TOPAS-Academic - 全谱分析软件

· TOPAS-Academic 教程 - PbSO4峰值拟合与索引        

· TOPAS Academic在化学中的应用领域        

TOPAS-Academic软件是Bruker-TOPAS软件基础上推出的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分析。

介绍

TOPAS - Academic的 V7版现在已经可以授予学位授予机构，大学、大学管理学院、实验室和学校。TOPAS - Academic 了Bruker - axs TOPAS的功能，图形和OpenGL结构编辑器和查看器。启动模式是实现TOPAS的功能。 

什么是TOPAS-Academic？

TOPAS -Academic是基于Windows XP的(或稍后)通用的非线性计算机系统，由脚本语言驱动。它的主要焦点是结晶学、固态化学和。他的核心是由计算机代数系统封装的小化例程;它是使主题依赖模块如Rietveld细化发光的基础。主要功能:

• 函数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，适用于系统，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。

• 叫TC的命令行程序。EXE了TA的内核，用于批处理。

   

作用

• 对于在晶体学、固态化学、和功能小化方面工作的科学家和博士来说，TOPAS -学术性研究是相关课题。对助教的要求要晶体模块，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，数据输入是通过编辑器来编写输入脚本INP格式的。有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，期望用户都满足于的要求是不明智的。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是新的内核。

• 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

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 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.