Icdd Pdf 4 Database Download
Melvin Amey
Access to the ICDD (international Centre for Diffraction Data) Powder Diffraction Files (PDF-4) is restricted to UCI users only - users must go to Computer #563 in the Science Library Grand Reading Room (2d floor). That single computer with this database can be reserved for increments of 30-120 minutes using the Library Reservations system at
PDF-4 contains 480,000+ entries combining the world's largest sources of inorganic diffraction data from crystals and powders ina single database. There are 134 display fields coupled with 80 searches and the database is designed to support automated quantitative analyses by providing key reference data required for these analyses featuring digitized patterns, molecular graphics and atomic coordinates. These features incorporated in PDF-4+ enhance the ability to do quantitative analyses using third party software by any of three methods
For Help and Assistance in using the PDF-4 database:
When you run the PDF database, click on Help > Help Contents to see the help file and learn the basic mechanics of the database features.
Due to events in Eastern Europe and sanctions put in place by the US and international governments,
ICDD has suspended the sale of ICDD databases and software to the Russian Federation until further notice.
PDF-4/Minerals is the most comprehensive collection of mineral data in the world! Ninety-seven percent of all known mineral types, as defined by the International Mineralogical Association (IMA), are represented in the database.
The International Centre for Diffraction Data (ICDD) maintains a database of powder diffraction patterns, the Powder Diffraction File (PDF), including the d-spacings (related to angle of diffraction) and relative intensities of observable diffraction peaks. Patterns may be experimentally determined, or computed based on crystal structure and Bragg's law. It is most often used to identify substances based on x-ray diffraction data, and is designed for use with a diffractometer. The PDF contains more than a million unique material data sets. Each data set contains diffraction, crystallographic and bibliographic data, as well as experimental, instrument and sampling conditions, and select physical properties in a common standardized format.
The ICDD is a nonprofit scientific organization working in the field of X-ray analysis and materials characterization. The ICDD produces materials databases, characterization tools, and educational materials, as well as organizing and supporting global workshops, clinics and conferences.
Products and services of the ICDD include the paid subscription based Powder Diffraction File databases (PDF-2, PDF-4+, PDF-4+/Web , PDF-4/Minerals, PDF-4/Organics, PDF-4/Axiom, and ICDD Server Edition), educational workshops, clinics, and symposia. The ICDD is a sponsor of the Denver X-ray Conference (DXC) and the Pharmaceutical Powder X-ray Diffraction Symposium (PPXRD). The ICDD also publishes the journals Advances in X-ray Analysis and Powder Diffraction.
PDF-4+/Web 2023 is licensed for use on a PC that has the PDF-4+/Web hardware dongle attached. The software may be installed on any number of computers; however, the licensed software can only be operated on the computer with the dongle attached. For concurrent access to the PDF-4+/Web database, additional licensed dongles must be purchased. Each dongle must be registered to enable a connection to the ICDD database server.
It is expressly prohibited to connect via a network, desktop sharing, or screen sharing software to the computer carrying the dongle for the purpose of accessing the PDF-4+/Web database.
The PDF-4+/Web 2023 database contains integrated data mining software and ICDD's search-indexing software, SIeve+ (sold separately). In order for SIeve+ to be activated, a license for SIeve+ must be purchased from ICDD or your vendor. The full license period is for one year following the date of registration.
RETURN POLICY
Products may be returned within 30 days from the invoice date for a full refund or credit (excluding shipping/handling). Please visit www.icdd.com/products/ordering for further information. Registered products do not qualify.
HELP DOCUMENTATION & TUTORIALS
Explore the capabilities of PDF-4+ 2023 with our extensive Help documentation, online tutorials and videos. The Help files include a Table of Contents and fundamental information on how to use the database. The online tutorials are designed to demonstrate the features, applications, hints and shortcuts for your PDF-4+ product. Please visit www.icdd.com/resources/tutorials/
Significant figures vary throughout the database. In the early years, two significant figures beyond the decimal point were usually the best that could be obtained. Currently, up to seven may be supplied.
