DataTools
Overview:
DataTools offers a graphical user interface for typical operation on 1D data files: summing, averaging, subtraction, division, merging, etc. ASCII data with two columns (q and intensity) or three columns (q, intensity and variance) are supported. An appropriate error propagation is implemented for all available operations.
Each data file has to contain exactly one data set. Header information are not propagated to the output file with exception of the column title of the intensity column. This column title serves as history for the performed operations.
Data are automatically interpolated to the q scale of the first file provided (if necessary).
Description:
- choose directory
Select your data directory or type it directly in the corresponding input box. Note that you can start DataTools from the command line to define a starting directory: SAXSutilities.exe [starting_directory] DataTools
- data listbox
Select the data to be treated. Use the according input box to filter the file list. You have to use wildcards. Use update list to activate the filter or to update the file list.
For all operations you have to select one or several files from the listbox S1.
Subtraction and division requires the selection of either one file in listbox S2 (in order to subtract / divide by the same data set for all files selected in S1) or an equal number of files as in S1 (subtraction / division is done one by one). Interpolation requires the selection of one file in S2 and merging the selection of an equal number of files in S1 and S2.
- output filename
The output filename is composed of the filename prefix of the first and / or last filename followed by a suffix which indicates the performed operation. It is also possible to provide a user defined filename.
Please note that you have to use update list to visualize the created files after each operation.
- sum S1
This option sums the intensity of all files provided in S1. The summing can be also performed in groups of an indicated number of files by choosing the appropriate check box.
- average S1
This option averages the intensity of all files provided in S1. The averaging can be also performed in groups of an indicated number of files by choosing the appropriate check box.
- multiply S1
This option multiplies the intensity of all provided files by a number.
- divide S1
This option divides the intensity of all provided files by a number.
- each S1 minus S2
Two modes of operation are available:
1. One selected file in S2 is subtracted from all the selection of S1.
2. A subtraction file by file is performed if an equally long selection is chosen in S1 and S2.
- divide S1 by S2
Two modes of operation are available:
1. All the selection of S1 is divided by one selected file in S2.
2. A division file by file is performed if an equally long selection is chosen in S1 and S2.
- interpolate S1 to S2
The q scale of all files in S1 are interpolated to the reference q scale provided by one selected file in S2.
- normalize S1
Two modes of operation are available:
1. The maximum intensity of all selected files is normalized to 1.
2. The intensity within a q range is normalized to the average intensity of the first file within this range. The q range can be chosen graphically.
- dynamic rebin
This function is particularly useful for data which are plotted on a logarithmic q scale:
Usually, data sets have a q scale with equidistant points in a linear scale. Plotting them in a logarithmic way results in a very high density of points at high q. Typically, the high q range is also the range where the statistical error of the measured intensity is highest.
The dynamic rebin function allows to arrange homogeneously the measured datapoints on a logarithmic q scale.
The value of min. delta[log(q)] (typically 0.005) defines the minimum distance between datapoints on a logarithmic q scale. In case there are datapoints closer, they will get averaged.
In particular, measured datapoints at high q get averaged in this way.
The input min. steps defines the number of datapoints being averaged at low q.
1 means no averaging until the min. delta[log(q)] condition is reached. By increasing this value to 3 or more (must be odd) an according number of surrounding datapoints are averaged into each point, which results in a smoothing over the full q range.
Do not forget to compare the result of the dynamic re-binning in BHplot.
This function is also very interesting for data fitting using functions with numerical integrations as it allows to reduce the number of datapoints per file and therefore the calculation time.
- merge S1 and S2
This function allows to merge data sets measured either with different detectors or at different sample to detector distances.
The merging is done in a plot window. Two clicks define the range of an overlapping range. Within this range an average of the measured intensity of both files is calculated. Outside of it only the intensity of the one or the other data file is used.
It is also possible to allow scaling of the file situated either at the high or the low q limit [scaling (low/high)] (depending if the absolute intensity level of the low or high q data are more reliably).
The result of the merging will be visualized. Close the window to continue with the next pair of data.
From the options menu (options: same q limit for selection) it is also possible to automatize the merging of a longer series of data. In this case the overlapping range is only chosen once for the first file and the operation continues automatically for all other pairs of data.
- help
Shows this help.
- close
Closes DataTools.
Available menu options:
data menu:
You can save the selection within the data listbox for later use.
The other menu items should be self explaining...
options menu:
Option for merge button (see above).
programs menu:
Start other programs of the SAXSutilities package.
help menu:
Get (this) help and updates.
