The principal namespace is cs: which signifies the XML elements defined by
Chemical Semantics, Inc. Other namespaces like xsd: and xsi: are associated with
the XML schema (blueprint) that describes CSX. The namespaces dc: and dcterms:
are part of Dublin Core, a metadata standard that is used for some of the publication
parameters of CSX like title and abstract. The namespace bse: is used to describe
basis sets and is subject to modification as we collaborate with Pacific NW Laboratories on semantic definitions of standard basis sets.
2.2 CSX—Sections of a File
The description given here corresponds to CSX Version 1.0. The definition of CSX
is ongoing. While other sections could be added in future versions of CSX, the
current standard includes three sections:
• molecularPublication
• molecularSystem
• molecularCalculation.
The Chemical Semantics portal essentially accepts “Data Publications”, i.e. data
from computational chemistry computations that are being published at the portal.
Thus, the first section of a CSX file describes the publication itself, including copies
of the input and output files used in the calculation (if available). The second
section describes the molecular system (a set of molecules) that calculations were
performed on. The final section describes the calculation (or calculations) that were
performed on the molecular system.
2.2.1 Molecular Publication
The molecularPublication section of a CSX file is shown in Fig. 3.
A publication has a title and an abstract as indicated as defined in the Dublin
Core specification. We use the Dublin Core namespace, dcterms:, to describe these.
The “publisher” here is empty but would contain the name of the company/
institution of the lead author.
Authors
A publication can have a number of authors described by their type. The sole author
here is described as cs:corresponding, i.e. the Corresponding Author who is usually
the Principal Investigator (PI) or someone with authority over the publication. The
attribute “type” can also have a value of cs:submitting indicating the author submitting the publication, or could be empty indicating another author or co-author.
Each author has a name described by cs:creator and an organization described by
cs:organization and an email address described by cs:email.
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Chemical Semantics, Inc. Other namespaces like xsd: and xsi: are associated with
the XML schema (blueprint) that describes CSX. The namespaces dc: and dcterms:
are part of Dublin Core, a metadata standard that is used for some of the publication
parameters of CSX like title and abstract. The namespace bse: is used to describe
basis sets and is subject to modification as we collaborate with Pacific NW Laboratories on semantic definitions of standard basis sets.
2.2 CSX—Sections of a File
The description given here corresponds to CSX Version 1.0. The definition of CSX
is ongoing. While other sections could be added in future versions of CSX, the
current standard includes three sections:
• molecularPublication
• molecularSystem
• molecularCalculation.
The Chemical Semantics portal essentially accepts “Data Publications”, i.e. data
from computational chemistry computations that are being published at the portal.
Thus, the first section of a CSX file describes the publication itself, including copies
of the input and output files used in the calculation (if available). The second
section describes the molecular system (a set of molecules) that calculations were
performed on. The final section describes the calculation (or calculations) that were
performed on the molecular system.
2.2.1 Molecular Publication
The molecularPublication section of a CSX file is shown in Fig. 3.
A publication has a title and an abstract as indicated as defined in the Dublin
Core specification. We use the Dublin Core namespace, dcterms:, to describe these.
The “publisher” here is empty but would contain the name of the company/
institution of the lead author.
Authors
A publication can have a number of authors described by their type. The sole author
here is described as cs:corresponding, i.e. the Corresponding Author who is usually
the Principal Investigator (PI) or someone with authority over the publication. The
attribute “type” can also have a value of cs:submitting indicating the author submitting the publication, or could be empty indicating another author or co-author.
Each author has a name described by cs:creator and an organization described by
cs:organization and an email address described by cs:email.
A Portal for Quantum Chemistry Data …
9