Now showing items 1-20 of 74

    • Adventures in Semantic Materials Informatics 

      Adams, Nico; Murray-Rust, Peter (Murray-Rust group, Dept. of Chemistry, University of Cambridge, 2012-01-12)
    • Ami - The Chemist's Amanuensis 

      Brooks, Brian J.; Thorn, Adam L.; Smith, Matthew; Matthews, Peter; Chen, Shaoming; O'Steen, Ben; Adams, Sam E. et al. (2011-10-14)
      Abstract The Ami project was a six month Rapid Innovation project sponsored by JISC to explore the Virtual Research Environment space. The project brainstormed with chemists and decided to investigate ways to facilitate ...
    • Ami - The Chemist's Amanuensis 

      Brooks, Brian; Thorn, Adam; Smith, Matthew; Matthews, Peter; Chen, Shaoming; O'Steen, Ben; Adams, Sam et al. (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      The Ami project was a six month Rapid Innovation project sponsored by JISC to explore the Virtual Research Environment space. The project brainstormed with chemists and decided to investigate ways to facilitate monitoring ...
    • Applied and Implied Semantics in Crystallographic Publishing 

      Murray-Rust, Peter; McMahon, Brian (Murray-Rust group, Dept. of Chemistry, University of Cambridge, 2012-01-12)
    • Automatic analysis and validation of open polymer data 

      England, Nicholas William (2011-03-15)
      A system to automatically extract, analyse, validate and model polymer data has been produced. This system is called the Polymer Informatics Knowledge System (PIKS). Methods of storing polymer data electronically are ...
    • The Blue Obelisk Community 

      O'Boyle, Noel M; Murray-Rust, Peter (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-05)
      The Internet has brought together a group of chemists who are driven by wanting to do things better, but are frustrated with the Closed systems that chemists currently have to work with. they share a belief in the concepts ...
    • Capturing Chemistry in XML/CML 

      Townsend, Joseph A; Adams, Sam; Goodman, Jonathan M; Murray-Rust, Peter; Waudby, Chris A (2004-03)
      Chemical Markup Language (CML) is an XML-conformant Schema that describes molecules, spectra, reactions, and computational chemistry. It is capable of capturing the chemistry in a variety of current publications and is ...
    • Changing computational research. The challenges ahead. 

      Neylon, Cameron; Aerts, Jan; Brown, C. T.; Coles, Simon J.; Hatton, Les; Lemire, Daniel; Millman, K. J. et al. (2012-05-28)
      AbstractNo abstract - Editorial
    • Chem# - Semantically Enriched Linked Open Chemical Data 

      Adams, Sam; Murray-Rust, Peter; Brooks, Brian; Downing, Jim; Day, Nick (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-05)
      The problem: Vast quantities of chemical data (e.g. crystal structures, NMR spectra, experimental reports) are generated every day. The majority of this data is never published, and the data that is published is ...
    • ChemicalTagger: A tool for semantic text-mining in chemistry 

      Hawizy, Lezan; Jessop, David M; Adams, Nico; Murray-Rust, Peter (2011-05-16)
      AbstractBackgroundThe primary method for scientific communication is in the form of published scientific articles and theses which use natural language combined with domain-specific terminology. As such, they contain free ...
    • Chemistry in Bioinformatics 

      Murray-Rust, Peter; Mitchell, John B O; Rzepa, Henry S (2005-05-19)
      Chemical information is now seen as critical for most areas of life sciences. But unlike Bioinformatics, where data is Openly available and freely re−usable, most chemical information is closed and cannot be re−distributed ...
    • Chemistry in Bioinformatics 

      Murray-Rust, Peter; Mitchell, John B O; Rzepa, Henry S (2005-06-07)
      Abstract Chemical information is now seen as critical for most areas of life sciences. But unlike Bioinformatics, where data is openly available and freely re-usable, most chemical information is closed and cannot be ...
    • CML: Evolution and Design 

      Murray-Rust, Peter; Rzepa, Henry S (2011-10-14)
      Abstract A retrospective view of the design and evolution of Chemical Markup Language (CML) is presented by its original authors.
    • CML: Evolution and Design 

      Murray-Rust, Peter; Rzepa, Henry S (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      A retrospective view of the design and evolution of Chemical Markup Language (CML) is presented by its original authors.
    • CML: where Open Source and Open Data meet 

      Murray-Rust, Peter (2004-10-15)
      We argue that OpenSource and OpenData are critical for innovation and interoperability in chemistry. The problems of existing closed systems are examined and alternatives using Open models are explored
    • CMLisation of NWChem and development strategy for FoXification and dictionaries 

      Murray-Rust, Peter; de Jong, Bert (Murray-Rust group, Dept. of Chemistry, University of Cambridge, 2012-01-12)
    • CMLLite: a design philosophy for CML 

      Townsend, Joe A.; Murray-Rust, Peter (2011-10-14)
      Abstract CMLLite is a collection of definitions and processes which provide strong and flexible validation for a document in Chemical Markup Language (CML). It consists of an updated CML schema (schema3), conventions ...
    • CMLLite: a design philosophy for CML 

      Townsend, Joseph A; Murray-Rust, Peter (Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, 2011-07-04)
      CMLLite is a collection of definitions and processes which provide strong and flexible validation for a document in Chemical Markup Language (CML). It consists of an updated CML schema (schema3), conventions specifying ...
    • CMLSnap: Animated Reaction Mechanisms 

      Holliday, Gemma L; Mitchell, John B O; Murray-Rust, Peter (2004-10-09)
      Reactions with many steps can be represented by a single XML-based table of the atoms, bonds and electrons. For each step the complete Chemical Markup Language1 representation of all components is given. These snapshots ...
    • Communication and re-use of chemical information in bioscience 

      Murray-Rust, Peter; Mitchell, John B O; Rzepa, Henry S (2005-05-19)
      The current methods of publishing chemical information in bioscience articles are analysed. Using 3 papers as use-cases, it is shown that conventional methods using human procedures, including cut-and-paste are time-consuming ...