A Portal for Quantum Chemistry Data
Based on the Semantic Web
Bing Wang, Paul A. Dobosh, Stuart Chalk, Keigo Ito, Mirek Sopek
and Neil S. Ostlund
Abstract Chemical Semantics, Inc. (CSI) is a new start-up devoted to bringing the
Semantic Web to chemistry and biochemistry. The semantic web is referred to as
Web 3.0 or alternatively the Web of Data or the Web of Meaning. It does not
replace the existing World Wide Web but augments it, placing data on the web in a
structured form such that the data has “meaning” and computers can understand it.
CSI has created a demonstration portal for exploring this new technology, specifically at this point for data created by quantum chemistry calculations. This paper
describes the basics of a semantic web portal and the fundamental technology we
have used in developing it.
1 Overview of the Semantic Web
Data on the existing World Wide Web is encoded in documents containing text,
table, images, etc. This data is not really recognized by computers but has to be
interpreted by humans. Because computers cannot recognize the data in existing web
documents, the data cannot properly be shared or even found. The semantic web [1]
puts data onto the web in a form that allows computers to properly recognize it along
with its meaning. Computers can then perform intelligent operations on the data,
ultimately creating new data by using inference from existing data. The future of
scientific data involves structuring the data via the semantic web or equivalent
technologies so that computers can find data and understand data on our behalf.
Chemistry generates enormous amounts of data [2]. Because existing publication
channels do not give credence to the data in the way they give credence to the text
of a “scientific publication” much of this data is lost or discarded and not made
available to other scientists. There is a trend towards journals requiring authors to
B. Wang ⋅ P. A. Dobosh ⋅ K. Ito ⋅ M. Sopek ⋅ N. S. Ostlund ( ✉ )
Chemical Semantics Inc, 2135 NW 15th Ave, Gainesville, FL 32605, USA
e-mail: ostlund@chemicalsemantics.com
S. Chalk
Department of Chemistry, University of North Florida, Jacksonville, FL 32224, USA
© Springer International Publishing AG, part of Springer Nature 2018
Y. A. Wang et al. (eds.), Concepts, Methods and Applications of Quantum Systems
in Chemistry and Physics, Progress in Theoretical Chemistry and Physics 31,
https://doi.org/10.1007/978-3-319-74582-4_1
3
Based on the Semantic Web
Bing Wang, Paul A. Dobosh, Stuart Chalk, Keigo Ito, Mirek Sopek
and Neil S. Ostlund
Abstract Chemical Semantics, Inc. (CSI) is a new start-up devoted to bringing the
Semantic Web to chemistry and biochemistry. The semantic web is referred to as
Web 3.0 or alternatively the Web of Data or the Web of Meaning. It does not
replace the existing World Wide Web but augments it, placing data on the web in a
structured form such that the data has “meaning” and computers can understand it.
CSI has created a demonstration portal for exploring this new technology, specifically at this point for data created by quantum chemistry calculations. This paper
describes the basics of a semantic web portal and the fundamental technology we
have used in developing it.
1 Overview of the Semantic Web
Data on the existing World Wide Web is encoded in documents containing text,
table, images, etc. This data is not really recognized by computers but has to be
interpreted by humans. Because computers cannot recognize the data in existing web
documents, the data cannot properly be shared or even found. The semantic web [1]
puts data onto the web in a form that allows computers to properly recognize it along
with its meaning. Computers can then perform intelligent operations on the data,
ultimately creating new data by using inference from existing data. The future of
scientific data involves structuring the data via the semantic web or equivalent
technologies so that computers can find data and understand data on our behalf.
Chemistry generates enormous amounts of data [2]. Because existing publication
channels do not give credence to the data in the way they give credence to the text
of a “scientific publication” much of this data is lost or discarded and not made
available to other scientists. There is a trend towards journals requiring authors to
B. Wang ⋅ P. A. Dobosh ⋅ K. Ito ⋅ M. Sopek ⋅ N. S. Ostlund ( ✉ )
Chemical Semantics Inc, 2135 NW 15th Ave, Gainesville, FL 32605, USA
e-mail: ostlund@chemicalsemantics.com
S. Chalk
Department of Chemistry, University of North Florida, Jacksonville, FL 32224, USA
© Springer International Publishing AG, part of Springer Nature 2018
Y. A. Wang et al. (eds.), Concepts, Methods and Applications of Quantum Systems
in Chemistry and Physics, Progress in Theoretical Chemistry and Physics 31,
https://doi.org/10.1007/978-3-319-74582-4_1
3