Match! 3.11.4 粉末衍射軟體
- Match! 3.11.4 粉末衍射軟體
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類別生化統計分析軟體
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介紹Match! is an easy-to-use software for phase identification from powder diffraction data, which has become a daily task in material scientists work. Match! compares the powder diffraction pattern of your sample to a database containing reference patterns in order to identify the phases which are present. Single as well as multiple phases can be identified based on both peak data and raw (profile) data.
Match! 3.11.4 Powder Diffraction Software
• The peak searching has been improved.
• A 'long calculation time' warning message will now be
displayed if you try to run profile fitting when the
candidate list contains a large number of entries
(>1000).
• Several bugs have been fixed:
• Due to a bug, the program might have crashed
when updating peak correlations, especially if the
candidate list contained a large amount of entries
(e.g. the default 10,000). This happened quite
frequently if a "Find entry" operation" was
performed beforehand.
• A bug affecting the import of the new Thermofisher
Inel txl file format has been resolved.
• A few minor bugs have been fixed as well.
Match! Function List
Most prominent functions and features:
• Rietveld refinement (using FullProf)
Match! provides a gentle introduction into Rietveld refinement,
from fully automatic operation to the "Expert" mode. With just
two mouse clicks, you can easily transfer your data (diffraction
pattern and crystal structures) to the FullProf software and run
a Rietveld refinement.
• Indexing (unit cell determination; (using Treor or Dicvol)
Indexing is a mandatory step in crystal structure solution
from powder diffraction data, e.g. using our software package
“Endeavour”. Knowing the unit cell can also be very useful in
qualitative phase analysis, considering that cell parameters
can be used as restraints. Quite a lot of indexing programs
are available today; Match! can use two of the most prominent: Treor90 and Dicvol06.
• Structure solution from powder (using Endeavour)
Indexing is a mandatory step in crystal structure solution
from powder diffraction data, e.g. using our software
package “Ende avour”. Knowing the unit cell can also
be very useful in qualitative phase analysis, considering
that cell parameters can be used as restraints. Quite a lot
of indexing programs are available today; Match! can use
two of the most prominent: Treor90 and Dicvol06.
• Runs on Mac, Linux and of course Windows
No matter which one of these operating systems you prefer,
Match! will run on it. Of course, you can use document files
created with Match! on one platform on any other platform
as well.
• Display and compare multiple diffraction patterns
Additional experimental patterns can now be imported and
displayed on top of each other, so that you can compare
them to the main experimental pattern.
• Directly view specific phases/entries
You already know that a certain phase is present in the
sample, or you would like to check how some compound
compares to the experimental diffraction pattern? That's
pretty easy with the new version!
• Instant usage of additional information
Additional information about the sample like elements that
may be or must not be present, the density etc. can now be
applied much easier than in the previous version.
• Saving of selection criteria
Once you have entered a set of selection criteria
(e.g. elements, density etc.) that best suits your
requirements, you can save it using an appropriate
name, and recall it later on with just two mouse clicks.
• Comfortable definition of background
Simply insert, shift or delete control points in the
automatically calculated background curve using
the mouse, in order to precisely define the background
with regard to the raw data.
• Improved zooming facilities
Zoom now also implies zooming on the intensity
(and not only on 2theta) axis. In addition, you can now
simply use the mouse pointer and wheel to zoom into
the area of interest. Of course, it is also possible to
zoom to an exactly defined area (2theta/intensity).
• Batch Processing and Automatics
You are a beginner or an expert user? As you like it:
Simply adjust your skill level, in order to either give
you full control at each single step, let Match! run
the complete phase analysis automatically, or anything
in between.
• Crystallite size estimation
Once you have achieved a good fit of the peak data to
the experimental profile, you can let Match! calculate
crystallite size values based on the peak's FWHM values,
using the Scherrer formula.
• Manual Entries
While match list entries (i.e. entries/phases that have
been decided on as being present in the sample) normally
correspond to entries in the current reference database,
it is also possible to add so-called "manual entries"
(or phases) directly from scratch, e.g. by importing
crystal structure data or entering them manually.
It is even possible to enter only partial crystal
structure data sets (e.g. containing only unit cell
parameters but no space group or atomic coordinates).
