More Free Chemical Search Tools: Materials Project and ChemExper

[tweetmeme source=”Intellogist” only_single=false] Here at the Intellogist blog, we’ve discussed free online tools for chemical searches ranging from government resources, like the ever-trusty PubChem and the Chemical Data Access Tool from the EPA, to international tools like the Chinese chemical search tool ChemYQ. Here are two more free chemical search tools to add to the list:

  • Materials Project – A collaboration between Massachusetts Institute of Technology (MIT) and Lawrence Berkeley National Laboratory (LBNL) that provides users with access to a number of tools for searching and analyzing materials based on their various properties.
  • ChemExper (which I originally heard about through the CHMINF listserv) – A free chemical directory created by ChemExper Inc. that allows users to locate chemical products and suppliers.

The Materials Project site provides a number of research support tools that will be useful for patent searchers conducting chemical prior art searches who need to quickly locate detailed information on a particular material. ChemExper will help prior art searchers and chemists quickly locate suppliers for a particular material, and ChemExper also provides a chemical structure drawing tool that greatly enhances the search capabilities of the site.  After the jump, learn about the chemical search tools available on Materials Project and ChemExper!

Materials Project

Users can register for the Materials Project through an existing OpenID account (Google, Facebook, Yahoo, or OpenID), and the free account gives users unlimited access to all Materials Project tools, the ability to view up to 500 search results, and the option to view a history of your searches and analyses.

Tools available on Materials Project include:

  • Materials Explorer – Search the Materials Project database. Customize your search for materials information by chemistry, composition, or property.
  • Phase Diagram App – Computational phase diagrams for closed and open systems with 2-4 components. Find thermodynamically stable phases, study decomposition pathways and more.
  • Lithium Battery Explorer – Find candidate materials for lithium batteries. Get voltage profiles and oxygen evolution data.
  • Reaction Calculator – Calculate the enthalpy of tens of thousands of reactions and compare with experimental values.
  • Structure Predictor – Predict new compounds using data-mined substitution algorithms.
  • Crystal Toolkit – Convert between CIF and VASP input files. Generate new crystals from known ones, substituting or removing species as desired.

Materials Project also recently released Moogle Beta, where users perform a materials search by entering keywords, formula, or elements.

The Moogle search form on the Materials Project website.

Users can enter the commands to generate specific result sets, like phase diagram or pd to “generate a phase diagram, e.g., ‘Li Fe O phase diagram’ or ‘Li-Fe-O pd’.”

A phase diagram generated through a command on Moogle.

Expand the “Help” section under the Moogle search form to view all available commands.  The Moogle feature seems to function as a sort of command line interface for the system, since the commands replicate many of the features available in the other available tools.

ChemExper

Users can search ChemExper through four different forms:

  • Quick search – A basic search form where users enter a name, molecular formula, CAS number, InChI, InChIKey or SMILES.
  • Structure Search – Conduct an exact search or a substructure search by drawing a chemical structure using the JME Molecular Editor.
  • Mixed Search – The mixed search allows users to enter various chemical properties, combined by Boolean operators with a structure drawing.

The “Mixed Search” option on ChemExper, which combines structure drawing and fielded search options.

  • Power Search – The power search allows the user to combine multiple chemical structure drawings (with additional chemical properties defined) into a single query.

Search results include the listing for all chemicals that match the search query, and users select a chemical result to view a full record that includes a variety of chemical property information. Below the main chemical record, users can view a list of relevant chemical suppliers who carry the product.

Chemical listing and suppliers on ChemExper.

Conclusion

Materials Project and ChemExper may be of use to patent searchers working on a chemistry-related prior art search, who need to quickly locate information or diagrams on a particular chemical material or reaction.  ChemExper can also be used to locate chemical suppliers for over 200,000 different chemicals.  Although these tools don’t provide patent-related chemical search options, they do offer a fast way for researchers to locate data on specific substances.

Do you know of any other useful chemical search tools that can be used as reference material during a chemical prior art search?
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This post was contributed by Joelle Mornini. The Intellogist blog is provided for free by Intellogist’s parent company Landon IP, a major provider of patent searches, trademark searches, technical translations, and information retrieval services.

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