CrystalDiffract

張貼者:2010年9月18日 下午11:48未知的使用者   [ eddie liu 已於 2011年5月10日 下午7:53 更新 ]
CrystalDiffract windows showing simulated diffraction patterns for phases of ice and the mineral leucite

Crystaldiffract是節目製作,展示,操縱X射線和中子的衍射粉末形態. 

它的目的是作為一個獨立節目,但你需要CrystalMaker計畫如果你想創造和衍射晶體不包括在這套模式.

Crystaldiffract可以處理各種晶體的粉末衍射,X-射線和中子衍射模擬,測量和索引衍射輪廓,實時交互的編輯結構和其他數據



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開發商:CrystalMaker Software Ltd
原廠網址:http://www.crystalmaker.com/crystaldiffract/whatis.html
更新日期:2011/05/11
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什麼是CrystalDiffract?

CrystalDiffract目的是讓世界的X射線(或中子)粉末衍射直觀,互動和樂趣!

CrystalDiffract讀取文件保存水晶,模擬X射線或中子衍射圖案在屏幕上,方便操作和測量工具。

實時參數控制讓你與衍射實驗和樣本設置,即時的反饋。 將這些混合物與即時創造-並能夠觀測數據加載在同一窗口-和你有一個強大的工作台應用研究人員,教師和學生。


Simulating a Phase Transition

模擬一個階段過渡到四方(藍色圖)正交晶系(紅色)。 晶胞參數可編輯上的動態,了解峰劈裂的變化。

新衍射

CrystalDiffract超越了傳統的實驗室X射線衍射,有能力來模擬衍射從最新的同步輻射X射線源(白輻射能量色散衍射),以及超高分辨率層裂中子源(時間飛行衍射)。

當然,傳統的實驗室衍射技術也包括在內,你現在你的結果超負荷作為衍射儀“跟踪”,或模擬衍射電影。

模擬混合

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CrystalDiffract可以模擬衍射圖案由多相混合物。您可以添加到一個新的階段混合只需拖放文件到一個衍射窗口,然後點擊工具欄的“組合”按鈕。

你可以有幾乎無限數量的元件,調整個別階段的比例在實時,把階段“開”或“關閉”使用複選框中的結構表。 您可以切換顯示不同衍射圖案(也許堆疊,更大的澄清),並結合在“混合模式”。




What is CrystalDiffract?

CrystalDiffract is designed to make the world of X-ray (or neutron) powder diffraction intuitive, interactive, and fun!

CrystalDiffract reads from saved crystal files, to simulate x-ray or neutron powder diffraction patterns on screen, with easy manipulation and measurement tools.

Real-time parameter controls let you experiment with diffraction and sample settings, with instant feedback. Combine these with instant mixture creation - and the ability to load observed data in the same window - and you have a powerful workbench application for researchers, teachers and students     alike.                                                                                                                                                                                 


Simulating a Phase Transition

Simulating a phase transition from tetragonal (blue graph) to orthorhombic (red). Unit cell parameters can be edited on-the-fly to see how peak splittings change.

The New Diffraction

CrystalDiffract goes beyond traditional laboratory x-ray diffraction, with the ability to simulate diffraction from the latest synchrotron x-ray sources (white-radiation energy-dispersive diffraction) as well as ultra-high resolution neutron spallation sources (time-of-flight diffraction).

Of course, traditional laboratory diffractometer techniques are also covered, and you present your resuls as a diffractometer "trace", or a simulated diffraction film.

Simulating Mixtures

mixture icon

CrystalDiffract can simulate diffraction patterns from multi-phase mixtures. You can add new phases to a mixture simply by dragging and dropping files into a diffraction window and then clicking the Toolbar's "Mix" button.

You can have virtually unlimited numbers of components, adjust individual phase proportions in real time, and turn phases "on" or "off" using checkboxes in the Structures List. You can toggle between display of separate diffraction patterns (perhaps stacked, for greater clarify), and combined in "mixture mode".


