Talks at ACS conference in San Francisco
Here’s are abstracts one of two talks that I will give at the upcoming national ACS meeting in San Francisco
Reviving analytical data of the past with open submission databases and text mining tools
Sam Adams, Stefan Kuhn, Peter Murray-Rust, Christoph Steinbeck, and Joe A Townsend.
Unilever Centre for Molecular Science Informatics, University of Cambridge, Lensfield Road, CB21EW Cambridge, United Kingdom,
Research Group for Molecular Informatics, Cologne UniversityBioinformatics Center (CUBIC), Zuelpicher Str. 47, D-50674 Cologne, Germany
In contrast to Molecular Biology, Chemistry faces a significant lack of open databases. We have addressed such a lack in our own field of research, Computer-Assisted Structure Elucidation, by creating an open access, open submission database of Nuclear Magnetic Resonance (NMR) spectra called NMRShiftDB. NMR data have been published in the literature for 40 years, electronically only available as scanned bitmaps. NMRShiftDB allows to revive this information by providing means to enter data via a submission interface, augmented by quality-assurance procedures. We also present the application of the analytical data mining tool, OSCAR, to produce starting material for NMRShiftDB’s authoring process. OSCAR parses organic chemistry papers, summarizes the data it finds and alerts the user of potential errors in the data. The discovered spectral data stored by OSCAR as CMLSpect files are used to author NMRShiftDB datase.
While OSCAR has been developed by Peter Corbett and others in Peter Murray-Rust’s group at Cambridge, NMRShiftDB is written and maintained by Stefan Kuhn in the Steinbeck Group at CUBIC in Cologne.
Categorised as: Blue Obelisk, Chemoinformatics, Conferences and Meetings, Life of Chris, Open Data, Open Science
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