X射线衍射(XRD)

diffrac.eva

软件的分析1 d和2 d x射线数据ets including visualization, data reduction, phase identification and quantification, statistical evaluation.

General Scan Evaluation

常规数据和尖端研究

Punti salienti

The Swiss Army Knife of the X-ray Diffractionist

diffrac.evaprovides tools for the quick analysis of one- and two-dimensional diffraction data. It supports all Bruker detectors and XRD scan types. The EVA functionality covers a broad analytical spectrum from data reduction, basic scan evaluation and presentation, detailed peak analysis, phase identification and quantification, to the determination of crystallinity and crystallite size.

EVA interfaces with all relevant databases for phase identification and may additionally use crystal structures and complementary chemical composition information from e.g. XRF based chemical analysis for its award-winning species dentification.

此外,fiffrac.eva支持源自当今快速检测器的大数据的有效评估,使用原位环境,高通量筛选或空间分辨的测量结果。该软件提供了特定的图表类型,还提供了用于聚类分析和基于图案匹配的晶体和无定形物种鉴定和定量的高级化学计量学工具。

It fully supports conventional file-based tasks but also integrates the DIFFRAC.SUITE database infrastructure for daily work, even in controlled environments as required by the 21 CFR Part 11 regulations for the pharmaceutical industry.

Finally, DIFFRAC.EVA is used for the preparation of publication ready graphs and user specific reports, either directly in EVA or using the DIFFRAC.SUITE RESULTS-MANAGER and the instrument database.

Caratteristiche

减少数据,可视化和操纵

diffrac.eva是获得测量第一印象的首选软件。一个重要的步骤是,从一个或几个稳定检测器的快照图像减少了数据,或者将像素从扫描2D检测器重新添加到常规的1维XRD数据中。EVA提供了良好的工具来进一步分析这些1D数据。从常规信号处理到扫描算术和更先进的技术,可以查看单个峰和完整的扫描。

大数据可视化和特征提取

EVA中的聚类分析提供了对大型X射线数据集的更深入的理解和直观的表现。

The cluster analysis tool is an adaption of the well-known Polysnap software. It assists in the identification of known and unknown samples, analyzes mixtures, outliers, and assists in quality control. It is used for high-thoughput screening but also for analyzing non-ambient data.

diffrac.eva - 集群分析,3D MMDS视图
度量多维缩放是一种以3D图形表示群集分析数据的方法。EVA还提供PCA图和最多6维图表,以可视化其他信息。

Large Data Sets and Supplementary Information

The multi-scan reader quickly loads hundreds of scans and provides a simple overview in a two-dimensional representation. Outliers in regular quality control measurements are easily spotted and specific scans worth a detailed examination can be extracted from reciprocal space maps or series of non-ambient or in-operando measurements.

Supplementary scan information such as measurement position, temperature, humidity, charge states, or even intensity of an individual peak or the amount of amorphous background can be visualized in the side-view. Again, this assists in finding scans of interest for the further examination of phase transformations, the decomposition or formation of phases.

bragg2d

A simple way of monitoring sample morphology (i.e. spottiness due to uneven grain size, texture or preferred orientation because of alignment of crystallites in the specimen holder) is achieved by utilizing the large beam footprint and the high resolution of the Bragg-Brentano geometry in combination with asymmetric 1D detection using the LYNXEYE detector family. DIFFRAC.EVA is used to visualize those data and to select individual scans for further detailed inspection.

