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Writing up my PhD introduction chapter...
The last twelve months or so, I have been doing two jobs (excluding hobbies of mine, such as Chemical blogspace): my postdoc in the group of Christoph Steinbeck on computer aided structure elucidation, and finishing my PhD. The topic of my PhD is about the interplay between chemoinformatics and chemometrics: the first being strong in dealing with molecular structures, the latter strong in data analysis and mining, originally on experimental data. Really, I focused on a few existing problems, such as how to represent and analyze large libraries of crystal structures, the use of NMR spectra in QSAR studies, and two more practical problems regarding reproducibility of scientific results, which includes communication of data, and transferability of algorithms. Actually, I also studied fragment mining in QSAR for a set of transfactants, but that has not lead to firm results yet.
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CDK Workshop - Days #3 and #4
Days #3 and #4 of the CDK Workshop have been quite busy indeed, and I have not been able to summarize them so far. After a rather interesting day #2, the third day was the last one with scheduled presentations. Kai Hartmann showed how he used the CDK in his systems biology research, and contributed the code he wrote to predict Gibbs energies based on fragment contributions. Miguel Rojas showed his MS prediction work, which is based on the CDK too.
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RSC: the first publisher to go semantic!
Just announced: the RSC goes semantic ! Colin Batchelor was here at the CUBIC last autumn, where we discussed issues involved, mostly relating to experimental section of organic chemistry syntheses, and NMR and MS spectra in particular, so I knew that this was coming our way. The announcement writes:
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OSMB2007 Day #1: venture capital, scientific blogger and Kepler
The second day just started of the Open Source Meets Business, and now actually listening to the PHP talk, but here is a short update on day 1, which was the investment summit. It was not so crowded, but especially the talks from the venture capitalists were interesting. During lunch we actually talked to one in person, which was insightful. I will be putting up links to interesting sites mentioned during this conference on my delicious account.
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Blogging and the Press
Today at the OSMB we had again a good lunch again, and Rachel Sterne joined our table. She works at a New York based start up Ground Report, which is a news website where anyone, including bloggers, can post news stories. Not links to news stories, as on Slashdot, but actual news stories. Stories that can be committed are not restricted to any topic, or country, or whatever. The good news is that the revenues out of advertisement is shared with the people that submit the stories, 50/50 even, if I understood correctly. The more visitor hits your story gets, the bigger your part of the revenue is.
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Open Source Meets Business 2007
Today I leave for a two day visit at the Open Source Meets Business conference in Nürnberg, where Christoph will speak about the Chemoinformatics OpenSource Initiative (COSI). If you happen to go to that meeting too, let’s try to meet!
