Re: [dddwg] Initiation of formal proposal resulting fromdiscussions at the DDDWG satellite meeting of the ECM Croatia
- To: IUCr Working Group on Diffraction data Deposition <dddwg@iucr.org>
- Subject: Re: [dddwg] Initiation of formal proposal resulting fromdiscussions at the DDDWG satellite meeting of the ECM Croatia
- From: "Kroon-Batenburg, L.M.J. (Louise)" <l.m.j.kroon-batenburg@uu.nl>
- Date: Mon, 7 Dec 2015 09:50:49 +0000
- Accept-Language: en-US, nl-NL
Dear all,
I agree totally with Herbert that imgCIF/CBF and NeXus/HDF5 data formats meet our requirements for long term storage. Currently at synchrotrons this is the "natural" format; see the mail of Andy Gotz on ESRF data policy. Metadata are stored separately as I understand, but also in HDF/Nexus (right?). I believe that Dectris will not adapt their use of the miniCBF header for PILATUS, but will adhere to the full HDF5/Nexus format for EIGER. So it is not the future large facility data for which we should fear loss of fidelity, but for the earlier synchrotron data from various detectors, and often lacking vital information in the headers. Home source data have also many detector formats, with more accurate header information but often tightly linked with the equipment's software. Exporting the images often comes with loss of information. It is great that processing software can decipher all these 280 (binary) images data formats and headers (like HKL and EVAL) but indeed alongside data archiving we should also store the software, as Herbert rightfully mentions. Thus for future home source data archiving it would be necessary to convince manufacturers to write their data in full imgCIF/CBF or HDF5/Nexus. Granted: some manufacturers have documented their detector file formats very well, but still they should take the responsibility for writing conversion software to imgCIF/CBF, allowing the user to meet data archiving requirements of their funding agencies. Best wishes, Loes ___________________________________________________________ Dr. Loes Kroon-Batenburg Dept. of Crystal and Structural Chemistry From: dddwg [dddwg-bounces@iucr.org] on behalf of Wladek Minor [wladek@iwonka.med.virginia.edu]
Sent: Sunday, December 06, 2015 6:12 AM To: IUCr Working Group on Diffraction data Deposition; Kamil Dziubek Subject: [***SPAM***] Re: [dddwg] Initiation of formal proposal resulting from discussions at the DDDWG satellite meeting of the ECM Croatia Dear All, HKL process around 280 frame formats. Among them are data that were converted to more popular formats in order to 'be processed'. The conversion usually lead to suboptimal data. For some experiments (ordinary small molecules and protein MR) this usually does not affect results significantly. However for SAD and absolute configuration may lead to serious problems. Processing that looks OK not necessarily produce correct data - see several paper withdrawals from Nature and Science. The header proliferation ca be easily limited by idea of setting short header that is the same for all formats, detectors and allow for processing the data. Images are more difficult die to various compression schemes and peculiarities. Best regards Wladek On 12/5/2015 5:10 PM, Herbert J. Bernstein wrote:
-- Dr. Wladek Minor Professor of Molecular Physiology and Biological Physics Phone: 434-243-6865 Fax: 434-982-1616 http://krzys.med.virginia.edu/CrystUVa/wladek.htm US-mail address: Department of Molecular Physiology and Biological Physics University of Virginia PO Box 800736, Charlottesville, VA 22908-0736 Fed-Ex address: Department of Molecular Physiology and Biological Physics 1340 Jefferson Park Avenue University of Virginia Charlottesville, VA 22908 ---- |
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