XRD file format specification

XRD file contains representation of a x-ray diffractogram.

Overview

XRD file consists of header and two columns, separated by space character. First column may be angle \(2\theta\) or \(\theta\) in degrees, diffractiov vector \(4\pi \sin(\theta)/\lambda\). Second column is observed intensity during the experiment.

The header lines begin with a #, followed by a variable name that ends by a colon, followed by the value of the variable.

#name: Some meaningful sample name
#sample: powder
#x_units: 2theta
#I2: 0.46
#lambda1: 1.540598
#lambda2: 1.544426
5   2
5.1 3
5.2 4

Variables:

\(\require{mediawiki-texvc}\)

  • name name of the sample.

  • contains elements which sample consists of.

  • density atomic density in \(\AA^{-3}\)

  • x_units units of x axis: 2theta, theta, q

  • lambda1 wavelength in \({\AA}\) of the first line

  • lambda2 wavelength in \(\AA\) of the second line

  • lambda3 wavelength in \(\AA\) of the third line

  • I2 intensity of the second line as part of the first

  • I3 intensity of the third line as part of the first

  • alpha1 reflection angle of modochromer before inciding beam in degrees

  • alpha2 reflection angle of modochromer before detector in degrees