Chemistry Central Blog

Chem_XSeer is a new OA "integrated digital library and database" launched in March that offers a means of carrying out "intelligent search[es] of documents... and data obtained from chemical kinetics."

The motivation behind the database was the desire to give scientists access to a broad range of results relevant to their specific research: "[a]s connections are made among field observations, experimental kinetics, spectroscopic analyses, and model predictions, gaps in the information web will become apparent. Approaches to filling these gaps can then be addressed by the collaborative team. An easily queried, intelligent database will provide access to critically relevant data for a diverse community of users, enabling these users to achieve higher order scientific goals". The ultimate aim of the project is that "...data collection and synthesis will lead to better science and improved education of scientists."

Currently implemented are three areas of functionality: Chemical Entity Search, which "...identifies chemical formulae and chemical names, disambiguates the terms from other general terms, and tags them. Novel similarity scores, ranking functions and search methods are used to enable searching for chemical entities"; TableSeer, which "automatically identifies tables in digital documents and extracts the contents in the cells of the tables. The contents are stored in a queryable table in a database. TableSeer extracts table metadata, and uses a novel ranking function to search for tables relevant to user queries"; and Databases - "Our data repository contains experimental data obtained from various sources. Our tools can process, store and link data in multiple formats, e.g., Excel, XML, Gaussian, and Charmm. A metadata ad-on can help annotate the data and link multiple datasets. "

As was reported by Jim Downing on his blog, the database's concept is ambitious but also vital,

"ChemXSeer is taking on some really important problems in ChemoInformatics, most particularly the paucity of the data commons in chemistry... their specific area is environmental chemistry, but most of the issues and tools he presented looked as if they would transfer to other chemistry specialisms...".

 

On a final note, one of the members of the ChemXSeer project, Prof James D Kubicki, has recently joined us as an editorial board member.