Experimental design software packages

Optimization or experimental design software packages for modeling the chromatographic response as a function of one or more method variables. These can also play a key role in data management of the considerable information that results from rigorous method development exercises. 

The robustness tests described in references 20 and 69-92 used an experimental design approach, but often not all information is provided to repeat. Several analysts rely on software packages to set up and interpret a robustness test. Applied software packages are Modde... 

At this point an attempt has been made to identify all of the important v ari-ables. It has also been decided which variables will be fixed and which will be varied. For the nonfixed variables, the range and number of levels (complexity) have been determined. Classical experimental design tools will be used to specify the design for the controllable variables. The design is selected via a software package or statistical reference materials and it specifies (1) the number of runs, (2) the levels of the variable(s), and (3) tlie order of the runs. 

The extended Electron Distribution (XED) force field was first described by Vinter [96]. This force field proposes a different electrostatic treatment of molecules to that found in classical molecular mechanics methods. In classical methods, charges are placed on atomic centers, whereas the XED force field explicitly represents electron anisotropy as an expansion of point charges around each atom. The author claims that it successfully reproduces experimental aromatic ji stacking. Later, others made similar observations [97]. This force field is now available in Cresset BioMoleculaf s software package [95]. Apaya et al. were the first to describe the applicability of electrostatic extrema values in drug design, on a set of PDE III inhibitors [98]. 

There are many software packages that offer varying degrees of support for the construction of optimal experimental designs. 

The statistical experimental designs were central composite Box-Behnken models, incorporated into the software package, X-Stat (6). 

---