分析實驗數據

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CrystalDiffract讓你導入多個實驗板(xy)數據集與模擬數據進行比較:剛剛拖和拖放文本文件到您的衍射窗口。

你可以檢查你的實驗數據或其他雜質階段異常-甚至試圖找出一個未知相匹配使用的觀測和計算數據(結構列表,您可以通過快速掃描列表理想階段,相對於觀測數據)。

當觀測數據進行了表徵,基線和零誤差修正可以應用交互,和剩餘圖/電影顯示在屏幕上(連同的總結的平方差計算)。

情節控制

toolbar film icon toolbar graph icon

CrystalDiffract提供廣泛的陰謀控制。 你可以選擇一個模式,選擇範圍廣泛的情節樣式。 你可以指定一個精確的陰謀範圍,或搜索特定的高峰。縮放控制是為x和y軸,用放大工具和自動縮放選項。 您還可以調整前端到後端訂購多個衍射圖,並自動堆棧或崩潰的顯示。

CrystalDiffract提供了高清晰度印刷,重新取樣模擬衍射線,以配合您的打印機的分辨率。作為替代打印,您可以導出為文本文件衍射痕跡,在xy格式,您所選擇的X軸的分辨率。

保存/導出數據

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CrystalDiffract讓您保存您的工作作為一個獨立的“會議”文件,以便快速,方便地訪問您下一次使用該程序。 您還可以導出數據文件包含結構數據,上市的定制排序衍射數據,結構因素,或衍射型材(例如,在電子表格或繪製圖形程序)。

跨平台

CrystalDiffract有兩個單獨的版本,用於Windows(XP / Vista的/視窗7),或用於Mac OS X(雪豹/豹紋/老虎)。

Runs with Windows XP, Vista and Windows 7 

Mac OS X Universal

Mac和Windows版本共享相同的二進制文件格式,以及類似的功能集,使跨平台的工作和協作容易!

每個版本的設計,從底層向上,其各自的操作系統,提供正版操作系統的支持和最佳的性能-沒有妥協。





Analyse Experimental Data

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CrystalDiffract lets you import multiple experimental (xy) datasets for comparison with simulated data: just drag-and-drop text files into your diffraction window.

You can check your experimental data for impurity phases or other anomalies - or even attempt to identify an unknown phase using a match of observed and calculated data (the Structures list allows you to quickly scan through a list of ideal phases, relative to the observed data).

When the observed data have been characterized, baseline and zero-error corrections can be applied interactively, and a residual graph/film displayed on screen (together with a sum-of-squares difference calculation).

Plot Control

toolbar film icon toolbar graph icon

CrystalDiffract offers extensive plot control. You can select a pattern and choose from a wide range of plot styles. You can specify a precise plot range, or search for specific peaks. Scaling controls are provided for x and y axes, with a Magnify tool and auto-scaling option. You can also adjust the front-to-back ordering of multiple diffraction patterns, and automatically stack- or collapse the display.

CrystalDiffract offers high-resolution printing, re-sampling simulated diffraction profiles to match your printer's resolution. As an alternative to printing, you can export diffraction traces as text files, in xy format, with your chosen x-axis resolution.

Saving/Exporting Data

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CrystalDiffract lets you save your work as a self-contained "session" file, for quick and convenient access next time you use the program. You can also export data files containing structural data, listings of custom-sorted diffraction data, structure factors, or diffraction profiles (e.g., for plotting in a spreadsheet or graphing program).

Cross Platform

CrystalDiffract is available in two separate versions, for Windows (XP/Vista/Windows 7), or for Mac OS X (Snow Leopard/Leopard/Tiger).

Runs with Windows XP, Vista and Windows 7 

Mac OS X Universal

Mac and Windows versions share the same binary file format, and similar feature sets, making cross-platform working and collaboration easy!

Each version is designed, from the ground up, for its respective operating system, offering genuine operating system support and maximum performance - with no compromises.