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Configuration messages contains the information about calibration factors and meta data required to properly decode the data messages which are normally in machine readable format.
In addition, peer-reviewed journal repositories need to mandate submission of structures and spectra in machine readable format to allow automated semantic annotation of articles containing chemical structures.
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To our knowledge this is the first publication trying to provide this additional information in the RInChI standard, and is intended to contribute to the discussion of standards for publication of research data in machine readable formats.
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.
Chemical structures and spectra should be made available in machine readable formats and provided by either the submitting authors or the publisher.
Meta-analysis of these data are limited by the availability of harmonized, consistently annotated data in machine readable formats.
All datasets on which the conclusions of this manuscript depend on are available as supporting material in machine-readable format.
The presence of full process provenance information in machine-readable format would enable such reconstructions to be performed automatically.
However, to be indeed well exchangeable, automatically processable and hence useful, it has to be in machine-readable format.
"The dataset(s) supporting the conclusions of this article is are) included within the article (and its additional file(s))." in machine-readable format.
The results of computations need to be extracted manually or using scripts and parsers, instead of directly being written out in machine-readable format to be imported into a database for archival, analysis and exchange.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com