Download folder

When you download the data from our data portal, you will receive a compressed zip-folder. To open the zip files containing your measurement results, you can use any standard file compression/extraction program. Common options include:

• Windows Explorer (built-in on most Windows operating systems)
• WinZip or 7-Zip for Windows
• The built-in Archive Utility on MacOS
• Archive Manager (or File Roller, Ark, or similar utilities) on Linux (e.g. Unbuntu)

Measurement data

Once extracted, you will be able to access the individual files. The top directory contains sub-directories for each measurement method performed, which may include:

\pdf\

\xrd\

\saxs\

Under each directory, you will find two more sub-directories, one containing the data measured for the backgrounds and references samples, and one containing the data for your samples.

XRD & SAXS data

The processed data contain the polynomial offset corrected and background subtracted data as a function of the scattering angle.

{ sample }.integrated.subtracted_bkg.corr.2th.xye

The files are three column, tab separated ASCII files. You can open them with any text editor to have a look. The first column is the scattering angle, the second the intensity, and the third the error for the intensity. The errors are determined from the azimuthal variance along arcs of constant 2θ in the 2D images. Most common software programs for data plotting and diffraction/scattering analysis are able to interpret these files. Some might only accept xy-files without the error column, in which case you can just delete the third column, e.g. by using Excel.

Total scattering - PDF data

For the TS-PDF measurements you will receive offset corrected and background subtracted data as a function of both 2θ

{ sample }.integrated.subtracted_bkg.corr.2th.xye

and Q,

{ sample }.integrated.2th.subtracted_bkg.corr.qmax{ Qmax }.iq

as well as the normalized data including the total scattering structure function,

{ sample }.integrated.2th.subtracted_bkg.corr.qmax{ Qmax }.sq

the reduced total scattering function,

{ sample }.integrated.2th.subtracted_bkg.corr.qmax{ Qmax }.fq

and of the pair distribution function:

{ sample }.integrated.2th.subtracted_bkg.corr.qmax{ Qmax }.gr

Raw Data

Additionally, if you wish to inspect the 2D diffraction images or reprocess your data from scratch, you can download the raw data option. This option populates the zip drive with a directory called:

\setup\

which contains sub-directories for each method measured, e.g. \xrd\, \pdf\, \saxs\, which contain the respective calibration and mask files for that setup:

mask.edf

calibration.poni (as determined using the software pyFAI)

a \detector\ folder which contains the detector definition (detector.h5) and bright field correction (bright_field.npy).

Finally, in the samples folder, you will find the 2D images:

{ sample }.raw-image.tiff

Intermediate Steps

Additional datasets can be downloaded for each correction step, under Intermediate steps. These represent the state of the data in between each step of the processing pipeline, including partially corrected files: integrated, background subtracted and offset corrections can be followed.

{ sample }.integrated.xye

{ sample }.integrated.subtracted_bkg.xye

{ sample }.integrated.corr.2th.xye