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apt24 committed revision 122 to the SPECTRa SVN repository, changing 1 files.
2007-09-27 10:44:01 UTC in SPECTRa
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apt24 committed revision 105 to the SPECTRa SVN repository, changing 3 files.
2007-08-31 10:18:03 UTC in SPECTRa
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There is problem with the structure display for the crystallography package search tool - the C-H bonds in ca. 50% of entries are missing.
I don't know if this due to different JUMBO versions being used when the entries were created, but can the HTML source for the JMol display for the crystallography search tool so that it :
i) Picks up the original cif rather than the derived CML files...
2007-08-24 17:25:43 UTC in SPECTRa
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When the 'Re-Edit Metadata' button is hit from the final Packaging Complete page, the browser doesn't return to the NMR Complete Metadata page, but to one (apparently) derived from the crystallography tool.
2007-08-24 17:16:57 UTC in SPECTRa
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The packaged .cml.xml file contains large amounts of useless (and often repeated) Brucker information encoded as metadata with the 'jcampdx' namespace.
This presumably occurs because the jcamp parser reading the Brucker jcampv6.0 files is looking for metadata lines that...
2007-06-28 13:43:03 UTC in SPECTRa
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The final Packaging Complete page lists the files contained in the METS package. If you right click on one of these (e.g. the .cml.xml file) and pick the 'Save Target As...' option, a window appears in which the default filename and filetype is :
submission.xml&package=99d35e3d-49db-443a-8ae5-cf33936b7b6b&service=file
The filetype cannot be changed.
2007-06-28 13:21:36 UTC in SPECTRa
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The InChI created by the NMR tool from the 2D MDL molfile for ethylbenzene (with implicit H's, but correct bond types, as any chemist would create with a desktop drawing tool) is incorrect
SPECTRa-NMR tool InChI : InChI=1/C8/c1-2-8-6-4-3-5-7-8
Correct InChI : InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
This is not a mistake that the online InChI converter...
2007-06-28 13:12:34 UTC in SPECTRa
