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Software

APEX suite for crystallographic software

Available for Windows XP and Linux Fedora Core3.

The APEX2 software has a completely new approach on how a user interacts with a crystallographic experiment. The Graphical User Interface guides the user through the complete experiment with minimal user input and maximal graphical feedback. The GUI lets the user focus on the structure determination at hand and does not require any knowledge about instrument geometry or data collection strategies. APEX2 is easy to use for the novice but has all the features required by expert crystallographers.

The software provides the highest quality data from data acquisition through data collection, integration and scaling to structure solution and refinement and report generation. The intuitive Graphical User Interface launches data collection or integration modules with a mouse click, and provides easy to understand graphical feedback about the progress and quality of the structure determination process. The underlying engines for data acquisition, unit cell determination, data integration and scaling have improved algorithms to generate superior data.

The APEX2 suite of software uses a server client setup for data collection and data processing. The server computer is connected to the instrument and controls the system. A client computer running higher level crystallographic software can connect to the server through the local network. This has several advantages:

The crystallographic software can connect from almost anywhere – the user performs the experiment from the convenience of his office.
This allows a clear separation of the instrument control from the crystallographic application – the user is only concerned about his crystallographic experiment
The server allows multiple connections – the experiment can be monitored from various locations simultaneously

SHELXTL

The propriety version of SHELXTL is now fully integrated into APEX2 and available for Windows and Linux. APEX2 wraps modern GUIs around the powerful and reliable engines ddveloped and maintained by Prof. Sheldrick at Goettingen University. The SHELXTL package is the gold standard for structure solution and refinement in Academia and Industry. The SHELXTL program suite includes XPREP for space group assignment, statistics, numerical absorption corrections, display of calculated Patterson sections, merohedral detwinning and much more. SADABS for scaling and multiscan absorption correction. XS, XL and XM form the heart of structure solution and refinement. XP and XSHELL provide atomic and molecular graphics for easy and intuitive interactive refinement of structures. XCIF produces reports from standard CIF files and formats for direct deposition to journals and databases.

All program of the package can be run in a command lines – The ultimate expert mode.

Unit cell determination

: Unit cell determination

A novel combination of Fast Fourier and Difference Vector techniques indexes the most difficult data reliably. Full non-linear least squares cell refinement with graphical feedback, Overlay of spots, Bravais Lattice determination and tools for Matrix manipulation completes this module. This plugin can be used in fully automated mode with one button operation or step by step with maximum user inervention.

Face indexing

: Face indexing

Built to dimension! Crystal description for numerical absorption correction is only a few mouse clicks away. Determine the crystal shape from a prerecorded movie with easy to use tools and intelligent helpers.

Image Analysis

: Image Analysis

The intuitive APEX2 graphical interface provides all tools for image analysis including zoom and panning, 3-D views, line graphs, rocking curves, resolution rings and many more…

Data Integration

: Data Integration

True 3-D integration with algorithms optimized for narrow and wide scans. Best and fastest integration for chemical crystallography and the more challenging data like twins and incommensurates. On the fly integration with intensive feedback including integration progress and quality, 3-D reflection

profiles, multiple component spot overlay and many more…

Reciprocal lattice viewer

: Reciprocal lattice viewer

Display and interactively modify a reflection array. Remove artifacts from strong amorphous scatterers. Visually separate twin components, determine q-vectors of incommensurates. The viewer provides many features for visualizing reciprocal space including unit cell and layer tools. A powerful tool for tackling the most challenging problems, as well as a great teaching tool!

Data collection strategy planning

: Data collection strategy planning

Specify redundancy and the time you want your experiment finished and the strategy planner will make sure that you get complete data fast! Data collection of this triclinic sample will be complete in under two hours and will reach the specified average redundancy of 4 in only 4.5 hours.

Data scaling and absorption correction

: Data scaling and absorption correction

Support of numerical and multiscan absorption correction. This plugin provides useful diagnostics and can correct for errors such as variation in the volume of the crystal irradiated, incident beam inhomogeneity, absorption by the crystal support and crystal decay. It will also improve the esds of the intensities and perform outlier rejections.

These corrections also enable larger crystals to be used for weakly diffracting crystals without introducing systematic errors.

Structure solution

: Structure solution

A graphical user interface which supports SHELXTL’s methods for structure solution. The plugin provides default setups for direct, dual-space and Patterson methods with and without structure expansion.

The user can easily modify these defaults. Easy access to statistics and relevant files. This module also includes a structure viewer for easy analysis of the structure solution result.

Structure refinement

: Structure refinement

Powerful and intuitive Graphical User Interface for structure refinement. ModernOpenGL graphics with Multiple molecule display modes. Interfaces to XL and supports disordered groups, constraints and many more advanced refinement features.

Pseudo Precession photograph

: Pseudo Precession photograph

This plugin lets you reconstruct Pseudo precession photographs pixel by pixel from a complete dataset. Visualize Thermal diffuse scattering,

Incommensurate structures, twins or whatever is waiting in reciprocal space to be discovered.

Autostructure

: Autostructure

Automated structure determination – Fast and reliable. Think of AutoStructure as an experienced crystallographer at your side who knows all the tricks to solve and refine a crystal structure. AutoStructure opens the field of crystallography to Synthetic Chemists and Novice Crystallographers, giving access to fast and reliable structure determination.

Phase ID plugin

: Phase ID plugin

This module lets you automatically combine powder diffraction frames from different shells into one composite image. Integrate 2D powder diffraction images for superior counting statistics (XRD2) and for easy comparison of diffraction patterns from bulk material and single crystal.

With export facilities to Bruker’s full suite of DIFFRACplus Powder Software for further processing.