Uploading of Spectra on ChemSpider

Jean-Claude Bradley — Fri, 02 May 2008 10:30:15 -0700

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Antony Williams writes (1):

I’ve posted previously about analytical data deposition on ChemSpider. There are now fairly regular depositions going on and an increasing number of spectra are available online...We have now enabled the deposition of CIF files onto the system...We have also supported the submission of images to associate with structures.

ChemSpider (2, 3) is a free and hosted database service that allows users to search and contribute information about organic molecules. The recently introduced ability to upload spectra of any kind, including NMR, MS, UV, IR and X-Ray crystallography now permits individual researchers to store full characterization information proving the structure of their compounds.

In contrast to simply listing peak information, uploading the raw data (in JCAMP-DX (4) format for the most part) allows other researchers to zoom into any part of the spectra to confirm structure assignment and purity. Errors are far less likely to occur and propagate this way.

Although these capabilities have been available for some time on commercial systems for private use, the free public availability offered by ChemSpider is a strong signal that Open Source Science in chemistry will only become easier and more reliable over time.

Future of chemistry

Source

1) http://www.chemspider.com/blog/ability-to-add-images-and-cifs-to-chemspider.html
2) http://www.chemspider.com
3) Disclosure: I am on the advisory board of ChemSpider
4) http://sourceforge.net/projects/jcamp-dx/

Methane Discovered in Exoplanet Atmosphere

Matt Daniels — Thu, 20 Mar 2008 15:11:31 -0700

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Researchers report in tomorrow's issue of Nature that a 40-minute gaze with the Hubble Space Telescope last May [2007] has revealed methane in the atmosphere of HD 189733b, a Jupiter-size planet orbiting close to its very bright parent star located 63 light-years away. The observation also confirmed last year's discovery by the Spitzer Space Telescope of water vapor in the planet's atmosphere (see: ScienceNOW, 11 July 2007).

ESA calls this a breakthrough [that] is an important step in eventually identifying signs of life on a planet outside our Solar System.

Science/AAAS News:

Astronomers have detected the organic molecule methane in the atmosphere of an extrasolar planet for the first time and have confirmed earlier observations of water vapor. Alas, the findings don't come close to suggesting that life has emerged on this other world, but they do contribute to a growing body of data about planetary evolution outside our own solar system.

Co-author Mark Swain of NASA's Jet Propulsion Laboratory in Pasadena, California, emphasized that HD 189733b is far too hot--average atmospheric temperature about 1000°C--to support life as we know it. But the presence of methane raises intriguing questions, he said, because the high temperature should have sequestered all of the carbon in the planet's atmosphere in the form of carbon monoxide (CO), not methane (CH4). That suggests a currently unknown chemical process is at work, he said.

Physics & Space Science

Source

http://sciencenow.sciencemag.org/cgi/content/full/2008/319/2

http://www.esa.int/esaSC/SEMTZ1N5NDF_index_0.html

spectroscopy

Uploading of Spectra on ChemSpider

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Methane Discovered in Exoplanet Atmosphere

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