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A Standard Data Format for Computational Chemistry ...

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Input parameters used in the calculation. * Methodology by which the calculation was done. * Details of the molecular system studied. DOE SBIR Grant ...

A Standard Data Format for Computational Chemistry: CSX Stuart J. Chalk1,2, Neil Ostlund1, Mirek Sopek1, Bing Wang1 1) Chemical Semantics Inc., Gainesville FL 2) Department of Chemistry, University of North Florida [email protected]

249th ACS Meeting, Denver, CO – March 2015

Outline *  Semantic Annotation of Data *  Current DOE Project *  Data Transformations *  Common Standard for eXchange (CSX) *  CSX a Standard Data Format *  The CSX Schema *  CSX -‐ Publishing Information *  CSX -‐ Molecular System Information *  CSX -‐ Calculated Result Information *  Future Plans *  Conclusion

Semantic Annotation of Data *  Create a way to ‘teach’ computers what information means – contextualize the data *  Example *  *  *  * 

What is this? 904-‐620-‐1938 A computer just sees it as… … a string By using an appropriate semantic deﬁnition in RDF (the Resource Description Framework) we can identify to the computer that the text is a phone number (using the Friend of a Friend (FOAF) speciﬁcation), i.e.