A possible extension to the RInChI as a means of providing machine readable process data

Journal of Cheminformatics
Philipp-Maximilian JacobAlexei A Lapkin

Abstract

The 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 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 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 b...Continue Reading

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Citations

May 10, 2018·Journal of Cheminformatics·Guenter GretheJonathan M Goodman
Jan 13, 2021·Journal of Cheminformatics·Laurianne DavidOla Engkvist
Sep 15, 2021·Chemical Society Reviews·Jana M WeberAlexei A Lapkin

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Software Mentioned

ProcAuxInfo
SciFinder
Reaxys
RInChi
CTfile
mathop
InChI
Biovia
SMILES
Unix

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