4 Conclusion
The semantic web offers a new way to publish the data created by Quantum
Chemistry calculations that matches the capabilities of the World Wide Web. As
opposed to isolated silos of data that are difficult to find and/or share, the semantic
web makes sharing of data a fundamental attribute. Our portal is a demonstration of
this new technology and hopefully is a precursor of technology allowing scientist to
finally have a vehicle for the proper sharing of scientific data leading to new and
enhanced capabilities.
References
1. Berners-Lee T, Hendler J (2001) Publishing on the semantic web—the coming internet
revolution will profoundly affect scientific information. Nature 410:1023–1024
2. Alvarez-Moreno M, de Graaf C, Lopez N, Maseras F, Poblet J, Bo C (2015) Managing the
computational chemistry big data problem: the ioChem-BD platform. J Chem Inf Model
55:95–103
3. Web Ontology Language. https://www.w3.org/OWL/. Accessed 1 Dec 2016
4. Graph Databases. http://GraphDatabases.com. Accessed 1 Dec 2016
5. The World Wide Web Consortium. https://www.w3.org/. Accessed 1 Dec 2016
6. Resource Description Framework. https://www.w3.org/RDF/. Accessed 1 Dec 2016
7. Gordon MS, Schmidt MW (2005) Advances in electronic structure theory: gamess a decade
later. In: Dykstra CE, Frenking G, Kim KS, Scuseria GE (eds) Theory and applications of
computational chemistry: the first forty years. Elsevier, Amsterdam, pp 1167–1189
8. Gaussian 09, Revision A.1, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA,
Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M,
Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M,
Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H,
Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E,
Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC,
Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V,
Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R,
Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P,
Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J,
Fox DJ (2009) Gaussian, Inc., Wallingford, CT
9. Valiev M, Bylaska EJ, Govind N, Kowalski K, Straatsma TP, van Dam HJJ, Wang D,
Nieplocha J, Apra E, Windus TL, de Jong WA (2010) NWChem: a comprehensive and
scalable open-source solution for large scale molecular simulations. Comput Phys Commun
181:1477
10. HyperChem, Release 9, Hypercube, Inc. Gainesville, FL. www.hyper.com
11. The Nobel Prize in Chemistry (1998). http://www.nobelprize.org/nobel_prizes/chemistry/
laureates/1998/. Accessed 1 Dec 2016
12. Murray-Rust P, Rzepa H (1999) Chemical markup, XML, and the Worldwide Web. 1. Basic
principles. J Chem Inf Comput Sci 39:928–942
13. Service Station—More on REST. https://msdn.microsoft.com/en-us/magazine/dd942839.aspx
. Accessed 1 Dec 2016
26
B. Wang et al.
The semantic web offers a new way to publish the data created by Quantum
Chemistry calculations that matches the capabilities of the World Wide Web. As
opposed to isolated silos of data that are difficult to find and/or share, the semantic
web makes sharing of data a fundamental attribute. Our portal is a demonstration of
this new technology and hopefully is a precursor of technology allowing scientist to
finally have a vehicle for the proper sharing of scientific data leading to new and
enhanced capabilities.
References
1. Berners-Lee T, Hendler J (2001) Publishing on the semantic web—the coming internet
revolution will profoundly affect scientific information. Nature 410:1023–1024
2. Alvarez-Moreno M, de Graaf C, Lopez N, Maseras F, Poblet J, Bo C (2015) Managing the
computational chemistry big data problem: the ioChem-BD platform. J Chem Inf Model
55:95–103
3. Web Ontology Language. https://www.w3.org/OWL/. Accessed 1 Dec 2016
4. Graph Databases. http://GraphDatabases.com. Accessed 1 Dec 2016
5. The World Wide Web Consortium. https://www.w3.org/. Accessed 1 Dec 2016
6. Resource Description Framework. https://www.w3.org/RDF/. Accessed 1 Dec 2016
7. Gordon MS, Schmidt MW (2005) Advances in electronic structure theory: gamess a decade
later. In: Dykstra CE, Frenking G, Kim KS, Scuseria GE (eds) Theory and applications of
computational chemistry: the first forty years. Elsevier, Amsterdam, pp 1167–1189
8. Gaussian 09, Revision A.1, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA,
Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M,
Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M,
Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H,
Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E,
Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC,
Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V,
Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R,
Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P,
Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J,
Fox DJ (2009) Gaussian, Inc., Wallingford, CT
9. Valiev M, Bylaska EJ, Govind N, Kowalski K, Straatsma TP, van Dam HJJ, Wang D,
Nieplocha J, Apra E, Windus TL, de Jong WA (2010) NWChem: a comprehensive and
scalable open-source solution for large scale molecular simulations. Comput Phys Commun
181:1477
10. HyperChem, Release 9, Hypercube, Inc. Gainesville, FL. www.hyper.com
11. The Nobel Prize in Chemistry (1998). http://www.nobelprize.org/nobel_prizes/chemistry/
laureates/1998/. Accessed 1 Dec 2016
12. Murray-Rust P, Rzepa H (1999) Chemical markup, XML, and the Worldwide Web. 1. Basic
principles. J Chem Inf Comput Sci 39:928–942
13. Service Station—More on REST. https://msdn.microsoft.com/en-us/magazine/dd942839.aspx
. Accessed 1 Dec 2016
26
B. Wang et al.