阶段分析

自首次发行以来,EVA的搜索/匹配模块通常被认为是相位识别的最可靠,最准确的工具。相应地,伊娃(Eva)在国际搜索比赛中表现最好(Le Meins等,2002,www.cristal.org/smrr)。从那时起

  • Highly sophisticated residual search with respect to already identified phases, thus greatly improving analysis of minor phases
  • 支持可变计数时间(VCT)和动态束优化(DBO)数据,以进行高度准确的痕量分析,这要归功于检测下限量显着降低(LLOD)
  • Simultaneous search in multiple reference databases, such as the ICDD PDF2/PDF4+/PDF4 Minerals/PDF4 Organics databases
  • 分组候选模式阶段,以处理相似或几乎相同参考数据库条目的越来越多的数量
  • 识别阶段and accurate quantitative phase analysis based on RIR (reference intensity ratios) values

受益人

EVA Advantages

  • 完整收集用于数据集成和评估的最佳算法
  • 创新的设计和操作概念,以最大程度的简单性和灵活性。
  • 它充分利用了现代计算机和操作系统,例如多线程,专用并行化,本机64位支持
  • Real-Time-Preview of all evaluations for visual validation
  • Reversing an action? No problem! EVA allows to undo and redo
  • Highly flexible GUI adapts to the available user hardware, best operation practices and requirements of the various software modules
  • Customization to user preferences for individual window layouts, column configurations and screen settings
  • 与五件套件测量和结果管理器软件的高度集成
  • An extensive step-by-step tutorial makes EVA easy to use from the very beginning.

应用

您的分析挑战是什么?

峰值和相位监测

Numeric area or analytic profile analysis of individual peaks is used for quality control, for monitoring the formation or transformation of crystalline species, or for automatic determination of peak/background or signal/noise ratio

结晶度确定

通过仔细评估基线与扩展扫描范围内的峰值分离来评估结晶度(或材料中的晶体与非或纳米结晶物种的比率)

结晶石尺寸确定

The peak width correlates inversely with the size of crystallites. The Scherrer equation quantifies this relation. The crystallite size in DIFFRAC.EVA is obtained from the numeric area or analytic peak profile analysis

识别阶段

diffrac.eva提供了有效匹配XRD测量与参考数据库的工具。这允许快速甚至自动鉴定超过440.000的混合物中的物种,超过550.000已知的有机晶体化合物

Quantitative analysis

基于成列表的参考强度比的半定量分析用于快速量化经典棍棒图案或完整曲线拟合的混合物。内标的使用还允许在混合物中确定WT-%无定形

晶体学参数

每种晶体材料典型的几何参数可以用diffrac.eva优化,考虑仪器和样品畸变

Cluster Analysis

Hierarchical similarity analysis and visualization in up to 6 dimensions, sorting, automatic amorphous determination and mixture analysis, asking questions like: do I know this material?, to what known material is it similar?, what are typical representatives of material groups?

Scan Matching

Identification and quantification of materials not known to the databases is possible by using correlation analysis and measured reference scans. This does not only apply to pure phases but permits the identification of materials that are well defined mixtures of phases themselves

摇摆曲线

Rocking curves, obtained from 2D detector data measured at series of different sample orientations can be used for a quick quality check of single crystals or thin films

Specifiche

diffrac.evaSpecifications

版本

该软件的当前版本是diffrac.eva v6,fiffrac.part 11 V7

数据库兼容性

版本8和两个版本向后兼容R/W访问

遵守

CGXP/21CFR第11部分

Operating system

Windows 8和10

32- and 64-bit

Supporto

保持fiffrac.eva的最新

Free Maintenance Update

The free DIFFRAC.EVA Maintenance Update renews your EVA version to the most recent release. Regardless of your EVA license level, you can always download the latest Maintenance Update from www.brukersupport.com, free of charge!

Download process

  • Register at布鲁克客户支持
  • 单击“软件”按钮
  • Search for the DIFFRAC.EVA Maintenance Update
  • Download the update

Bug修复

By keeping your DIFFRAC.EVA up to date, you will benefit from all bugfixes made for the current but also all previously released versions, regardless of the license level. DIFFRAC.EVA Maintenance Updates are cumulative and can therefore be applied to any previous version.

What are Upgrades?

diffrac.evaMaintenance Updates do not come with new features. If you want to benefit from features introduced in new major releases you need to purchase the latest DIFFRAC.EVA upgrade.