ReadMe

Prévia do material em texto

X'Pert HighScore Plus (PW3212) Release Notes
Release: Version 2.2b
Release date: 1 - Nov. - 2006
Date of release notes: 4th of May, 2007
(c) PANalytical B.V. 2007. All rights reserved.
=========================================================================
 ATTENTION:
When you get the following message during the installation procedure, then please klick the OK button.
=========================================================================
X'Pert HighScore is a phase analysis software for powder diffraction measurements. It contains a lot of data visualization, data treatment and editing possibilities and reads almost all diffraction file formats. Parameter sets, user batches and a command line interface allow a high degree of customization and the automation of typical tasks.The user interface can be completely configured at will.
The released version 2.2b introduces proper support for using two monitors within the application. It also supports crystal structure data in the relational database PDF-4/Minerals. A big speed improvement on filtering reference patterns with crystallographic data has been realized. Support for Bruker .RAW(4) files and for other Rigaku / Scintag .RAW formats is added. Last, but not least, version 2.2b supports the PANalytical Audit Trail versions 1.2 and 1.0. 
Version 2.2b is the first version tested and running under the Windows VISTA 32 bit operating system.
Attention VISTA users:
Windows VISTA uses a strictly confined user space, the software is not yet fully adapted to this.
Changes to the tutorial files, required in some of the exercises, are possible, but they are only performed for the actual user. Other users won't see these changes. The same is true for adding user reference patterns to a reference datatabase. 
Also some changes generate an error message about writing a .BAK (=backup) file, which is prohibited in that specific tutorial folder. Just click OK in order to proceed with your tutorial exercise. It is recommended to use the Save As... option and to store the intermediate results in another folder of your choice.
Notes: 
Version 2.2b is mandatory to use crystal structure data from the PDF-4/Minerals database released in summer 2006.
The support of previous ICDD database releases in both file and relational database format is continued.
ATTENTION: Crystal structure data exported from earlier the ICDD PDF4+ in .CIF format cannot be imported into HighScore Plus, because the exported .CIF format contains errors. The product releases of 2006 by ICDD include a proper CIF export.
Language support in version 2.2b:
The Japanese or German interface is shown whenever the system locale is set to the Japanese or German setting. If you want to use the English user interface instead, please rename or remove the file "HighScorePlus.DE" respectively "HighScorePlus.JPN" in the HighScore program directory.
1.	Compatibility with previous and current SW versions
X'Pert HighScore Plus v.2.0x, v.2.1x, v.2.2, v.2.2.a
Installing this version 2.2b of X'Pert HighScore Plus will ask you to remove any previous installation of X'Pert HighScore Plus from the computer.
Note:
All existing HighScore Plus documents in *.HPF file format can be opened with version 2.2a.
Attention:
Version 2.2, 2.2a and v.2.2b documents in *.HPF format are cannot be opened with previous versions (2.1, 2.0) of HighScore Plus. Use the *.IDF format for a partial compatibility with previous versions. 
X'Pert HighScore v.1.0x, v.2.0x, v.2.1x, v.2.2, v.2.2a
Installing this version 2.2b of X'Pert HighScore Plus will force the removal of any previous installation of X'Pert HighScore from the computer.
Note:
Existing HighScore v.1.0x documents in *.CAF file format are compatible (read and write) with version 2.2b of HighScore Plus. All HighScore v.2.x documents in *.HPF format can be opened with version 2.2b of HighScore Plus.
Attention:
Version 2.2, 2.2a and 2.2b documents in *.HPF format cannot be opened with previous versions (2.1, 2.0, 1.x) of HighScore. Use the *.CAF format for a partial compatibility with previous versions. 
2.	Computer Operating System and Hardware Requirements
Operating Systems 
X'Pert HighScore Plus is designed for the Windows 2000 / XP VISTA operating systems. It has been tested for Windows XP Professional edition service pack 1 and 2 and for Windows 2000 service pack 4. It is fully functional on Windows on Windows NT 4.0. The Internet Explorer v.5.5 or higher is required to support XRDML files.
Note:
Support of 21 CFR part 11 in combination with the PANalytical Audit Trail software (PW 3295) is only possible on the Windows 2000 / XP / VISTA operating systems.
X'Pert HighScore Plus is a single instance multiple document interface (MDI) application.
