I’ve reported previously on the proof of concept for depositing spectral data online. It is not difficult…people have already done it. Very shortly I will release some exciting news about who is starting to use the system to deposit data. I’ve also blogged about structure deposition and our progress there. I’ve spend some time this week testing the system and you can see the fruits of some of this labor online now with a series of new and novel molecules extracted from recent publications and not already online (1,2,3). Clearly the preferred approach would be to get RSS feeds from some of the publishers and deposit directly and we are working on this approach. But, not all publishers are pushing molecule feeds yet but someone might want to declare a structure and some associated information/data online (for example spectral data) before it’s even published. So, we have enabled this functionality for singleton and batch deposition. The documentation and workflow for deposition will follow shortly (likely over the holidays).

Rich Apodaca commented with a blog posting recently  “Simply put, cheminformatics has failed to deliver an inexpensive, robust, and truly usable solution to the problem of compiling, managing, and sharing spectral data for scientists of average computer skills.” There are actually a number of robust and usable solutions out there for managingand sharing spectral data for scientists of average computer skills. I’m aware of one particular solution installed in many companies and used by many thousands of scientists around the world (gov’t, academia and corporate)..I was involved in building it from the early days and it includes both a PC-based desktop solution as well as a web interface , IE only at present as far as I know. There are others too. I won’t defend pricing for the software as that is always a slippery slope and about value propositions in the hands of different types of users. It’s not free..

Now of course there is Bioclipse and the screenshots already show spectral viewing.  This is Open Source.

I think there are various solutions to the problem but since Rich has declared “Read Part 2 to find out why.” for his blog I have a feeling there might be another coming…

Stumble it!

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