Monday, February 8, 2016

Compound Discoverer 2.0 is officially out!!!

What is better than going on vacation when you're a crazy mass spec nerd? Going on vacation the same day that one of the best pieces of mass spec software the world has ever seen launches! Want to turn it up to 11? How 'bout finding out that every cool node that the beta versions had that you loved made the final cut AND it appears to run without any problems on the Windows 10 tablet you carried on said vacation!

I am, of course, talking about Compound Discoverer 2.0. On the proteomics side, we've had lots of good software for a while. The small molecule world has a while....  Now, I swear, you could argue that as of this week, they might be ahead.

Want to study a drug as it works its way through a human system in a historic dataset? Load the structure of that drug, do a series of in silico metabolic transformations of that drug (you know, cause enzyme A will see a structure like that and oxidize it, thinking that its is gonna use compounds like that as primary nitrogen sources or whatever) -- then load your files and use the nodes to look for all of those products....oh, and while you're at it, quantify all of them. In minutes. On my 8 physical core desktop, I can do full untargeted quan on 6 Q Exactive 20 minute runs in 15-30 minutes, depending on nodes.

Small molecule elucidation? Check!
Global untargeted metabolomics? Check!
Global untargeted metabolISM? Check!
Easy friendly interface you already know how to use? Hell yeah!
Free trial and well-made tutorial videos?!!?!   Right here at

From the number of exclamation points I see on this screen, I'm going to assume full system caffeination has been achieved and I should go climb something.

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