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TOPAS-Academic V6 丨 全谱分析软件

TOPAS-Academic软件是澳大利亚Coelho Software公司在德国Bruker-TOPAS软件基础上推出的专门针对教育科研单位的全谱分析软件,用于对X射线衍射(XRD)谱线和对样品晶体结构进行高级分析。


介绍

TOPAS - Academic的 V6 版现在已经可以授予学位授予机构,包括大学、大学管理学院、实验室和学校。TOPAS - Academic 包括了Bruker - axs TOPAS的所有功能,包括所有的图形和OpenGL结构编辑器和查看器。启动模式是实现TOPAS的全部功能。 


什么是TOPAS-Academic?

TOPAS -Academic是一个基于Windows XP的(或稍后)通用的非线性最小二乘系统,由脚本语言驱动。它的主要焦点是结晶学、固态化学和优化。他的核心是由计算机代数系统封装的极好的最小化例程;它是使主题依赖模块如Rietveld细化发光的基础。主要功能包括:


  • 函数最小化的计算机代数系统,以及线性/非线性约束的应用。

  • 一种用于实验室x射线衍射、同步加速器、单晶体和中子固定波长和TOF数据的全功能Rietveld程序。

  • 一种模拟退火算法,适用于所有系统,包括粉末、中子、中子和单晶数据的实际空间中的结构溶液。

  • 索引算法。

  • 一个叫TC的命令行程序。EXE包含了TA的内核,用于批处理。

  • 可以在这里找到关于TOPAS -学术性的教程,由John Evans提供。


作用

对于在晶体学、固态化学、最优化和功能最小化方面工作的科学家和博士来说,TOPAS -学术性研究是一个重要的课题。对助教的要求不需要晶体模块,也不应向作者提供教学辅助。

输入到TOPAS -学术-写INP脚本

Bruker - axs TOPAS的电力用户使用启动模式,数据输入是通过一个编辑器来编写输入脚本INP格式的。有一个好的编辑器和帮助系统,写INP脚本是直接的。

编辑是个人的选择,期望所有用户都满足于任何特定的要求是不明智的。然而,为了规范INP文件的编辑,并鼓励使用一个好的编辑器和编辑macors的编辑器,开源编辑jEdit(根据GNU通用公共许可证的许可,GNU GPL)被推荐。


TOPAS-Academic / TOPAS比较

  • 对于相同的版本号,TA的内核和Bruker - axs TOPAS之间没有区别。TA永远是最新的内核。

  • 对于单晶细化、结构解决方案、中子TOF和非标准Rietveld的细化,没有任何差异。

  • 在如何处理数据输入如何处理峰值匹配方面有一些不同。

  • 对于标准的Rietveld细化,TOPAS提供了Windows对话框的使用。

  • 索引是不同的,但在整体上是相似的——在这里再次看到教程。


操作系统要求如下:

Version 6 runs on 32 or 64 bit Windows 7, 8 or 10 

The 64 bit version utilizes 64 bit addressing allowing all of memory to be utilized


软件操作界面:


英文简介:

Version 6 of TOPAS-Academic is now available to:

1) Degree-granting institutions comprising universities, university run institutes, laboratories and schools.


2) Synchrotron and neutron research centers.


In both cases use is for research purposes and not for commercial clients of the institution. TOPAS-Academic comprises all the functionality of BRUKER-AXS TOPAS operating in Launch mode including all graphics and OpenGL structure editor and viewer. Launch mode is where the full functionality of TOPAS is realized.


What is TOPAS-Academic?


TOPAS-Academic is a Windows based general non-linear least squares system driven by a scripting language. Its main focus is in crystallography, solid state chemistry and optimization. At the core of TA is its superb minimization routines wrapped by a computer algebra system; it is this foundation that makes subject dependent modules such as Rietveld refinement shine. The main features include:

Computer algebra system for function minimization and for the application of linear/non-linear constraints.

A fully functional Rietveld program for laboratory x-ray diffraction, synchrotron, single crystal and neutron fixed wavelength and TOF data.

A simulated annealing algorithm for all systems including structure solution in real space from powder, neutron, neutron TOF and single crystal data.

An indexing algorithm.

A command line program called TC.EXE which comprises the Kernel of TA; used for batch processing.

Tutorials describing the functionality of TOPAS-Academic, courtesy of John Evans, can be found here.


Who is it for?


TOPAS-Academic is for scientists and PhD students working in the fields of crystallography, solid state chemistry, optimization and function minimization in general. Requests for TA without crystallographic modules or as a teaching aid should be made to the author.

Input to TOPAS-Academic - Writing INP scripts


TOPAS-Academic/TOPAS comparison?

  • There is no difference between the kernel of TA and Bruker-AXS TOPAS for the same version number. TA will always comprise the latest kernel.

  • There are no differences in regards to single crystal refinement, structure solution, neutron TOF and non-standard Rietveld refinement.

  • There are some differences in how data input is handled for peak fitting as seen in the tutorials .

  • For standard Rietveld refinement then TOPAS offers the use of Windows dialogs.

  • Indexing is different but on the whole similar - again see the tutorials.


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