Data Analysis and Experiment Design Using the
Graphical User Interface (GUI) Capabilities of Mathematica 6

W. V. Meyer, C. Saltiel, & A. E. Smart

NCSER/NASA GRC and Scattering Solutions, LLC

Extended Abstract

Mathematica 6 is used to create a powerful set of elegant graphical user interface (GUI) tools to design, test, and interact with light scattering instrumentation. Interactive analysis using sophisticated constraints that are now available in the nonlinear fitting routines is made possible for both surface light and bulk light scattering research. These capabilities, with support from the Wolfram Partnerships group, provide a powerful development tool for companies designing and selling instrumentation.

Figure 1.

The GUI snapshot shown in Figure 1 is an example of how Mathematica 6 can be used to optimize the design of surface light scattering experiments to determine whether or not a drug can penetrate the blood-brain barrier or the gastro-intestinal wall.  Light scattering experiments at constant temperature and pressure are used to measure the surface tension of liquid-vapor interfaces, or membranes, for different concentrations of various drugs.  Surface tension is related to the capability of drug molecules to pass through a membrane.  Since the drug is a surfactant, as more molecules cluster at the interface, the surface tension decreases.

The Mathematica code behind the GUI shown in Figure 1 uses popup menus to select fluids and calculate their thermophysical properties.  From these properties we calculate a surface response function, and determine the theoretical correlation function and its power spectrum (FFT).  The GUI shown in Figure 1 not only warns of inappropriate settings but allows optimization, e.g., the best choice of phase grating value.

Figure 2.

Mathematica’s visual feedback capability significantly enhances designing, debugging, and testing of innovative instrumentation.  Figure 2 shows an interactive pictorial representation for testing and debugging a fractal correlator, introduced for the new surface light and bulk light scattering instrumentation being designed and built by Scattering Solutions, LLC.  With this tool we are able to isolate and solve problems associated with coding and implementation of the prototype of this innovative concept in signal processing.  Such graphic representation of data fitting allows us determine the effectiveness of design ideas and to optimize performance.

Figure 3.

An initial opening mode of the GUI introduces four functions of the software: instrumentation control, data acquisition, information processing, and data archiving.  Figure 3 shows a simple mode of the program, which dynamically changes its configuration, based upon the user’s needs.  For example, if a correlator is plugged into the USB bus of a computer, a correlator control panel will appear.

Figure 4.

If the ‘Advanced Fit’ checkbox in Figure 3 is selected, powerful options become available to the more sophisticated user.  Figure 4 shows an example of additional features, such as the ability to use constraints to reduce the significance of dust contamination, and the possibility of achieving better resolution of important physical phenomena, such as protein aggregation.