compress the information-matrix using real-valued summary statistics; being real-valued functions, these "information criteria" can be maximized.The traditional optimality-criteria are invariants of the information matrix; algebraically, the traditional optimality-criteria are functionals of the eigenvalues of the information matrix.
Other optimality-criteria are concerned with the variance of predictions:
In many applications, the statistician is most concerned with a "parameter of interest" rather than with "nuisance parameters". More generally, statisticians consider linear combinations of parameters, which are estimated via linear combinations of treatment-means in the design of experiments and in the analysis of variance; such linear combinations are called contrasts. Statisticians can use appropriate optimality-criteria for such parameters of interest and for contrasts.
Catalogs of optimal designs occur in books and in software libraries.
In addition, major statistical systems like SAS and R have procedures for optimizing a design according to a user's specification. The experimenter must specify a model for the design and an optimality-criterion before the method can compute an optimal design.
Some advanced topics in optimal design require more statistical theory and practical knowledge in designing experiments.
Since the optimality criterion of most optimal designs is based on some function of the information matrix, the 'optimality' of a given design is model dependent: While an optimal design is best for that model, its performance may deteriorate on other models. On other models, an optimal design can be either better or worse than a non-optimal design.Therefore, it is important to benchmark the performance of designs under alternative models.
The choice of an appropriate optimality criterion requires some thought, and it is useful to benchmark the performance of designs with respect to several optimality criteria. Cornell writes that
since the [traditional optimality] criteria . . . are variance-minimizing criteria, . . . a design that is optimal for a given model using one of the . . . criteria is usually near-optimal for the same model with respect to the other criteria.
Indeed, there are several classes of designs for which all the traditional optimality-criteria agree, according to the theory of "universal optimality" of Kiefer.The experience of practitioners like Cornell and the "universal optimality" theory of Kiefer suggest that robustness with respect to changes in the optimality-criterion is much greater than is robustness with respect to changes in the model.
High-quality statistical software provide a combination of libraries of optimal designs or iterative methods for constructing approximately optimal designs, depending on the model specified and the optimality criterion. Users may use a standard optimality-criterion or may program a custom-made criterion.
All of the traditional optimality-criteria are convex (or concave) functions, and therefore optimal-designs are amenable to the mathematical theory of convex analysis and their computation can use specialized methods of convex minimization.The practitioner need not select exactly one traditional, optimality-criterion, but can specify a custom criterion. In particular, the practitioner can specify a convex criterion using the maxima of convex optimality-criteria and nonnegative combinations of optimality criteria (since these operations preserve convex functions). For convex optimality criteria, the Kiefer-Wolfowitz equivalence theorem allows the practitioner to verify that a given design is globally optimal. The Kiefer-Wolfowitz equivalence theorem is related with the Legendre-Fenchel conjugacy for convex functions.
If an optimality-criterion lacks convexity, then finding a global optimum and verifying its optimality often are difficult.
When scientists wish to test several theories, then a statistician can design an experiment that allows optimal tests between specified models. Such "discrimination experiments" are especially important in the biostatistics supporting pharmacokinetics and pharmacodynamics, following the work of Cox and Atkinson.
When practitioners need to consider multiple models, they can specify a probability-measure on the models and then select any design maximizing the expected value of such an experiment. Such probability-based optimal-designs are called optimal Bayesian designs. Such Bayesian designs are used especially for generalized linear models (where the response follows an exponential-family distribution).
The use of a Bayesian design does not force statisticians to use Bayesian methods to analyze the data, however. Indeed, the "Bayesian" label for probability-based experimental-designs is disliked by some researchers.Alternative terminology for "Bayesian" optimality includes "on-average" optimality or "population" optimality.
Scientific experimentation is an iterative process, and statisticians have developed several approaches to the optimal design of sequential experiments.
Sequential analysis was pioneered by Abraham Wald.In 1972, Herman Chernoff wrote an overview of optimal sequential designs, while adaptive designs were surveyed later by S. Zacks. Of course, much work on the optimal design of experiments is related to the theory of optimal decisions, especially the statistical decision theory of Abraham Wald.
Optimal designs for response-surface models are discussed in the textbook by Atkinson, Donev and Tobias, and in the survey of Gaffke and Heiligers and in the mathematical text of Pukelsheim. The blocking of optimal designs is discussed in the textbook of Atkinson, Donev and Tobias and also in the monograph by Goos.
