Chemical Semantics, Inc. operates servers that store scientific data in these triple
stores. Our client software allows scientists to automate the publishing of their data
to these triple stores. Initially, we are focusing on data produced by quantum
chemistry packages although the basic ideas apply to any chemical data including
experimental data. The data produced from these quantum chemistry packages
depends somewhat upon the specific package but for illustrative purposes let’s
assume a “CompChem” package that produces results from ab initio wave function
calculations, such as Self-Consistent-Field (Hartree-Fock SCF) calculations, post
Hartree-Fock correlated calculations, etc. Examples of such packages are Gamess
[7], Gaussian [8], NWChem [9], etc.
The publishing of the results of these calculations ought not to be more difficult
than having a “Publish” button in the GUI or text input of the package. For initial
demonstration, we have implemented such a button in HyperChem [10] as shown in
Fig. 1. The specific use of HyperChem is not relevant and any CompChem [11]
Fig. 1 Dialog box for submitting calculated quantum data to a portal
A Portal for Quantum Chemistry Data …
5
stores. Our client software allows scientists to automate the publishing of their data
to these triple stores. Initially, we are focusing on data produced by quantum
chemistry packages although the basic ideas apply to any chemical data including
experimental data. The data produced from these quantum chemistry packages
depends somewhat upon the specific package but for illustrative purposes let’s
assume a “CompChem” package that produces results from ab initio wave function
calculations, such as Self-Consistent-Field (Hartree-Fock SCF) calculations, post
Hartree-Fock correlated calculations, etc. Examples of such packages are Gamess
[7], Gaussian [8], NWChem [9], etc.
The publishing of the results of these calculations ought not to be more difficult
than having a “Publish” button in the GUI or text input of the package. For initial
demonstration, we have implemented such a button in HyperChem [10] as shown in
Fig. 1. The specific use of HyperChem is not relevant and any CompChem [11]
Fig. 1 Dialog box for submitting calculated quantum data to a portal
A Portal for Quantum Chemistry Data …
5