• Fast single and multiple phase analyses from powder
diffraction data Qualitative as well as quantitative
analysis (RIR, Toraya,Rietveld, DOC, internal standard)
• Runs on Windows, macOS and Linux
Use free-of-charge reference patterns calculated from the
COD (incl. I/Ic), any ICDD PDF database, any old ICSD/Retrieve
version (released 1993-2002; valid licence required) and/or
your own diffraction data (or patterns calculated from crystal
structure data (e.g. CIF files)) in phase analysis
• Perform Rietveld refinement calculations, e.g. for quantitative
analysis, using the well-known FullProf in the background
• Flexible handling of reference databases (incl. user databases);
you can easily switch between different reference databases
without the necessity to perform a new database indexation
• Create reference databases for X-ray and neutron diffraction
e.g. from cif-files
• Comfortable user database manager for easy maintenance
of user data (add/import/edit/delete/sort entries)
• Powerful CIF- and ICSD/Retrieve import, incl. calculation of
powder pattern, I/Ic and density
• Atomic coordinates available e.g. in the ICSD, the ICDD
PDF-4+ or free-of-charge reference data are displayed
in the data sheets and included in the CIF- or Textfile-
exports (e.g. for Rietveld analysis)
• Displaying of Miller indices (hkl) in diffraction patterns
and entry data sheets
• Fully integrated handling of your own diffraction data
with PDF data (search-match, retrieval, data viewing)
• Automatic residual searching with respect to identified phases
• Automatic raw data processing: α2-stripping,background
subtraction, peak search, profile fitting, error correction
α2-strip ping is not required for peak searching,
search-match, qualitative phase analysis etc.
• Automatic optimization of peak searching sensitivity
• Fitting of all (or selected) peak parameters to exp. profile data
• Comfortable manual editing of peaks (add/shift/delete/fit)
using mouse or keyboard
• Semi-quantitative analysis (Reference Intensity Ratio method)
• Straight-forward usage of additional knowledge (composition, PDF subfiles, crystallographic data, color, density etc.)
• Integrated database retrieval system and viewer for PDF,
COD and user databases
• Multiple step undo/redo
• User-configurable automatic operation
• Automatic d-value shifting during search-match process
(optionally)
• Intensity contribution to figure-of-merit can be reduced
for preferred-orientation cases
• Comfortable graphical and tabular comparison of peak
data and candidate patterns
• User-configurable reports (HTML, PDF or text file)
• Viewing of crystal structures in Diamond (Windows version
of Match! only)
• Online update (automatic or manual)
• Supported diffraction data file formats (automatic detection):
• ASCII profile (start, step, intensities or 2 columns)
• Bruker/Siemens raw data (old and new) (*.raw)
• Bruker/Siemens DIFFRAC AT peak data (*.dif)
• DBWS (*.rfl, *.dat)
• DRON-3 (still experimental)
• ENDEAVOUR peak list (2 columns: 2theta/d intensity; *.dif)
• G670 raw data (*.gdf)
• GNR raw data (formerly Ital Structures) (*.esg)
• Inel raw data (*.dat)
• Jade/MDI/SCINTAG raw data (*.mdi)
• JEOL ASCII Export raw data (*.txt)
• PANalytical XRDML Scan raw data (*.xrdml)
• PANalytical/Philips peak data (*.udi)
• PANalytical/Philips raw data (*.rd, *.udf)
• Rigaku raw data (both binary as well as text files
containing '*'-keywords)
• SCINTAG raw data (*.raw, *.rd)
• Seifert
• Shimadzu raw data (*.raw)
• Siemens (*.uxd)
• Sietronics XRD scan data (*.cpi)
• Stoe raw data (*.raw)
• Stoe peak data (*.pks)
• TXRD export text files (*.txt)
• XPowder raw data (*.plv)
• XRDML raw data (*.xrdml)
Further improvements in Match! version 3 are:
• [Windows version only] Structure solution using Endeavour
• New entries can now be added to the reference database
straight away, without using the User Database Manager
or the need to create new index files in the Reference
Database Library. The new entry data can be imported
from a cif-file and/or edited manually.
• User-configurable automatic Rietveld refinement:
Parameter sequence sets for up to 10 subsequent
refinements can easily be created, stored and recalled
later on.
• New user level "Rietveld" that runs all steps automatically,
incl. selection of the matching phases and Rietveld refinement. All the user has to do is to select the raw diffraction data file to
be analyzed and wait a few seconds until the phase analysis
report is displayed.
• New specimen-displacement correction for asymmetric
geometry
• New toolbar button for "Batch" processing options
• Order of buttons in the "Search-Match/Select entries/FullProf"
toolbar has been rearranged so that it is now more logical from
left to right.
• New menu "Database" now contains all commands related to
the reference database
• Manual has been reworked and reorganized.
• The update subscription model has been introduced.
系統需求
Windoes
• Personal Computer with Microsoft Windows XP, Vista,
Windows 7, Windows 8 or Windows 10 operating system
(32- or 64-bit)
macOS
• Mac with Intel processor and macOS 10.10 "Yosemite"
operating system (or later)
Linux
• Personal Computer with Linux (Intel 64-bit), e.g. Ubuntu
RAM:
• 2 GB of RAM
HD:
• Hard disk with minimum 500 MB of free disk space
• Graphics resolution of at least 1024 x 768 pixels (1280 x 800
pixels or more recommended)
• FullProf release January 2018 (or later) required for Rietveld
refinement
Other:
• Graphics resolution of at least 1024 x 768 pixels
(1280 x 800 pixels or more recommended)
• FullProf release March 2018 (or later) required for
Rietveld refinement
Match! 3.11.4 粉末衍射軟體
• 在 peak searching 已得到改進.
