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Driven by Innovation

TOPAS is a profile fitting based software for quantitative phase analysis, microstructure analysis and crystal structure analysis. Unique to TOPAS is its seamless integration of all currently employed profile fitting techniques as well as related applications, including

Single Line and Whole Powder Pattern Fitting
索引
Whole Powder Pattern Decomposition
Structure determination and refinement
Microstructure analysis
Quantitative phase analysis

TOPAS is built around a general non-linear least-squares system written specifically to integrate various types of Bragg diffraction and pair-distribution function data. This includes the ability to refine on any number of powder diffraction, single crystal diffraction and PDF data sets (laboratory and synchrotron X-ray, CW and TOF neutron data).

As a result of its unique analytical capabilities, TOPAS is the most used refinement software for Bragg and PDF data in both industry and academia.

Use Google Scholar and search for e.g. "TOPAS Bruker or Coelho" to get an idea of user applications and for an impressive list of literature references.

TOPAS Highlights

Quantitative phase analysis

TOPAS has drastically extended the capabilities and application areas of profile fitting based quantitative phase analysis.

Thanks to TOPAS‘ unique profile modelling capabilities (convolution based profile fitting, instrument function approach, and more) , the knowledge of the exact profile shape for each crystalline and amorphous phase allows accurate quantitative analysis to be carried out of much more complicated mixtures at much higher levels in accuracy.

Microstructure analysis

Anisotropic microstrain in Na-parahydroxybenzoate (Dinnebier et al., 1999)

TOPAS offers unique possibilities for state-of-the-art microstructure analysis. Thanks to it's Direct Convolution Approach, TOPAS enables the determination of physically meaningful microstructure parameters based on the accurate discrimination between instrument and individual specimen contributions to a powder pattern.

可以使用合适的标准参考材料来测量仪器功能，也可以根据第一原理计算出：基本参数方法（FPA）。

微观结构分析是通过将预先定义或用户定义的微结构模型直接拟合到数据来执行的。TOPA不仅支持基于传统的积分 - 磨牙方法的各种各向同性和各向异性模型，还支持WPPM方法，WPPM方法是一种完全物理的微观结构分析方法。

Structure determination and refinement

TOPAS is providing a unique and extremely powerful approach for structure analysis of any ordered or disordered inorganic, metalloorganic and organic compounds.

Most significantly, this approach seamlessly integrates 3 distinct techniques for structure determination, completion, and refinement:

Global Rietveld refinement complemented by 3D (difference) Fourier analysis
电荷翻转方法
Pair Distribution function analysis

PDF Refinements at lightning speed

Downright sensational is the speed at which TOPAS performs PDF refinements. TOPAS is 3-6 orders of magnitude (!) faster than alternative software, with speed advantages increasing as the number of atomic pairs increase. Even with 100s of millions of atom pair interactions, calculation times are in the order of a few seconds per iteration on a current state-of-the art PC*).

As a result refinement times are reduced from hours to days downto to minutes or even seconds, thus allowing routine PDF refinements at speeds comparable to that traditional Rietveld refinements.