Scientific software graphics

The requiiements for scientific software development have continually increased. Besides the algorithmic core functionality, nowadays there is often a demand for a graphical user interface. In addition to the increasing importance of this visible component, which may still be seen as just an add-on, the software development itself has to fulfill stronger demands on software engineering requirements, such as maintainability and recoverability. 

Advances in computer science continue to serve as the basis for new extensions to software products. In particular, artificial intelligence techniques have begun to mature to the point at which they can play a role in scientific software. In the future, scientific software will incorporate expert systems technology in order to provide a new level of assistance to scientists in applying statistical and graphical techniques to data analysis. 

To cover the specialized area of chemical structures in detail, authors could provide only cursory coverage of mathematical expressions and tabular material. Many of the scientific word processing packages that I mentioned and some software the book discusses in detail (especially ChemText from Molecular Design Limited) will handle scientific and graphics material other than chemical structures. This book does not cover well-known graphics systems that handle chemical structures or chemical reactions these systems are already well-documented (6, 7). 

Dependencies may be detected using statistical tests and graphical analysis. Scatter plots may be particularly helpful. Some software for statistical graphics will plot scatter plots for all pairs of variables in a data set in the form of a scatter-plot matrix. For tests of independence, nonparametric tests such as Kendall s x are available, as well as tests based on the normal distribution. However, with limited data, there will be low power for tests of independence, so an assumption of independence should be scientifically plausible. 

The practices contained in this section apply to Standard Software Packages (e.g., spreadsheets, text processors, database programs, CAD systems, graphics packages, and programs for technical or scientific functions) that are considered part of a computer system. By definition, this includes noncustomized application software that has been purchased and that has not been modified. 

For scientific investigations the principal experimental methods are based on the measurement of physical adsorption. Results provide data on surface and pore size distribution. A recent publication showed that for a complete pore structure analysis complex calculations are necessary which demand the application of computers. Extensive software is available that includes presentation of the results as graphics that can be easily interpreted. However, it must be emphasized that all results are obtained indirectly through the use of models therefore, they can only be seen within the context of the applicable preconditions. If this is not considered, the conclusions may not be physically valid. 

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