Pharmaceutical XRD Data plus warning for International Quant Analysis Round Robin participants Hi All, Announcement relating to the International Union of Crystallography, Commission on Powder Diffraction, Quantitative Analysis Round Robin. If other people in your department or laboratory may be interested in this International Quantitative Analysis Project, please consider posting up a printout of the web-page the local notice-boards - or forwarding this message on. Topics for today's message: - Warning about Siemens/Bruker and XDA formatted data grabbed from CPD Round Robin Web site prior to Jan 26 1998. - Pharmaceutical Powder XRD Data now Available for Analysis. ----- Warning: about converted data on the CPD Quantitative Analysis Round Robin Web Site at: http://www.dl.ac.uk/SRS/XRD/IUCR/QARR/ http://www.dl.ac.uk/SRS/XRD/IUCR/QARR/data-kit.htm Up till Jan 26, Bruker/Siemens RAW files and XDA format files were not converted correctly. If anyone grabbed these files previous - clear the cache of your web-browser, press the reload button and grab these files again. If unsure or you wish to check validity of converted files - compare with the LHPM *.dat files on the web site. Be aware that due to the different ways programs interpret the compress/encrypted Philips RD XRD format for reading and conversion - counts may be not completely identical - but very close within an ESD of the "X-ray count". The Philips RD format is known for using a compression/ encryption method that slightly modifies the raw counts passed from the XRD to the Philips datalogging software RD files. Best place for more elaboration on this is the VLGM list where this has been a known and discussed problem: http://www.geol.uni-erlangen.de/vlgm/index.html (No room here for a big rant on binary raw data formats - "It's not malicious - just incrediably evil!") ----- Pharmaceutical Powder XRD Data now Available for Analysis. Another update that the "Standard" Pharmaceutical data for the International Union of Crystallography (IUCr) - Commission on Powder Diffraction (CPD) - Quantitative Phase Analysis Round Robin is now available over the web at: http://www.dl.ac.uk/SRS/XRD/IUCR/QARR/ http://www.dl.ac.uk/SRS/XRD/IUCR/QARR/data-kit.htm (the Inorganic/Mineral samples of course are still there) Crystal structure information from the literature relevant to the Pharmaceutical data will be added later on the Web-site. This is intended for those who do not have access to their own or a library structure database and are using structure based methods. --- People who ordered pharmaceutical samples - these are now in the post. Please note that people who want to run samples are not limited to Powder Diffraction in their analytical methods. (i.e., XRF, Web Chemical, IR, etc can be used) but we request as their is no chemical ambiguity in the phases/compounds present (as was originally intended) that you use your "usual" single method - whatever that may be. --- Other updates are: Besides the standard data archived in ZIP format, tar.Z and tar.gz have now been added. Other data formats are slowly being added - latest is DBWS format. Nearly every Powder Diffraction program in existence should be able to use one of the formats present - with possible minor changes in the header(?). If not, please email me. It has been reported that when grabbing individual files, Netscape seems to be corrupting the binary Siemens/Bruker RAW and Philips RD files (might be interpreting them as ASCII?). Quickish solution is just to grab one of the archive files. ---- Again, if any queries on this, feel free to email. Lachlan. -- Lachlan M. D. Cranswick CCP14 for Single Crystal and Powder Diffraction Daresbury Laboratory, Warrington, WA4 4AD U.K Tel: +44-1925-603703 Fax: +44-1925-603173 Room C14 E-mail: l.cranswick@dl.ac.uk Personal Crystallographic WWW: http://www.unige.ch/crystal/stxnews/stx/volnteer.htm Commission on Powder Diffraction, Quantitative Phase Analysis Round Robin: http://www.dl.ac.uk/SRS/XRD/IUCR/QARR/ Society of Crystallogaphers in Australia (SCA): http://www.sca.asn.au/ Australasian Web Publishers Association: (AWPA): http://www.awpa.asn.au/ Australian X-ray Analytical Association (AXAA): http://www.latrobe.edu.au/www/axaa/ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)