Open Data in Chemistry

From BlueObelisk

Open Data and Sharing and Data Re-use in Chemistry

Re-use of data in chemistry and biochemistry and related sciences is an important issue which will be researched on this page. An survey of all important chemistry journals and their policies of data-sharing and Open Data (not Open Access) and their minimum reporting standards will be placed here.

Global project aim: Enable data sharing and Open Data for chemistry

Minor Project Aim: Publication of data sharing policies and minimum reporting standards covering all major chemistry journals

Project Timeline: July 2007 - July 2008

Project Partners: Blue Obelisk members and any interested researcher or librarian

Project Steps:

                 1) Declaration for Open Data in chemistry and related sciences
                 2) Collection of data sharing policies from publishers and editors and editorial boards
                 3) Collection of data sharing formats and Open Data repositories
                 4) Creation of a database and/or WIKI on the Blue Obelisk website containing a collection of all Open Data policies
                 5) Data evaluation and statistics of collected material
                 6) Publication of results in a open-access and/or high-impact chemistry journal
                 7) Establishing support for all publishers and journal editors by providing links to tools and platforms for data sharing

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Tools and data formats for chemical data handling (commercial and non-commercial):

                 1) Molecules (mol, sdf, cml, SMILES)
                 2) Reaction data (rnx, rdx, cml, SMARTS, SMIRKS)
                 3) Experimental molecular property data (mp, bp, logP, pKa, solubility, toxicity)
                 4) Calculated molecular property data (mp, bp, logP, pKa, solubility, molecular descriptors, toxicity data)
                 5) Spectral data and hyphenated techniques data (NMR, MS, UV, IR, GC-MS, LC-MS, LC-UV)
                 

Databases for storage of Open Chemistry Data (OA with CC-by license):

                 1) Molecules (mol, sdf, cml, SMILES)
                 2) Reaction data (rnx, rdx, cml, SMARTS, SMIRKS)
                 3) Experimental molecular property data (mp, bp, logP, pKa, solubility)
                 4) Calculated molecular property data (mp, bp, logP, pKa, solubility,  descriptors)
                 5) Spectral data and hyphenated techniques data (NMR, MS, UV, IR, GC-MS, LC-MS, LC-UV)
                 

Journal Licenses and minimum reporting standards for supplement Open Data (closed access and open access journals):

                 1) Data resources from CAS, NCBI, Sherpa RoMEO, WOS
                 2) Reports from journal editors and editorial boards of the 400 most important and innovative chemistry journals

Special web technologies and license issues:`

                 1) Microformats, disruptive technologies, license issues
                 2) Ticket system for chemistry related publications, requiring an accession number from Open Data repositories prior publication

References and Literature for Open Data in chemistry:

                 1) Peer reviewed literature about open data and data sharing in chemistry
                 1) Blogs and web references about open data and data sharing in chemistry

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