Computer software experimental design

The solution of problems in chemical reactor design and kinetics often requires the use of computer software. In chemical kinetics, a typical objective is to determine kinetics rate parameters from a set of experimental data. In such a case, software capable of parameter estimation by regression analysis is extremely usefiil. In chemical reactor design, or in the analysis of reactor performance, solution of sets of algebraic or differential equations may be required. In some cases, these equations can be solved an-... 

Abstract Validation of analytical methods of well-characterised systems, such as are found in the pharmaceutical industry, is based on a series of experimental procedures to establish selectivity, sensitivity, repeatability, reproducibility, linearity of calibration, detection limit and limit of determination, and robustness. It is argued that these headings become more difficult to apply as the complexity of the analysis increases. Analysis of environmental samples is given as an example. Modern methods of analysis that use arrays of sensors challenge validation. The output may be a classification rather than a concentration of analyte, it may have been established by imprecise methods such as the responses of human taste panels, and the state space of possible responses is too large to cover in any experimental-design procedure. Moreover the process of data analysis may be done by non-linear methods such as neural networks. Validation of systems that rely on computer software is well established. 

Some elementary definitions Some important concepts Recommended books on experimental design Choosing computer software... 

As already indicated in Chapter 7, the introduction of laser technology has already had a major impact on light-scattering methods. These have found particular application in the development of new methods of particle sizing, and several instruments are now available commercially which arc designed for the automatic determination of particle size distributions. These methods are being developed steadily, especially in terms of the associated computer software needed for the rapid analysis of experimental data. In particular, while the measurement of the particle size in monodisperse systems is well established, the mathematical analysis for polydisperse systems and for non-spherical particles presents problems which are not yet fully solved. 

Part 1 of this section on analysis gives a survey of some of the more frequently used elementary analysis procedures along with a brief review of experimental design. The basic purpose of this section is to give a simple overview of the statistical concepts used in the application of these analysis techniques. Since computer programs are readily available for a more comprehensive analysis, a brief review of typical software analysis algorithms is also presented in Part 2. 

The structure of an expert system for the analysis of sheet metal formability is illustrated by Fig. 10 (Lee et al. 1988). Besides software packages of finite element analysis and CAD, computer-aided process design also requires databases with FLDs for various working conditions. Experimental testing is a very valuable input for these databases, but it is also rather expensive. 

Our diseussion up to this point has brought forward many of the important factors of experimental design that must be eonsidered when formulating the optimum calibration. Proper setup of calibration sets yields ealibrations that are superior in terms of both precision and accuracy. The garbage-in, garbage-out adage applies in NIR spectroseopy. The computer is used simply to perform repetitive ealeulations faster and more aeeurately than are possible with manually computed results. The complexity of calibration development has not allowed completely automated mathematically modeling in any current software. In any ease, the most critical step in calibration is the proper collection of samples to represent the population for routine analysis. 

Uses experimental design procedures wherever possible in case of qualification taking advantage of computer-based optimisation software definition of validation protocol and experiments. 

Individual process steps identified in a conceptual design (reactors or separation/purification units) are studied experimentally in the laboratory and/or by computer simulation (see simulation programs as given in SOFTWARE DIRECTORY or Computational Fluid Dynamics (CFD) programs for studying fluid dynamics, such as PHOENIX, FLUENT, and FIDAP). 

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