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How to make archive files (typically .zip files) including chemistry information more FAIR?
Identify file types of the content of archives
- Apply FITS analyser to identify file types.
But FITS is not identifying complex data types (such as a “Full NMR analysis” of chemical compound).
A good identification mechanism is a prerequisite to make data (re)usable. It opens the possibility to offer a choice of methods to visualize the data, automatically extract information, etc.
A detector of chemistry object (CO) could be developped. It may be based on an onthology which may also be developped. The onthology (possibly OWL) would defined the type of data, their structure. For example, in NMR, a "Full" NMR analysis” consists in a set of spectra each of which are base on time-domain data called FID's.
When a high-level chemical object (such as the NMR assignment of a compound - including the structure, the assignement data and links to the spectra) is identified it could be signaled in a human or computer accessible manner. This may be in the manifest file of the archive or become a independent record in specialized database aggregating data from diverse sources.
Format of the archive file
The obvious way to group a set of file including chemistry objects is to compressed or archive them in the form of a (typically) .zip file. This is what authors of scientific publication do when submitting supplementary data.
Better alternatives:
- Use BagIt instead of simple .zip files to include additional information about date, checksum, etc.
Add a layer of open/FAIR data
- For any file in a proprietary format add data in open format (or API to make them…and use visualize them …). -add smiles/inchi to chemistry …