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Data Interpolation

Creates a new data file that is spaced in a uniform grid from input experimental data file.


The Data Interpolation module is accessible from the Tools section of the main menu.

Basic Usage

The purpose of the module is create new files containing data generated by performing cubic-splines interpolation of the input data.

Users supply an input data file containing three columns: q, I(q), and error of I(q) at each q-value. In addition, a value of I(0) and the error of I(0) usually obtained by Gunier analysis. The user also specifies the spacing of number of q-values to be generated by the interpolation algorithm.


Screen Shots and Description of Input Fields

This example generates interpolated data files for an example input data file containing 154 points from q = 0.01298 to 0.3978.

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Example Output

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The output will show a plot of the original and interpolated data as well as the name of the input file used as well as the path and names of the interpolated data file.

Note that roll-over help will indicate options to resize, zoom and reset the view of the plot.

Results will be written to a new directory within the given "run name". For example, in the figure it is noted that the structures and dimensions were saved files within the current project directory within the chosen "run name" directory. In addition, the q-values are reported to be used in subsequent SAS calculator module(s): see Calculate.





Files Used and Created in Example


The cubic-splines algorithm may give sub-standard results for certain types of data sets. Make sure to compare the interpolated results with the original data.

Reference(s) and Citations

  1. Numerical Recipes: The Art of Scientific Computing (3rd ed.) W. H. Press, S. A. Teukolsky, W. T. Vetterling, B. P. Flannery, New York: Cambridge University Press. ISBN 978-0-521-88068-8 (2007). BIBTeX, EndNote, Plain Text

  2. SASSIE: A program to study intrinsically disordered biological molecules and macromolecular ensembles using experimental scattering restraints J. E. Curtis, S. Raghunandan, H. Nanda, S. Krueger, Comp. Phys. Comm. 183, 382-389 (2012). BIBTeX, EndNote, Plain Text

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