Recommended Configuration
Operating System 	Windows VISTA operating system
	Windows XP operating system (service pack 2 or later)
	Windows 2000 operating system (service pack 4 or later)
Processor	Pentium 4 or compatible, 2 GHz (or faster)
Internal memory 	512 Mbytes (1024 Mbytes for simultaneous analysis of many scans like in screening experiments)
Hard disk space free	10 Gbytes (or more) depending on the amount of data
	and on the reference database(s)
Monitor	Super VGA Monitor (17 inch or more) with a desktop area of 1024*768 pixel,
	multiple monitors within the HighScore application are supported
Minimum Configuration
Operating System	Windows NT 4.0 operating system (service pack 6a)
	Note: no support of 21 CFR part 11, no audit trail SW (PW3295)
Processor	Pentium 3, 500 MHz (or equivalent)
Internal memory 	256 Mbytes
Hard disk space free	1 Gbytes
Monitor			Super VGA Monitor (17 inch) with a desktop area of 1024*768 pixel
3.	Installation
3.1. Contents of the installation disk
X'Pert HighScore Plus is distributed on CD-ROM.
The CD-ROM contains the program and help files as well as example files. 
Most of the files are available in archived format, ready for set-up.
You must have MS Internet Explorer v.5.5 or higher installed. The language version of the Internet Explorer must match the language of the installed operating system.
After the installation of the HighScore Plus software the Cortona plugin is installed. This plugin is required to display crystal structure data.
3.2. First Installation of X'Pert HighScore Plus
The installation can be executed under the following Windows 32bit operating systems: Windows NT / 2000 / XP / VISTA. 
If Windows is already running, you better close all other applications before installing X'Pert HighScore Plus.
ATTENTION: 
You must have administrator rights in order to install X'Pert HighScore Plus.
The general installation program for PANalytical Software will guide you through the installation of all modules from the CD-ROM.
Note:
If your CD-ROM drive is not configured for "Autoinsert" notification, start "Setup.exe" from the root folder on the CD-ROM.
When the installation is successfully finished, a new program group "X'Pert HighScore Plus" appears under "C:\Program Files\PANalytical" (default installation) and in the start menu under "Programs>PANalytical X'Pert HighScore Plus". The symbol for the main program X'Pert HighScore Plus is put on the desktop.
Select "Custom Installation" if you want to change the folder the software is installed in.
3.3. Installation of a new version of X'Pert HighScore / Reinstallation
If you have a former version of X'Pert HighScore (Plus) on your PC, it is either automatically deinstalled before the new version is installed, or you are asked to manually deinstall the existing version first. The personal settings of previous versions 1.x are incompatible with version 2.2x of X'Pert HighScore Plus and are not preserved, personal settings from version 2.x are preserved during a reinstallation.
See chapter 3.5 how to remove a previous version or how to preserve / remove the personal settings.
3.4. Using X'Pert HighScore Plus under Windows NT / Windows2000 / XP
To convert an original ICDD database (flat files or relationaldatabase format) you must have write permission on the target folder (the folder the converted database is written to).
ATTENTION: To edit reference pattern information or to add user reference patterns the converted database files must NOT have the "read only" attribute!
3.5. Removing X'Pert HighScore Plus
Go to "Add/Remove programs" in the Control Panel and select "PANalytical X'Pert HighScore Plus".
Click the Remove button to remove the application. All personal settings are remembered and will be available again after re-installing X'Pert HighScore Plus.
Note: 	
To remove the personal settings, proceed as follows:
Go to the"HelpExternals" subdirectory of the X'Pert HighScore Plus installation directory. Look for the file "RemoveAllHighScorePlusSettings.REG". Either doubleclick the file or right-click the file and select Merge. 
All personal settings will be deleted from the registry. After starting the HighScore Plus application again, the default settings are the only choices left.
You can export (backup) all user settings to an .INI file first.
3.6. Upgrading from X'Pert HighScore to X'Pert HighScore Plus
In order to get all additional options of X'Pert HighScore Plus shown in the user interface, please proceed as follows:
·	Export all user settings, if you want to keep your user batches and parameter sets for future use (Customize => Export User Settings ...).
·	Delete the HighScore registry. Go to the installation folder, select the subfolder "HelpExternals", double-click the item "RemoveAllHighScorePlusSettings.reg" and select Merge. You need administrator rights for this action.
·	Remove the HighScore application (Control Panel => Add / Remove Software...). 
·	Install the HighScore Plus application.
·	Import all parameter sets (not the user settings) (Customize => Import Parameters...).
4.	Known inconveniences
·	There is a small error with log intensity scaling when you zoom into the y-axis.
