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UltraScan Compare Experiment to Finite Element Solution Sums:

This module is used to import, display, and export finite element solutions fitted to velocity experiments by various methods. The program can import models from finite element nonlinear fitting sessions, from 2-dimensional spectrum analysis fits, from genetic algorithm fits, and from C(s) fits. The program will then compare the fitted model to the experimental data and display residual plots, sedimentation and diffusion coefficent distributions, as well as molecular weight distributions. The model can be displayed as a 3-dimensional plot showing the partial concentrations mapped onto a 2-dimensional grid of any two of the following parameters: s, D, f, f/f0, and MW. Residual plots including deconvoluted time- and radially-invariant noise plots can also be displayed. The results can be saved for inclusion into a velocity result report.

The main US_Fematch window may need additional controls when the model loaded includes Reversible Associations (RA). These controls can be revealed using the Advanced Analysis Controls button to invoke a separate dialog.

Process:

• Load Experimental Data: First, load experimental velocity data. Click on "Load Data" to select an edited velocity data set from the database or from local disk.
• Load a Simulation Model: Secondly, select a model from database or disk. Simply click on "Load Model" and choose a model in the resulting dialog. If they exist, you will be given the choice of also loading noise vectors.
• Simulate the Model: Next, simulate the loaded model with a finite element solution by clicking "Simulate Model".
• Display and Save Results: After simulation, a variety of options are available for displaying simulation results, residuals, and distributions. Report text files and graphics plot files can also be generated.

Main Window:

Functions:

• Load Experiment Click here and, in the resulting Load Data Dialog, select an edited data set to load.
• Run Details Pop up a dialog showing run details.
• Latest Data Edit Uncheck to allow choosing an edit other than the latest one for the raw experimental data.
• Load Model Load model data, choosing a model in a Model Loader dialog. If appropriate noise exists, you may also be presented with a Noise Loader dialog to select time-invariant and/or radially-invariant noise vector(s) to load.
• View Data Report Generate a report file and view it in a dialog.
• Run Details Pop up a dialog showing run details.
• Database Select to specify data input from the database.
• Local Disk Select to specify data input from local disk.
• s20,w distribution This is one of several alternate choices of upper plots showing residuals or distributions. The choices are as follows.
  • Residuals Residuals scatter plot.
  • s20,w distribution s20,w distribution bar plot.
  • MW distribution MW distribution bar plot.
  • D20,w distribution D20,w distribution bar plot.
  • f_f0 vs s20,w f/f0 versus s20w 2-D plot.
  • f_f0 vs MW f/f0 version MW 2-D plot.
  • D20,w vs s20,w D20,w versus s20,w 2-D plot.
  • D20,w vs MW D20,w versus MW 2-D plot.
• Simulate Model Run a simulation and display results. For details on the results of clicking this button, see Simulate Model Results.
• Save Data Generate reports and save to file.
• Run ID / Edit ID: The Run identifier string and the Edit identifier (generally a time string) are displayed for loaded edit.
• Average Temperature: The average temperature over all the scans of the loaded data.
• (experiment description) A text string is displayed giving a fairly detailed description of the experiment.
• Cell / Channel / Wavelength One or more rows of data edit triples. If more than one, click on a row to select it as the data of interest.
• Solution Click this button to open a Solution Management dialog that allows changes to buffer and analyte characteristics of the data set.
• Density Shows the density value for the loaded experiment. Click the Solution button to open a dialog in which density and other values may be changed.
• Viscosity Shows the viscosity value for the loaded experiment. Click the Solution button to open a dialog in which viscosity and other values may be changed.
• Vbar Shows the vbar value for the loaded experiment. Click the Solution button to open a dialog in which vbar and other values may be changed.
• Compressibility Compressibility value for the loaded experiment. The value shown here is set in Solution/Buffer dialogs, but may also be modified in this text box.
• Variance: Variance value (square of RMSD) for residuals.
• RMSD: Root-Mean-Square-of-Differences for residuals.
• Advanced Analysis Controls Click to reveal an Advanced Analysis Dialog, with options to set parameters related to Reversible Associations (RA) models or to show details on model components.
• 3D Plot Show a dialog of plot controls for a 3-dimensional model plot. See Plot Controls Details.
• Residual Plot Show a plot dialog with a more advanced set of data/residuals/noise plots. See Plot Controls Details.
• Scan Control: Select a scan From: and To: range of values for exclusion from analysis.
• Exclude Scan Range Initiate exclusion of the scans given in the above controls.
• Reset Scan Range Reset the exclusion of the scans given in the above controls.
• Reset Reset display parameters to defaults.
• Help Display this and other documentation.
• Close Close all windows and exit.

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