The original data was experimentally derived. As other sources of data were added to the database, prefix numbers were assigned to the source. Specific subsets of the database can be searched separately and results sets can be sorted by source. This is useful when the compound is a known type (mineral, organic) or a data-gathering method is prefrered (experimental, calculated).
Twelve drugs containing sildenafil compounds (sildenafil citrate and sildenafil base) were examined using X-ray studies and thermal analysis. According to the manufacturer's information, the presence of sildenafil was confirmed in all investigated drugs. The positions of diffraction lines (value of 2θ angle) agree with the patterns presented in the ICDD database, Release 2018 (ICDD-International Centre of Diffraction Data). The difference expresses the agreement in the position of the diffraction line between the tested substance and the standard. A good agreement is when this difference is less than 0.2. The values of interplanar distances dhkl are also compatible with the ICDD database. It indicated that the drug examined was genuine. Because all drugs are mixtures of different substances (API and excipients), the various diffraction line intensities were detected in all observed X-ray images for the tested drugs. The intensity of the diffraction line depends on many factors, like the amount of substance, coexisting phases, and mass absorption coefficient of the mixture. The thermal analysis confirmed the results obtained by the X-ray study. On DSC curves, the endothermic peaks for sildenafil compounds were observed. The determined melting points of sildenafil compounds corresponded to the values available in the literature. The results gathered by connecting two methods, X-ray study and thermal analysis, can help identify irregularities that may exist in pharmaceutical specimens, e.g., distinguishing genuine from counterfeit products, the presence of a correct polymorph, a lack of active substance, an inaccurate amount of the active substance, or excipients in the tested drug.
IntroductionCMPR is a multipurpose program that can be used for displaying diffractiondata, manual- & auto-indexing, peak fitting and other nifty stuff. I started writing this program as a replacement for a program by the same name that was part of my VAX Powder Suite package. This version of CMPR has evolved to have many features not present inthe VAX program.I consider CMPR to be my "swiss army knife" for diffraction. Any useful manipulation that I need that does belong anywhere elsewill probably end up in CMPR.The LOGIC program also dates back to the Powder Suite package. It is used to locate entries in the ICDD-JCPDS PDF-2 powder diffraction database that match specifed conditions, i.e. contain certain elements and not others, have peaks in certain locations, but do not have peaks in certain other locations.The database must be licensed from the International Centre for Diffraction Data for every computer where the database will be used. The VAX LOGIC program originated the concept offull Boolean logic searching of multiple database fields, whichis now the basis for the ICDD PDF-4 product. Unlike the ICDD's PDF-4 product,LOGIC allows searching on only a very limited number of fields: chemical composition, number of unique elements, peak positions & intensities, subfiles and entry number, but logical constraints on these fields may be"mixed & matched."Entries can also be located that by matchingtext strings. The capabilities of LOGIC can also be accessed with in CMPR, which allows database patterns to be plotted along with experimental data.Note that if access to the ICDD database is not purchased, the LOGIC programcan be run only with test data. No such requirements apply to the CMPR program, which is freely distributed. Both CMPR and LOGIC should run on most common computer platforms, provided Tcl/Tkand (for CMPR) BLT are ported (see below).CMPR and LOGIC are developed and tested by the author primarily in UNIX (SGI and Linux computers), and increasingly with Mac OS X (10.2), but only limited testing is done in Windows (-95 through -XP).Bugs are usually fixed quickly when reported, but may not be known to the author if not reported.Copies of theTcl/Tk and BLT packages, are included in the Windows, Mac OS X, Linux & SGI distributions, but will need to be loaded separately on Unix platforms.Program Documentation
- If you will be using the ICDD-JCPDS PDF-2 powder diffraction database, you should install that first.
