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dc.contributor.authorJacob, Philipp-Maximilianen
dc.contributor.authorLan, Ten
dc.contributor.authorGoodman, Jonathanen
dc.contributor.authorLapkin, Alexeien
dc.date.accessioned2017-06-26T10:59:42Z
dc.date.available2017-06-26T10:59:42Z
dc.date.issued2017-04-11en
dc.identifier.issn1758-2946
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/264993
dc.description.abstractThe algorithmic, large-scale use and analysis of reaction databases such as Reaxys is currently hindered by the absence of widely adopted standards for publishing reaction data in machine readable formats. Crucial data such as yields of all products or stoichiometry are frequently not explicitly stated in the published papers and, hence, not reported in the database entry for those reactions, limiting their usefulness for algorithmic analysis. This paper presents a possible extension to the IUPAC RInChI standard via an auxiliary layer, termed $\textit{ProcAuxInfo}$, which is a standardised, extensible form in which to report certain key reaction parameters such as declaration of all products and reactants as well as auxiliaries known in the reaction, reaction stoichiometry, amounts of substances used, conversion, yield and operating conditions. The standard is demonstrated via creation of the RInChI including the $\textit{ProcAuxInfo}$ layer based on three published reactions and demonstrates accurate data recoverability via reverse translation of the created strings. Implementation of this or another method of reporting process data by the publishing community would ensure that databases, such as Reaxys, would be able to abstract crucial data for big data analysis of their contents.
dc.description.sponsorshipPMJ is grateful to Peterhouse and the Cambridge Trust for scholarships.
dc.language.isoenen
dc.publisherSpringer
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.titleA possible extension to the RInChI as a means of providing machine readable process dataen
dc.typeArticle
prism.issueIdentifier1en
prism.number23en
prism.publicationDate2017en
prism.publicationNameJournal of Cheminformaticsen
prism.volume9en
dc.identifier.doi10.17863/CAM.9824
dcterms.dateAccepted2017-04-01en
rioxxterms.versionofrecord10.1186/s13321-017-0210-6en
rioxxterms.versionVoRen
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by/4.0/en
rioxxterms.licenseref.startdate2017-04-11en
dc.contributor.orcidJacob, Philipp-Maximilian [0000-0002-7544-4154]
dc.contributor.orcidGoodman, Jonathan [0000-0002-8693-9136]
dc.contributor.orcidLapkin, Alexei [0000-0001-7621-0889]
dc.identifier.eissn1758-2946
rioxxterms.typeJournal Article/Reviewen
cam.orpheus.successThu Jan 30 12:53:35 GMT 2020 - The item has an open VoR version.*
rioxxterms.freetoread.startdate2100-01-01


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Attribution 4.0 International
Except where otherwise noted, this item's licence is described as Attribution 4.0 International