UsefulChem on ChemSpider chemistry

As Antony Williams mentions in his blog, UsefulChem molecules now have their own url on ChemSpider:
http://usefulchem.chemspider.com

This is important on so many levels. I've been talking about using ChemSpider as an integral part of our research for some time now and we've been steadily migrating content as new functionalities became available. We still have a lot to do to complete the process but the path is clear.

The ability to upload spectra of all types (IR, H NMR, C NMR, MS, etc) in JCAMP-DX format allows for anyone with a browser to drill down to any desired expansion using JSpecView. It just makes sense to upload the NMRs of our starting materials and our fully characterized products so that we can always be just a click away from the online lab notebook when discussing our chemistry.

The value of being able do substructure searching for our compounds is immense. Most organic chemistry students are not interested in learning how to run and maintain software on a lab server to keep track of their molecules. They also don't want to learn SMARTS. ChemSpider has a very familiar graphic interface for drawing molecule fragments to do substructure searching. For a free and hosted solution, the energy of activation for using ChemSpider has become very low indeed, especially for Open Notebook Science applications.

As we approach 200 experiments it is becoming clear that the ability to retrieve information is just as important as doing the experiments. Systematic tagging of experiment pages with InChIKeys and InChIs is a simple way to automatically allow for direct links from ChemSpider to UsefulChem pages via Google.

Chemical Heritage Foundation Talk on Second Life chemistry

Earlier this week, I attended the LISE08 conference at the Chemical Heritage Foundation in Philadelphia. The theme this year was New Media and Technology in Science Education and I talked about using Second Life in the chemistry classroom.

David Shaffer gave a very entertaining and thoughtful presentation on epistemic games. These are games simulating complex systems like urban planning.

Tom Tritton reviewed the conference for CHF.

X2 Project chemistry

I was asked by the Institute for the Future to highlight a dozen "Signals" that may point to new trends in science as part of the X2 Project:

Today, science is entering another period of accelerated change, thanks to the growth of the Internet and dawn of pervasive computing; the explosive growth of new sciences like genetic engineering, nanotechnology, biotechnology, and simulation; the rise of new scientific powers in the developing world, the revival of amateur scientists, and the growth of citizen science movements in the United States and Europe; the growth of new institutions supporting scientific research and innovation, and changes in the structure and funding of universities, government, and corporate R&D labs. Science in 2025 and 2050 is going to look very different than it does today.

To map and make sense of all these changes, the Institute for the Future (IFTF) launched the X2 Project in late 2007. The purpose of X2 is to identify future disruptions, opportunities, and competitive landscapes related to the content and dynamics of global science and technology innovation; to develop a new platform for understanding global innovation trends; and to present this information to policy- and decision-makers, as well as the general public, in a useful form. The project conducts its research online, through an innovative experiment in open forecasting; in workshops with young scientists and engineers around the world; and in online games.

Here are the 12 that I came up with:

1. Open Collaborative Research Proposals
2. Communicating Science with Blogs
3. Spontaneous Publication of Raw Research Data
4. Routine Virtual Meetings in Second Life
5. Empirical Investigation of Virtual World Properties
6. Uploading of Spectra on ChemSpider
7. Open Source Drug Discovery
8. Automation of Crystallization by an Academic Group
9. Robot Scientist Creates and Evaluates Microbiology Hypotheses
10. Data Vizualization Group in Second Life
11. InChIKey Web Services Facilitates Indexing of Molecules
12. The X2 Project!