• 如果您在候選列表包含大量條目 (>1000) 時嘗試運行輪廓擬合，
現在將顯示“計算時間長”警告消息。
• 修復了幾個錯誤：
• 由於錯誤，程序在更新峰值相關時可能會崩潰，
尤其是當候選列表包含大量條目（例如默認的 10,000）時。
如果事先執行了“查找條目”操作，這種情況會經常發生。
影響新 Thermofisher Inel txl 文件格式導入的錯誤已解決。
還修復了一些小錯誤。
• 影響新 Thermofisher Inel txl 文件格式導入的錯誤已解決。
• 還修復了一些小錯誤。
Match! 功能列表
最突出的功能和特點：
• Rietveld 細化（使用 FullProf）
匹配！從全自動操作到“專家”模式，對Rietveld 細化進行了溫和
的介紹。
只需點擊兩次鼠標，您就可以輕鬆地將數據（衍射圖和晶體結構）
傳輸到FullProf 軟件並運行 Rietveld 精修。
• 標定（晶胞測定；（使用 Treor 或 Dicvol）
標定是從粉末衍射數據解決晶體結構的強制性步驟，例如使用我們
的軟件包“Endeavour”。了解晶胞在定性相分析中也非常有用，
考慮到細胞參數可以用作限制。今天有相當多的索引程序可用；
Match! 可以使用兩個最突出的：Treor90 和 Dicvol06。
• 粉末結構解法（使用 Endeavour）
索引是從粉末衍射數據進行晶體結構解法的強制性步驟，例如使
用我們的軟件包“Endeavour”。考慮到晶胞參數可以用作約束，
了解晶胞在定性相分析中也非常有用。今天有相當多的索引程序
可用；比賽！可以使用兩個 最突出的：Treor90 和Dicvol06。
• 可在 Mac、Linux 和 Windows 上運行
無論您喜歡這些操作系統中的哪一種，Match！將運行它。當然，
您可以使用通過 Match 創建的文檔文件！在任何其他平台上的一
個平台上。
• 顯示和比較多個衍射圖案
現在可以導入附加的實驗圖案並相互疊加顯示，以便您可以將它們與主
要實驗圖案進行比較。
• 直接查看特定的相/條目
您已經知道樣品中存在某個相，或者您想檢查某些化合物與實驗衍射圖
的比較情況？有了新版本，這很容易！
• 即時使用
附加信息 關於樣品的附加信息，如可能存在或不存在的元素、密度等，
現在可以比以前的版本更容易應用。
• 選擇標準的保存
一旦您輸入了一組最適合您的要求的選擇標準（例如元素、密度等），
您可以使用適當的名稱進行保存，稍後只需單擊兩次鼠標即可調用。
• 輕鬆定義背景
只需使用鼠標在自動計算的背景曲線中插入、移動或刪除控制點，
即可根據原始數據精確定義背景。
• 改進的縮放工具
縮放現在還意味著縮放強度（不僅是 2theta）軸。此外，您現在可以
簡單地使用鼠標指針和滾輪放大感興趣的區域。當然，也可以縮放到
精確定義 的區域（2theta/強度）。
• 批處理和自動化
您是初學者還是專家級用戶？隨心所欲：只需調整您的技能水平，
為了讓您完全控制每一步，讓匹配！自動運行完整的相位分析，
或介於兩者之間。
• 微晶尺寸估計
一旦您實現峰值數據與實驗曲線的良好擬合，您就可以讓 Match！
使用 Scherrer 公式根據峰的 FWHM 值計算微晶尺寸值。
• 手動條目
雖然匹配列表條目（即已確定存在於樣本中的條目/階段）通常對應
於當前參考數據庫中的條目，但也可以添加所謂的“手動條目”
（或階段）直接從頭開始，例如通過導入晶體結構數據或手動輸入
它們。甚至可以僅輸入部分晶體結構數據集（例如，僅包含晶胞參
數但不包含空間群或原子坐標）。
• 從粉末衍射數據進行快速單相和多相分析
定性和定量分析（RIR、Toraya、Rietveld、DOC、內標）
• 在 Windows、macOS 和 Linux 上運行
使用免費的收費的參考模式與計算化學需氧量 （含I / Ic）中，
任何ICDD PDF數據庫，任何舊ICSD /檢索版（發布1993-2002;
需要有效的許可證）和/或你自己的衍射數據（或在相分析中從晶體
結構數據（例如 CIF 文件）計算的模式
• 在後台使用眾所周知的 FullProf 執行 Rietveld 細化計算，例如用
於定量分析
• 靈活處理參考數據庫（包括用戶數據庫）；您可以輕鬆地在不同的
參考數據庫之間切換，而無需執行新的數據庫索引
