X-Ray Diffraction (XRD) - High Throughput X-Ray Diffraction System for Material Development in Combinatorial Samples by PANalytical

Topics Covered

Background
High Throughput X-Ray Diffraction (XRD) for Industrial Process Control Laboratories
Combinatorial Chemistry in Material Development
High Throughput X-Ray Diffraction for Combinatorial Samples
Reflection Mode Analysis for Beam Placement on Samples
Automated Data Analysis for Multiple Samples
Enhanced clustering capability
X’Pert PRO MPD Data Analysis

Background

PANalytical is the world’s leading supplier of analytical instrumentation and software for X-ray diffraction (XRD) and X-ray fluorescence spectrometry (XRF), with more than half a century of experience. The materials characterization equipment is used for scientific research and development, for industrial process control applications and for semiconductor metrology.

PANalytical, formerly Philips Analytical, employs around 800 people worldwide. Its headquarters are in Almelo, the Netherlands. Fully equipped application laboratories are established in Japan, the USA, and the Netherlands. PANalytical’s research activities are based in Almelo (NL) and on the campus of the University of Sussex in Brighton (UK). Supply and competence centers are located in Almelo and Eindhoven (NL). A sales and service network in more than 60 countries ensures unrivalled levels of customer support.

PANalytical is certified in accordance with ISO 9001:2000 and ISO 14001.

The product portfolio includes a broad range of XRD and XRF systems and software widely used for the analysis and materials characterization of products such as cement, metals and steel, plastics, polymers and petrochemicals, industrial minerals, glass, catalysts, semiconductors, thin films and advanced materials, pharmaceutical solids, recycled materials and environmental samples

High Throughput X-Ray Diffraction (XRD) for Industrial Process Control Laboratories

In many R&D and industrial process control laboratories, there is a clear need for high throughput X-ray diffraction (XRD). This is particularly evident in drug discovery, new materials research polymorph screening and quality control, where a large number of samples may require preparation, measurement, data analysis and reporting. PANalytical’s state-of-the-art X’Pert PRO MPD, equipped with automated sample changer and high speed, high resolution X’Celerator detector, can already measure hundreds of full scans ever day. Now, with a range of additional tools, it provides the total solution for high throughput XRD.

Figure 1. HTS stage in reflection mode with computer-controlled slits and X’Celerator detector

Combinatorial Chemistry in Material Development

Combinatorial chemistry methodology is making an important contribution to the timely and cost-effective development of new compounds and materials. Arrays of materials are created under a variety of conditions and are often presented in multi-well plates. Analyzing these samples in situ can both save time and reduce costs in the development process.

High Throughput X-Ray Diffraction for Combinatorial Samples

PANalytical’s high throughput solution for combinatorial samples includes:

High throughput screening stage for transmission or refl ection mode analysis on multi-well plates or for mapping of large samples or components
State of the art optics
High speed, high resolution X’Celerator detector
Powerful X’Pert Software to automate analysis and reporting

Transmission analysis of multi-well plates, using PANalytical’s exclusive Focusing Mirror technology in combination with the X’Celerator detector, generates data with the highest possible resolution

Figure 2. X’Pert Operator Interface automates measurement of a batch of samples such as a multi-well plate. Data collection programs and analysis batch routines are specified for each multi-well, or group of multi-wells, with a single click

Reflection Mode Analysis for Beam Placement on Samples

Reflection mode analysis, with computer-controlled divergence and anti-scatter slits, offers excellent control of beam placement on samples. This eliminates cross-talk between neighboring wells at low 2Theta angles.Your X’Pert PRO MPD equipped for high throughput analysis of multi-well plates is by no means a dedicated system. With our exclusive PreFIX technology for attaching stages and optics, you can re-configure your system in minutes for other experiments, such as heat and humidity testing, without any alignment procedure.

Automated Data Analysis for Multiple Samples

The ability to measure more samples, faster, produces large numbers of data files each needing processing. Since automation of data analysis and reporting are essential elements in any high throughput solution, PANalytical has developed X’Pert HighScore Plus software. This is the most complete diffraction analysis toolbox available, providing automation of search/match/ identification, Rietveld refinement (and quantification) and percent crystallinity
determination - with the added benefit of cluster analysis.

Enhanced Clustering Capability

PANalytical has expanded the clustering capability of X’Pert HighScore Plus software. By organizing scans into clusters according to their similarity, the number of scans requiring further analysis is greatly reduced. New features, including the facility to process and cross-correlate data from complementary techniques such as Raman and Nuclear Magnetic Resonance (NMR) spectroscopy, cluster validation by silhouettes and mixture detection by fuzzy clustering, make X’Pert HighScore Plus the most complete diffraction analysis toolbox currently available. Graphical displays of clustering results, percent crystallinity, cross-correlation with other techniques, Rietveld quantitative pie charts, and even pass/ fail well-plate display can be produced.

X’Pert PRO MPD Data Analysis

Report generation using Microsoft Word or RTF document templates can be included in X’Pert HighScore Plus automation scripts. To suit individual requirements, the report template can be configured to show a history of all data processing steps.