metadata about calculations to our web portal where it is converted to the Resource
Description Framework (RDF) format appropriate to the semantic web.
While CSX has been developed to allow publication pf quantum chemistry
calculations onto the semantic web, it is a useful standard in and of itself because it
organizes all the important information about a calculation in a format that is
readable by both humans and computers. We suggest that CSX could become a
standard output format for the computational chemistry community and invite
interested readers to contribute to its development.
This section thus describes the current CSX standard for describing data from
quantum chemistry calculations (and possibly related computational or experimental data). The standard specifically includes information describing a publication, i.e. title, author, etc. because our portal essentially accepts “data publications”
and places them onto the semantic web. CSX is still currently under development
and so please be aware that the description below is dated. A CSX file has a version
number and the current version described here is Version 1.0. Ongoing development is aimed at creating Version 2.0 in the near future. For example, aligning our
CSX with JSON for Linked Data (JSON-LD) [15] is appropriate as this new
standard for linked data is closely related to the semantic web.
2.1.2 CSX Components
A CSX file is shown in Fig. 2. The fundamental components are described below.
NameSpaces
The CSX file above includes the basic XML components including a comment that
describes where the CSX file was created. The root element of the XML file is
cs:chemicalSemantics. The attributes at the root include this particular version of
CSX, the local file name for the CSX file, and the relevant namespaces being used.
Fig. 2 A basic CSX file
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B. Wang et al.
Description Framework (RDF) format appropriate to the semantic web.
While CSX has been developed to allow publication pf quantum chemistry
calculations onto the semantic web, it is a useful standard in and of itself because it
organizes all the important information about a calculation in a format that is
readable by both humans and computers. We suggest that CSX could become a
standard output format for the computational chemistry community and invite
interested readers to contribute to its development.
This section thus describes the current CSX standard for describing data from
quantum chemistry calculations (and possibly related computational or experimental data). The standard specifically includes information describing a publication, i.e. title, author, etc. because our portal essentially accepts “data publications”
and places them onto the semantic web. CSX is still currently under development
and so please be aware that the description below is dated. A CSX file has a version
number and the current version described here is Version 1.0. Ongoing development is aimed at creating Version 2.0 in the near future. For example, aligning our
CSX with JSON for Linked Data (JSON-LD) [15] is appropriate as this new
standard for linked data is closely related to the semantic web.
2.1.2 CSX Components
A CSX file is shown in Fig. 2. The fundamental components are described below.
NameSpaces
The CSX file above includes the basic XML components including a comment that
describes where the CSX file was created. The root element of the XML file is
cs:chemicalSemantics. The attributes at the root include this particular version of
CSX, the local file name for the CSX file, and the relevant namespaces being used.
Fig. 2 A basic CSX file
8
B. Wang et al.