- Download and run the CMPR/LOGIC self-installer (7 Mb) from the NIST website: +logic.exeor one the CCP14 mirrors[(UK), (Canada), (US) or (Australia)].
- Run the self-installer program, which will take you through the usual process of installing a Windows application, including offering you several choices:
- Where should the programs be installed on your computer? The default answer of c:\Program files\CMPR will be fine for most people.
- Where in the startup menu should the shortcuts to CMPR and LOGIC be placed?The default answer of a folder named CMPR & LOGIC will be fine for most people.
- Should the CMPR and LOGIC shortcuts also be placed on the desktop? This is a matter of personal preference.
- Should the ENCODE program be run to create the files need by LOGIC fromthe ICDD PDF-2 file? The ENCODE program reads the ICDD-JCPDS PDF-2 powder diffraction databaseand creates the index and pointer files needed to use the LOGIC program.If the PDF-2 file is not available, a small amount of test data is distributed with the program to use in the ENCODE program to demonstrate how LOGIC works.
If a newer version of the cmpr+logic.exe program is available. That program may be run to update the distribution files. On occasion, newer versions may be released only as a compressed Zip archive on the NIST web site: _alpha.zipor one the CCP14 mirrors[(UK), (Canada), (US) or (Australia)]. To update using this distribution, download the cmpr_alpha.zip file. Expand using pkzip, winzip or built-in software in the newer versions of Windows. Finally, merge the contents of the .zip file into the location where CMPR is already installed (for example C:\CMPR\)Mac OS X:A special binary CMPR distribution for OS X is provided,which makes CMPR easy to install. The only prerequisite is that X11 (X windows)must be installed before CMPR may be used.
- Install X11.For information on loading X11, see the appropiate section in the EXPGUI documentation OS X.
- If you will be using the ICDD-JCPDS PDF-2 powder diffraction database, you can install that either before or after installing the CMPR & LOGIC software. You will either need to use a Windows PC to unpack and install the database from CDROM and then move the file to your Mac(note that you may not access the file from two computers on a single license),or you will need to get a copy of the database from the International Centre for Diffraction Data in a format that can be read on your system (for example, a CD-ROM with the database compressed using PKZIP/WINZIP or gzip).
- Download the CMPR & LOGIC programs. Obtain the CMPR distribution as a Mac disk image (.dmg file) from the NIST website: _cmpr.dmg (7 Mb)These files can also be downloaded from the CCP14 mirrors[(UK), (Canada), (US) or (Australia)].
- Mount the osx_cmpr.dmg file you downloaded by double-clicking on it in the Finder(this happens automatically in Safari).This should give you a new volume in your top-level ("Computer") finder window called "CMPRvol"; clicking on the CMPRvol icon either on your desktop or in a finder window will bring you open a finder window with a single folder ("cmpr") present. Drag the cmpr folder to a convenient location on your hard disk using the Finder.While you can run CMPR & LOGIC from the compressed, read-onlyosx_cmpr.dmg file, it runs faster when expanded into a folder on your hard disk. If you will copy the directory from the command line, be sure to use a command such as "ditto -rsrcFork" which will preserve resourcefork information.To dismount the volume, drag the CMPRvol icon from the desktop or "computer" (top-level) finder window to the trash.
- Using the CMPR AppleScript app.The OS X version of CMPR & LOGIC has an AppleScript application in the "cmpr" folder. This AppleScript will start X11, if needed and then lauch CMPR. (If you have ideas for improving the script, the code can be found in file cmpr_app.txt)The CMPR AppleScript can be used in two ways:
- Double-clicking on the icon will launch CMPR so that it starts with the "file open" window in your home directory. This window can then be used to navigate to access/create experiments in other folders.
- Dropping one or more data files will cause those files to be read. If there is more than one known file format matching the file extension, you will be given a chance to select the format.Dropping a folder onto the CMPR icon will cause CMPR to be started with in that folder. It is possible to drag both a directory and files onto the CMPR icon.
