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

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。

作用

输入到TOPAS -学术-写INP脚本

TOPAS-Academic / TOPAS比较

对于相同的版本，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

操作系统要求如下：

Version 7 runs 64 bit Windows

软件操作界面：

功能简要概述：

以原子分辨率解析蛋白质

使用Amazon Web Services进行云计算

PDF生成

结构查看器

英文简介：

Version 7 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 ing 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 s

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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全谱分析软件

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