Deconvolutional treatment of quasi-Bragg-Brentano type XRD data, exterm7.3

A software system exterm7.3 applies deconvolutional treatment on powder XRD data collected with a quasi-Bragg-Brentano type XRD measurement system.

exterm7.3 is a command-line Python application. There are two ways to control the function, (1) by command-line arguments and (2) through configuration files.

Command-line arguments

1st argument: source XRD data file name (Input) (Default value: 00raw.csv)

2nd argument: destination file name for deconvolutionally treated data (Output) (Default value: 01dct.csv)

3rd argument: configuration file name (Input) (Default value: dct.cfg)

Configuration files

exterm7.3 uses 3 configuration files, (1) cntmn.cfg, (2) xray.cfg, and (3) dct.cfg

cntmn.cfg

It may be modified, when an X-ray tube manufactured by Malvern-Panalytical (Philips).

Small peaks probably caused by displaced nickel K-emission may be removed.

xray.cfg

It describes the effective spectroscopic intensity profile of source x-ray.

exterm7 system appropriately indicated by xray.cfg will remove Cu Kα2 subpeaks, attenuated Cu Kβ peaks, and step-like structures caused by Ni K-absorption edge.

dct.cfg

Main configuration file for exterm7 system

It should frequently be rewriten, because parameters for specimen are described in dct.cfg.

  • muInv: penetration depth of sample (mm)
  • muInv2: penetration depth of sample holder (mm)
  • specT: specimen thickness (mm)
  • specW: specimen width along equatorial direction (mm)

Source Python codes

Seven Python code files are used for exterm7.3.