The earliest optimal designs were developed to estimate the parameters of regression models with continuous variables, for example, by J. D. Gergonne in 1815 (Stigler). In English, two early contributions were made by Charles S. Peirce and Kirstine Smith.
Pioneering designs for multivariate response-surfaces were proposed by George E. P. Box. However, Box's designs have few optimality properties. Indeed, the Box–Behnken design requires excessive experimental runs when the number of variables exceeds three.Box's "central-composite" designs require more experimental runs than do the optimal designs of Kôno.
The optimization of sequential experimentation is studied also in stochastic programming and in systems and control. Popular methods include stochastic approximation and other methods of stochastic optimization. Much of this research has been associated with the subdiscipline of system identification.In computational optimal control, D. Judin & A. Nemirovskii and Boris Polyak has described methods that are more efficient than the (Armijo-style) step-size rules introduced by G. E. P. Box in response-surface methodology.
Adaptive designs are used in clinical trials, and optimal adaptive designs are surveyed in the Handbook of Experimental Designs chapter by Shelemyahu Zacks.
There are several methods of finding an optimal design, given an a priori restriction on the number of experimental runs or replications. Some of these methods are discussed by Atkinson, Donev and Tobias and in the paper by Hardin and Sloane. Of course, fixing the number of experimental runs a priori would be impractical. Prudent statisticians examine the other optimal designs, whose number of experimental runs differ.
In the mathematical theory on optimal experiments, an optimal design can be a probability measure that is supported on an infinite set of observation-locations. Such optimal probability-measure designs solve a mathematical problem that neglected to specify the cost of observations and experimental runs. Nonetheless, such optimal probability-measure designs can be discretized to furnish approximately optimal designs.
In some cases, a finite set of observation-locations suffices to support an optimal design. Such a result was proved by Kôno and Kiefer in their works on response-surface designs for quadratic models. The Kôno–Kiefer analysis explains why optimal designs for response-surfaces can have discrete supports, which are very similar as do the less efficient designs that have been traditional in response surface methodology.
In 1815, an article on optimal designs for polynomial regression was published by Joseph Diaz Gergonne, according to Stigler.
Charles S. Peirce proposed an economic theory of scientific experimentation in 1876, which sought to maximize the precision of the estimates. Peirce's optimal allocation immediately improved the accuracy of gravitational experiments and was used for decades by Peirce and his colleagues. In his 1882 published lecture at Johns Hopkins University, Peirce introduced experimental design with these words:
Logic will not undertake to inform you what kind of experiments you ought to make in order best to determine the acceleration of gravity, or the value of the Ohm; but it will tell you how to proceed to form a plan of experimentation.
[....] Unfortunately practice generally precedes theory, and it is the usual fate of mankind to get things done in some boggling way first, and find out afterward how they could have been done much more easily and perfectly.
Kirstine Smith proposed optimal designs for polynomial models in 1918. (Kirstine Smith had been a student of the Danish statistician Thorvald N. Thiele and was working with Karl Pearson in London.)
The design of experiments is the design of any task that aims to describe and explain the variation of information under conditions that are hypothesized to reflect the variation. The term is generally associated with experiments in which the design introduces conditions that directly affect the variation, but may also refer to the design of quasi-experiments, in which natural conditions that influence the variation are selected for observation.
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Statistical inference is the process of using data analysis to infer properties of an underlying distribution of probability. Inferential statistical analysis infers properties of a population, for example by testing hypotheses and deriving estimates. It is assumed that the observed data set is sampled from a larger population.
The theory of statistics provides a basis for the whole range of techniques, in both study design and data analysis, that are used within applications of statistics. The theory covers approaches to statistical-decision problems and to statistical inference, and the actions and deductions that satisfy the basic principles stated for these different approaches. Within a given approach, statistical theory gives ways of comparing statistical procedures; it can find a best possible procedure within a given context for given statistical problems, or can provide guidance on the choice between alternative procedures.
Statistics is a field of inquiry that studies the collection, analysis, interpretation, and presentation of data. It is applicable to a wide variety of academic disciplines, from the physical and social sciences to the humanities; it is also used and misused for making informed decisions in all areas of business and government.