·	Reading .CIF files containing peak data is not possible, writing such files works OK. Reading and writing of .CIF files containing only structure data is OK too.
 
5.	Differences with version 2.2a:
·	Runs under Windows VISTA, all internal data exchange / storage is put in the user space.
·	Support of the new PANalytical Audit Trail version 1.2, next to the old version 1.0.
·	Problems with docking and saving desktops while working with multiple monitors in HighScore Plus are solved.
·	A big speed improvement for reference pattern retrieval by crystallographic data is realized.
·	Import of Bruker .RAW, version 4 files is supported
·	Import of Rigaku and most Scintag .RAW files is supported
·	Contains McMaille version 4, single processor indexing
·	A stop batch button is available during the execution of a batch program.
·	Changes with the object inspector on a non-anchor dataset are stored properly in the history.
·	Inserting patterns manually into the pattern list does no longer change the colors and visible columns of the list.
·	The isolines view does show negative values too.
·	Some minor bugs in the calculators are solved.
·	Improvements for cluster analysis comprise:
·	Possibility to change cluster / scan colors on the "Distances" page.
·	(Sortable) list of clustered scans / properties on the "Distances" page.
·	Thumbnails view: Show marked scans only.
·	More properties added to connect with individual clusters in the PCA plot.
·	Structure data from the ICDD PDF-4/Minerals product are supported now.
·	An error in convert pattern to phase on a German locale is solved. 
6.	Differences with version 2.2:
·	Supports the conversion of the new ICDD database releases from summer 2006.
·	Introduction of public parameter sets, which are available to all users of the PC. This makes it much easier to set up parameters or even a batch procedure for a group of operators or students.
·	New treatment with a fast Fourier filter for background removal or smoothing. 
·	Reference patterns and candidate patterns now can show the CAS (chemical abstracts system) number, the crystal system and the unit cell. These are also available as pattern legend items. (This function requires a new conversion of your reference database.)
·	Pasting reference patterns from one dataset to another dataset is possible.
·	You can now decide to report any report item with or without its field identifier (either "Sample ID: MySample" or "MySample" only).
·	A wizard allows to enter refinement limits as relative percentages, either for a single refinement item or for groups of items.
7.	Differences with version 2.1a, 2.1b:
·	Cluster analysis now contains silhouettes, manual clustering, thumbnails view, fuzzy clustering, export and import of correlation matrices to combine cluster results of different techniques.
·	Autoscale analysis allows (semi-)quantitative phase analysis based on observed and scaled reference patterns, just like the Excel-based "FullPatt" software. It does handle completely amorphous patterns, extreme textures and other hard-to-simulate stuff very well.
·	LiveLattice allows to move indexed peaks with the pointer and to observe the changing lattice on-the-fly for all crystal symmetries.
·	Audit trail mode: Problems with user login on a non-english OS PC are fixed, export of .BMP graphics is reestablished.
·	Structure data: Integration of PDF4+, PDF4-Minerals structure data finished. If no phases are present in the actual document, then the phases including structure data are automatically generated from the "accepted" reference patterns. If you have the PANalytical version of the ICSD database installed too, the automatic retrieval of structure data even works for calculated PDF2 or PDF4 reference patterns, that point to an ICSD collection code.
·	DICVOL04 used next to DICVOL91, the new version deals better with impurity lines. 
·	Fast-Open method to deal with multiple .XRDML files like those from screening experiments.
·	Support of repetitive- and wobble-scans in .XRDML format.
·	Reports are better customizable, the use of templates for printing graphics is enabled.
·	Better 3D-graphics, a real Z-axis is supported.
·	The same recent folders for File, Open and File, Insert commands can be activated as a program setting. 
·	Many small bugs and annoyances are removed.
·	Help system with new index and better explanation of the scripting language.
8.	Differences with version 2.1:
·	An anchor dataset now gets the name of the inserted scan, if the inserted scan is the first scan.
·	.RD file import error corrected.
·	GSAS .RAW file import error corrected.
·	GSAS file export error for small step sizes is corrected.
·	Upside-down scan display after opening a measurement is corrected
·	The batch PrintIdeAll with no results printed the previous result, this bug is fixed.
·	Adjustment of the display scale with the slider is now possible for all reference patterns.
·	A structure standardization error with monoclinic structures is solved.
·	ESD's for zero shift and background parameters are now calculated.
·	Rietveld refinements are twice as fast as before.
·	The import of constraints was sometimes improperly handled. This bug is fixed.
·	Inserting multiple single structures now uses different colors for each structure.