• 為 X 射線和中子衍射創建參考數據庫，例如來自 cif 文件
• 舒適的用戶數據庫管理器，便於維護用戶數據（添加/導入
/編輯/刪除/排序條目）
• 強大的 CIF 和 ICSD/檢索導入，包括。計算粉末圖案、I/I c和密度
• 在 ICSD、ICDD PDF-4+ 或免費參考數據中可用的原子坐標顯示
在數據表中，並包含在 CIF 或文本文件導出中（例如用於 Rietveld
分析）
• 在衍射圖和輸入數據表中顯示米勒指數 (hkl)
• 使用 PDF 數據完全集成處理您自己的衍射數據（搜索匹配、檢索、
數據查看）
• 關於識別階段的自動殘差搜索
• 自動原始數據處理：α2-stripping、背景扣除、peak search、
輪廓擬合、誤差校正peak searching、搜索匹配、定性相位分析
等不需要α2-stripping。
• 自動優化peak search的靈敏度
• 將所有（或選定的）peak parameters參數擬合到 exp。個人資料
• 使用鼠標或鍵盤輕鬆手動編輯峰（添加/移動/刪除/擬合）
• 半定量分析（參考強度比法）
• 直接使用附加知識（組成、PDF 子文件、晶體學數據、顏色、密度等）
• 用於 PDF、COD 和用戶數據庫的集成數據庫檢索系統和查看器
• 多步撤消/重做
• 用戶可配置的自動操作
• 搜索匹配過程中的自動 d 值轉換（可選）
• 對於首選方向的情況，可以減少對品質因數的強度貢獻
• 峰數據和候選模式的舒適圖形和表格比較
• 用戶可配置的報告（HTML、PDF 或文本文件）
• 在Diamond 中查看晶體結構（僅限 Windows 版本的 Match！）
• 在線更新（自動或手動）
• 支持的衍射數據文件格式（自動檢測）：
• ASCII 配置文件（開始、步驟、強度或 2 列）
• 布魯克/西門子原始數據（舊的和新的）(*.raw)
• 布魯克/西門子 DIFFRAC AT 峰值數據 (*.dif)
• DBWS (*.rfl, *.dat)
• ENDEAVOR 峰列表（2 列：2theta/d 強度；*.dif）
• G670 原始數據 (*.gdf)
• GNR 原始數據（以前的 Ital Structures）(*.esg)
• Inel 原始數據 (*.dat)
• JEOL ASCII 導出原始數據 (*.txt)
• 帕納科 XRDML 掃描原始數據 (*.xrdml)
• PANalytical XRDML掃描原始數據(*.xrdml)
• 帕納科/飛利浦峰值數據 (*.udi)
• 帕納科/飛利浦原始數據 (*.rd, *.udf)
• 理學原始數據（包含“*”關鍵字的二進製文件和文本文件）
• SCINTAG 原始數據 (*.raw, *.rd)
• 塞弗特
• 島津原始數據 (*.raw)
• Siemens (*.uxd)
• Sietronics XRD 掃描數據 (*.cpi)
• 斯托原始數據 (*.raw)
• 斯托峰數據 (*.pks)
• TXRD 導出文本文件 (*.txt)
• XPowder 原始數據 (*.plv)
• XRDML 原始數據 (*.xrdml)
Match! 的進一步改進！版本 3 是：
• [僅限 Windows 版本]使用Endeavor構建解決方案
• 現在可以將新條目直接添加到參考數據庫中，而無需
使用用戶數據庫管理器或在參考數據庫庫中創建新索
引文件。新條目數據可以從 cif 文件導入和/或手動編輯。
• 用戶可配置的自動 Rietveld 細化：可以輕鬆創建、
存儲和稍後調用多達 10 個後續細化的參數序列集。
• 自動運行所有步驟的新用戶級別“Rietveld”，包括。
匹配相的選擇和 Rietveld 細化。用戶所要做的就是選擇
要分析的原始衍射數據文件並等待幾秒鐘，直到顯示相位
分析報告。
• 非對稱幾何的新試樣位移校正
• “批處理”處理選項的新工具欄按鈕
• “搜索匹配/選擇條目/FullProf”工具欄中的按鈕順序已重新排列，
現在從左到右更加合乎邏輯。
• 新菜單“數據庫”現在包含與參考數據庫相關的所有命令
• 手冊已經過重新設計和重組。
• 該更新訂閱模式已被引入。
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