Analytical Software

We provide a variety of analytical software that can be used to quantify, derive and calculate important materials characteristics. The suite of software can also be used to simulate structures and information that is useful for experiment design and to compare with experimental results for model fitting analysis.

NTU users can access the software listed below at our facility through our data processing computers.
For further questions on our software please contact us @ [email protected].


Topas is a powerful program used to analyse powder XRD data. It is capable of single line fitting, indexing, whole powder pattern decomposition, Ab-initio structure determination, Rietveld structure refinement, and quantitative Rietveld analysis.

JEMS is a dedicated program for simulation of and HRTEM images diffraction patterns. The simulated information is compared with data collected using the TEM in order to give valuable information about the internal structure of the material. It can also be used to simulate and prepare for a TEM experiment by aiding in finding the correct zone axis and proper instrument conditions required to collect the data.

Leptos is a software package for the evaluation of high resolution X-ray diffraction (HRXRD) data such as reciprocal space mapping (RSM) of epitaxial films. It is also used to evaluate X-ray reflectometry (XRR) data such as the determination of film thickness and density. In addition it can be used to evaluate grazing incidence small angle X-ray scattering (GISAXS) data to analyse surface structures of thin films. Residual stresses can also be evaluated using this software.

For viewing, modelling and simulation of crystal and molecular structures we have variety of dedicated programs such as Carine, Atoms, Diamond and CrystalMaker.

For phase identification of XRD spectra we provide the latest ICDD database integrated with the search-match program Match.

Crystallographic information (cif) from the ICSD database can also be retrieved through online access - NTU users may access this link via: https://icsd.fiz-karlsruhe.de/ 
The database also allows for comparison of properties, structure and simulation on PXRD data for various entries in its inorganic crystal structures database.
(ICSD is managed and sponsored by NTU Library)

Oxford Instruments Aztec / HKL is a program suite for offline processing of EDS and EBSD data from Oxford EDS/EBSD systems, including spectrum processing, semi-quantification, data comparison, mapping, indexing of EBSD data etc.

CasaXPS is a processing program for XPS and Auger data.