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