Parametrically Constrained Spectrum Analysis Results

PCSA Data Residuals Viewer

The simulation creates a data set with the same ranges as the edit experimental data set. The actual values for scan readings vectors are synthetically produced, as illustrated by the plot below.

../_images/pcsa_res_viewer.png

PCSA Data and Residual Viewer

Residual Bit Map

Experimental-Simulation residuals are plotted in another way in a bit map. This small window represents each residual #Scans x #Readings point as a color: green where simulation is greater than experimental; red where experimental is greater. A random distribution of colors throughout the bit map is indication of a good model fit.

../_images/pcsa_bitmap.png

Pixel Bit Map

PCSA Report

The “Save Data” button in the PCSA Controls <pcsa-fitting-process> produces a set of report files. One of these is displayable via the “View Report” button, which produces a dialog that shows the contents of a report. A dialog sample follows.

../_images/pcsa_report1.png

PCSA Report

Detailed 2DSA Report

  • Heading 1: Analysis type

  • Heading 2: This heading indicates the “dataset named in the Import module”, the cell number, channel, and wavelength triple, the edit profile processed in the Edit data module,

  • Model Statistics: The settings entered to generate the models and the. The model line used by the analysis, number_the type of analysis completed_the database request number_number of models in the analysis cohort

  • Data Analysis Settings: The name of the model is determined by the analysis number_the type of analysis completed_the database request number_number of models in the analysis cohort

  • Number of components: Number of components with unique s, and D values.

  • Residual RMS Deviation: The RMSD determined by re-simulating the model in the finite element viewer module.

  • Model-reported RMSD: The RMSD of the simulated model determined by message passing interface (MPI) or the 2DSA GUI.

  • Weight Averaged s20,W, D20,W, Molecular weight, and f/f0: describe the weight averaged (using % of the total concentration) to calculate the s20,W, D20,W, Molecular weight, and f/f0 coefficients of each component at 20ºC and in water.

  • Total concentration: The baseline and noise subtracted optical density at the measured wavelength of the absorbing components as a function of radius.

  • Constant vbar20: The analyte vbar at 20ºC.

Note

Difference between the Residual RMSD and model-reported RMSD should be within 3 significant figures. Greater then 3 significant figures indicates an error in analysis.

Distribution Information Units:

  • Molec. Wt.: Dalton

  • S Apparent: seconds

  • S 20,W: Seconds

  • D Apparent: cm²/s

  • D 20,W: cm²/s

  • f/f0: unitless

  • Concentration: optical density (OD) at measured wavelength, (% contribution)