SPECTRa tools released

The SPECTRa tools allow chemists (perhaps group or departmental analytical spectroscopy groups) to submit their data (spectra, crystal structures, compchem) to a repository.

From Jim Downing SPECTRa released

Now that a number of niggling bugs have been ironed out, we’ve released a stable version of the SPECTRa tools.
There are prebuilt binaries for spectra-filetool (command line tool helpful for performing batch validation, metadata extraction and conversion of JCAMP-DX, MDL Mol and CIF files), and spectra-sub (flexible web application for depositing chemistry data in repositories). The source code is available from the spectra-chem package, or from Subversion. All of these are available from the spectra-chem SourceForge site.
Mavenites can obtain the libraries (and source code) from the SPECTRa maven repo at http://spectra-chem.sourceforge.net/maven2/. The groupId is uk.ac.cam.spectra – browse around for artifact ids and versions.

PMR: This is an important tool in the chain and congratulations to Jim for designing and building it. It interfaces with a repository (as they say on kids toys “repository not included”) so that you can customise your own business process. We hope to see departments appreciating the need for repositing their data (it gets lost, it could be re-used, etc.).
The legacy formats (CIF, JCAMP, Gaussian, etc.) are well structured and  SPECTRa allows them to be used in a way which maximises the effort that went into creating them. The process is almost automatic for crystallography – a good CIF has all the metadata inside it) but a small amount of manual effort for spectra (the molecule is not normally embedded in the JCAMP so has to be provided separately).
The system is potentially searchable by chemistry – it might look something like Crystaleye  with a search provided by OpenBabel.

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