<i>CrystalEye</i>: automated aggregation, semantification and dissemination of the world's open crystallographic data

Day, Nick; Downing, Jim; Adams, Sam; England, N. W.; Murray‐Rust, Peter

doi:10.1107/s0021889812006462

Cited by 12 publications

(7 citation statements)

References 12 publications

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“…A desire within the wider scientific community for open access to data that is free of any restrictions, whether financial or otherwise, has led to the creation of collections of CIF files [ 50 , 51 ]. The Crystallography Open Database for example [ 50 ] hosts CIFs for inorganic structures as well as small molecule organics and metal-organics, donated or downloaded from publisher web sites.…”

Section: Accessibility Versus Qualitymentioning

confidence: 99%

A crystallographic perspective on sharing data and knowledge

Bruno

Groom

2014

J Comput Aided Mol Des

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The crystallographic community is in many ways an exemplar of the benefits and practices of sharing data. Since the inception of the technique, virtually every published crystal structure has been made available to others. This has been achieved through the establishment of several specialist data centres, including the Cambridge Crystallographic Data Centre, which produces the Cambridge Structural Database. Containing curated structures of small organic molecules, some containing a metal, the database has been produced for almost 50 years. This has required the development of complex informatics tools and an environment allowing expert human curation. As importantly, a financial model has evolved which has, to date, ensured the sustainability of the resource. However, the opportunities afforded by technological changes and changing attitudes to sharing data make it an opportune moment to review current practices.

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Section: Accessibility Versus Qualitymentioning

confidence: 99%

A crystallographic perspective on sharing data and knowledge

Bruno

Groom

2014

J Comput Aided Mol Des

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“…In den letzten 15 bis 20 Jahren sind die CIF-Rohdaten von Kristallstrukturstudien immer mehr frei verfügbar geworden, entweder über die betreffende Zeitschrift oder über den kostenlosen CIF-Service ("request a structure"). [50] Dies führte zur Neugründung zweier CIF-Datenbanken, der Crystallography Open Database (COD), [51a,b] [52] Dies mçgen hohe und vielleicht auch unerreichbare Ideale sein, aber wir sollten zumindest versuchen, sie zu erreichen.…”

Section: Angewandte Chemieunclassified

Die Cambridge Structural Database: Rückblick und Vorausschau

Groom

Allen

2014

Angewandte Chemie

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Das Cambridge Crystallographic Data Centre (CCDC) wurde 1965 gegründet. Das Ziel war die Einrichtung einer Institution, die numerische, chemische und bibliographische Daten von organischen und metallorganischen Kristallstrukturen archiviert. In der Cambridge Structural Database (CSD) sind heute nahezu 700 000 Strukturen hinterlegt, und sie ist ein historisch lückenloses Archiv der niedermolekularen Kristallographie. Fast 40 000 Neueinträge werden jedes Jahr verzeichnet. Da die Röntgenkristallographie ihr einhundertstes Jubiläum feiert – und das CCDC bald sein fünfzigstes –, wollen wir in diesem Kurzaufsatz die Anfänge des CCDC als eine öffentlich geförderte Institution und seine weitere Entwicklung in eine gemeinnützige Einrichtung nachverfolgen. Wir beschreiben die Entwicklung der CSD und ihres Softwaresystems und betrachten ihre Auswirkungen auf die Forschung in der Strukturchemie, den Materialwissenschaften sowie der Biologie und Medizin. Außerdem diskutieren wir das Finanzierungsmodell des CCDC vor dem Hintergrund der Open‐Access‐ und Open‐Data‐Debatte.

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“…In the era of digital documents, virtually free and unlimited storage and pervasive computing and network access, scientists should be much less willing to simply throw data (and thus potentially information) away, in particular if the data has been produced at great cost. (Chemical) Crystallography is exemplary in this regard: as a community, the discipline has evolved data standards (cif file format [106] and the crystallographic information framework) and tools and mechanisms for data preservation, sharing, and archiving (e.g., the Cambridge Crystallographic Database [107], CrystalEye [108]). There are currently no technical obstacles to doing the same for polymer data.…”

Section: Access and Technical Access-barriersmentioning

confidence: 99%

Polymer Informatics

Adams

2010

Polymer Libraries

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Polymers are arguably the most important set of materials in common use. The increasing adoption of both combinatorial as well as high-throughput approaches, coupled with an increasing amount of interdisciplinarity, has wrought tremendous change in the field of polymer science. Yet the informatics tools required to support and further enhance these changes are almost completely absent. In the first part of the chapter, a critical analysis of the challenges facing modern polymer informatics is provided. It is argued, that most of the problems facing the field today are rooted in the current scholarly communication process and the way in which chemists and polymer scientists handle and publish data. Furthermore, the chapter reviews existing modes of representing and communicating polymer information and discusses the impact, which the emergence of semantic technologies will have on the way in which scientific and polymer data is published and transmitted. In the second part, a review of the use of informatics tools for the prediction of polymer properties and in silico design of polymers is offered.

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CrystalEye: automated aggregation, semantification and dissemination of the world's open crystallographic data

Cited by 12 publications

References 12 publications

A crystallographic perspective on sharing data and knowledge

A crystallographic perspective on sharing data and knowledge

Die Cambridge Structural Database: Rückblick und Vorausschau

Polymer Informatics

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