- Installing CMPR AppleScript app in Dock or Desktop (optional).You may find it convenient to drag the CMPR icon to the dock, for easy access.Alternately, you may find it convenient to place the CMPR on the Desktop orin a folder where it will be easy to access. Note, that this CMPR app will not work correctly if copied or moved to another folder -- instead create an alias (for example using the Finder Command-L key). Then move the alias where desired.
- Index the PDF-2 database (optional)If you will use the ICDD-JCPDS PDF-2 powder diffraction databaseyou will need to run the ENCODE script (see below). The script can be invoked from within CMPR using the Options/"Install ICDD Database" menu option. It can also be accessed the "pdfencode" shortcut described above, or by typing /sw/bin/wish /my/install/path/cmpr/logic/encode/encode.tclRerun this Encode script to upgrade the PDF-2 database.
- include the CMPR directories in the search path (not recommended)
- create short shell scripts that call these Tcl/Tk scripts
- create links in a system directory to the Tcl/Tk scripts
- If you will be using the ICDD-JCPDS PDF-2 powder diffraction database, you should install that first. You will either need to use a Windows PC to unpack and install the database from CDROM and then move the file to your Unix system(note that you may not access the file from two computers on a single license),or you will need to get a copy of the database from the International Centre for Diffraction Data in a format that can be read on your system (for example, a CD-ROM with the database compressed using PKZIP/WINZIP or gzip).
- Download and install the Tcl/Tk packagesNote that Tcl/Tk is preinstalled in many versions of Unix, such as LINUX.It is available prepackaed for installation on many other operating systems.You may need (or prefer) to compile it yourself.
- Download and install the BLT packageWhile there are some versions of BLT prepackaged, it other cases you may need to compile it yourself. Perhaps someday, it may be integrated with Tcl/Tk whichwould make this part of life easier.
- Download the CMPR & LOGIC distribution. Obtain the CMPR/LOGIC distribution from from the NIST website: _alpha.tar.gz (1.4 Mb)
or one the CCP14 mirrors[(UK), (Canada), (US) or (Australia)]. - Compile the CMPR & LOGIC programs.
- Select compilation options by creating files
src/make.incand logic/Make.inc(see Makefile vars below) in an editor.Then compile the programs using make all - On Linux and SGI computers, pre-made versions of the src/make.inc and logic/Make.inc files can be loadedand the compilation performed in a single step using the command make linuxor make sgi
- Alternately for Linux and SGI platforms, the executable files (1 Mb) can be downloaded using from the NIST website(also available on the CCP14 mirrors):
_linux_binary.tar.gz
or _sgi_binary.tar.gzNote that the script used by make (Makefile) use some conditional features of GNU make. If you only have access to your local system's versionof make, you may need to uncomment the definition of SYSTEM and set the valueof INSDIR manually. - Put CMPR, LOGIC and the ENCODE Tcl/Tk scripts, which are named respectively, .../cmpr/cmpr.tcl, .../cmpr/logic/logic.tcl .../cmpr/logic/encode/encode.tclinto the path so they may easily be run.There are at least three ways to do this:
- include the CMPR directories in the search path (not recommended)
- create short shell scripts that call these Tcl/Tk scripts
- create links in a system directory to the Tcl/Tk scripts
This latter approach can be invoked using command: make installThis creates links to the CMPR, LOGIC and ENCODE scripts in /usr/local/bin, /usr/bin or /bin (whichever is found in your path).You can force the install directory to be a different location by specifying the directory using make variable INSDIR, for example: make install INSDIR=/opt/bin - Index the PDF-2 database If you will use the ICDD-JCPDS PDF-2 powder diffraction databaseyou will need to run the ENCODE script (see below). This script can be invoked from CMPR using the Options/Install ICDD databasemenu item, or by using the "pdfencode" shortcut createdabove, or by typing command wish /my/install/path/cmpr/logic/encode/encode.tclRerun this Encode script to upgrade the PDF-2 database.