Taguchi methods are statistical methods, sometimes called robust design methods, developed by Genichi Taguchi to improve the quality of manufactured goods, and more recently also applied to engineering, biotechnology, marketing and advertising. Professional statisticians have welcomed the goals and improvements brought about by Taguchi methods, particularly by Taguchi's development of designs for studying variation, but have criticized the inefficiency of some of Taguchi's proposals.
In mathematical statistics, the Fisher information is a way of measuring the amount of information that an observable random variable X carries about an unknown parameter θ of a distribution that models X. Formally, it is the variance of the score, or the expected value of the observed information. In Bayesian statistics, the asymptotic distribution of the posterior mode depends on the Fisher information and not on the prior. The role of the Fisher information in the asymptotic theory of maximum-likelihood estimation was emphasized by the statistician Ronald Fisher. The Fisher information is also used in the calculation of the Jeffreys prior, which is used in Bayesian statistics.
Bayesian experimental design provides a general probability-theoretical framework from which other theories on experimental design can be derived. It is based on Bayesian inference to interpret the observations/data acquired during the experiment. This allows accounting for both any prior knowledge on the parameters to be determined as well as uncertainties in observations.
The following is a glossary of terms used in the mathematical sciences statistics and probability.
Model selection is the task of selecting a statistical model from a set of candidate models, given data. In the simplest cases, a pre-existing set of data is considered. However, the task can also involve the design of experiments such that the data collected is well-suited to the problem of model selection. Given candidate models of similar predictive or explanatory power, the simplest model is most likely to be the best choice.
In statistics, response surface methodology (RSM) explores the relationships between several explanatory variables and one or more response variables. The method was introduced by George E. P. Box and K. B. Wilson in 1951. The main idea of RSM is to use a sequence of designed experiments to obtain an optimal response. Box and Wilson suggest using a second-degree polynomial model to do this. They acknowledge that this model is only an approximation, but they use it because such a model is easy to estimate and apply, even when little is known about the process.
Statistics, in the modern sense of the word, began evolving in the 18th century in response to the novel needs of industrializing sovereign states. The evolution of statistics was, in particular, intimately connected with the development of European states following the peace of Westphalia (1648), and with the development of probability theory, which put statistics on a firm theoretical basis.
Oscar Kempthorne was a British statistician and geneticist known for his research on randomization-analysis and the design of experiments, which had wide influence on research in agriculture, genetics, and other areas of science.
Linear least squares (LLS) is the least squares approximation of linear functions to data. It is a set of formulations for solving statistical problems involved in linear regression, including variants for ordinary (unweighted), weighted, and generalized (correlated) residuals. Numerical methods for linear least squares include inverting the matrix of the normal equations and orthogonal decomposition methods.
In the comparison of various statistical procedures, efficiency is a measure of quality of an estimator, of an experimental design, or of a hypothesis testing procedure. Essentially, a more efficient estimator, experiment, or test needs fewer observations than a less efficient one to achieve a given performance. This article primarily deals with efficiency of estimators.
In statistics, the focused information criterion (FIC) is a method for selecting the most appropriate model among a set of competitors for a given data set. Unlike most other model selection strategies, like the Akaike information criterion (AIC), the Bayesian information criterion (BIC) and the deviance information criterion (DIC), the FIC does not attempt to assess the overall fit of candidate models but focuses attention directly on the parameter of primary interest with the statistical analysis, say , for which competing models lead to different estimates, say for model . The FIC method consists in first developing an exact or approximate expression for the precision or quality of each estimator, say for , and then use data to estimate these precision measures, say . In the end the model with best estimated precision is selected. The FIC methodology was developed by Gerda Claeskens and Nils Lid Hjort, first in two 2003 discussion articles in Journal of the American Statistical Association and later on in other papers and in their 2008 book.
Erik Gustav Elfving was a Finnish mathematician and statistician. In statistics, he wrote pioneering papers about the optimal design of experiments. He made other notable contributions to the mathematical sciences and to Finnish universities.
The textbook by Atkinson, Donev and Tobias has been used for short courses for industrial practitioners as well as university courses.
Optimal block designs are discussed by Bailey and by Bapat. The first chapter of Bapat's book reviews the linear algebra used by Bailey (or the advanced books below). Bailey's exercises and discussion of randomization both emphasize statistical concepts (rather than algebraic computations).
Optimal block designs are discussed in the advanced monograph by Shah and Sinha and in the survey-articles by Cheng and by Majumdar.