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| <span style="width:600px"> | ||
| <!DOCTYPE html> | ||
| <html> | ||
| <head> | ||
| <meta charset="utf-8"> | ||
| <title>IUPAC FAIRSpec GitHub Pages</title> | ||
| </head> | ||
| <body> | ||
| <div style="width:600px"> | ||
| <H3>CDX/CDXML specification</H3> | ||
| 352 pages retrieved from multiple points on the wayBack machine. | ||
| <p>352 pages retrieved from multiple points on the wayBack machine. | ||
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| <a href="cdx_sdk">CDX/CDXML specification</a> | ||
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| <p><a href="cdx_sdk">CDX/CDXML specification</a> | ||
| <p> | ||
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| <H3>examples/v5-icl-repository-DOI-crawl</H3> | ||
| The IUPAC FAIRSpec Finding Aid in JSON format: | ||
| <br><a href="examples/v5-icl-repository-DOI-crawl/10.14469_hpc_10386/IFD.findingaid.json">IFD.findingaid.json</a> | ||
| <p>This demonstration highlights a what can be done | ||
| simply by "crawling" the interconnected DataCite | ||
| metadata records of a <a href="https://data.hpc.imperial.ac.uk/resolve/?doi=10386">highly curated collection</a> at | ||
| the high-performance computing repository at | ||
| Imperial College London. This collection contains | ||
| data relating to 60 compounds associated with the | ||
| article <a href=https://doi.org/10.14469/HPC/10386>Syntheses and Characterization of Main Group, Transition Metal, Lanthanide, | ||
| and Actinide Complexes of Bidentate Acylpyrazolone Ligands</a>, | ||
| by Thomas Mies, Andrew J. P. White, Henry S. Rzepa, | ||
| Luciano Barluzzi, Mohit Devgan and Richard A. Layfield, | ||
| and Anthony G. M. Barrett. | ||
| <p> | ||
| A sample landing page for the Finding Aid uses only the information in the | ||
| Finding Aid to create a rich, searchable context.[in development] | ||
| <br><a href="examples/v5-icl-repository-DOI-crawl/demo_icl.htm">Finding Aid landing page</a> | ||
| The <a href="examples/v5-icl-repository-DOI-crawl/10.14469_hpc_10386/IFD.findingaid.json">IUPAC FAIRSpec Finding Aid</a> | ||
| accesses 323 DOI-referenced pages in the repository | ||
| backed by DataCite metadata records pointing to 1843 distinct digital | ||
| items, including 390 CDXML drawings, 294 MOL files, | ||
| 140 complete Bruker NMR datasets, 144 JCAMP-DX files, | ||
| and 328 PNG images. | ||
| <p> | ||
| Additional output from DOICrawler.java collecting the contents of | ||
| the high-performance computing repository at | ||
| Imperial College London. | ||
| <br>[<a href="https://doi.org/10.14469/hpc/10386">https://doi.org/10.14469/hpc/10386</a>] | ||
| <br>This program works solely by following DataCite | ||
| metadata links. | ||
| <br> | ||
| At least in Firefox, the Finding Aid links work in the JSON output. | ||
| The <a href="examples/v5-icl-repository-DOI-crawl/demo_icl.htm">sample landing page</a> | ||
| for the Finding Aid | ||
| uses only the information in the DataCite metadata records retrieved from | ||
| DataCite by <a href="https://github.com/IUPAC/IUPAC-FAIRSpec/blob/main/src/main/java/com/integratedgraphics/extractor/DOICrawler.java">DOICrawler.java</a>, | ||
| which was initiated using only the DOI string for the main repository page, "10.14469/hpc/10386". | ||
| Thus, for this proof-of-concept, no files from the repository | ||
| were actually downloaded in the creation of the Finding Aid or the | ||
| generation of the landing page itself. | ||
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| <p>The landing page uses <a href=https://jsme-editor.github.io>JSME</a> | ||
| to create SMARTS substructure searches and <a href=https://sourceforge.net/projects/jmol>JSmol</a> | ||
| to do the SMILES-string searching. Not all compounds in this collection | ||
| have fully validated SMILES strings due to the inorganic nature of the | ||
| compounds. But this does not prevent SMARTS searching of the metal center, ligands, or | ||
| associated solvents. In addition, the page provides access to | ||
| <a href=https://www.nmrdb.org>nmrdb</a> for optional NMR spectrum prediction. | ||
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| <p> | ||
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| View the <a href="examples/v5-icl-repository-DOI-crawl/10.14469_hpc_10386/IFD.findingaid.json">IUPAC FAIRSpec Finding Aid</a> | ||
| <p> | ||
| Go to the <a href="examples/v5-icl-repository-DOI-crawl/demo_icl.htm">landing page</a> | ||
| <p> | ||
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| Additional output from DOICrawler.java: | ||
| <br> | ||
| <p><a href="examples/v5-icl-repository-DOI-crawl/10.14469_hpc_10386/ifd-fileURLMap.txt">ifd-fileURLMap.txt</a> | ||
| <p><a href="examples/v5-icl-repository-DOI-crawl/10.14469_hpc_10386/crawler.log">crawler.log</a> | ||
| <p> | ||
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| </span> | ||
| </div> | ||
| </body> | ||
| </html> |