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Extraction of NMR spectra and structural data from documents for semantic representation and reuse

Extraction of NMR spectra and structural data from documents for semantic representation and reuse
Extraction of NMR spectra and structural data from documents for semantic representation and reuse
For at least fifty years, liquid state Nuclear Magnetic Resonance (NMR) has served as an important analytical technique in studying local atomic bonding information. Thus, a vast amount of data of interest to the chemist and crystallographer resides in archived documents, containing liquid state NMR spectra and accompanying molecular structures. These structures are determined on the basis of chemical shift information from spectra using well established empirical rules. The combined wealth of information represented visually in the spectra and molecules precludes straightforward inclusion in a traditional database. Given its value to the researcher, work by this group is being dedicated to automatic extraction of spectral and molecular information from documents, for conversion to a machine-readable format and incorporation into a database.
Borkum, Mark.I
543e729a-8426-4254-9c34-0eb747e617b6
Brouwer, William
e479cf2b-fba7-4f98-817c-dee78656a4c7
Borkum, Mark.I
543e729a-8426-4254-9c34-0eb747e617b6
Brouwer, William
e479cf2b-fba7-4f98-817c-dee78656a4c7

Borkum, Mark.I and Brouwer, William (2009) Extraction of NMR spectra and structural data from documents for semantic representation and reuse. Microsoft eScience Workshop 2009, United States. 15 - 17 Oct 2009. 3 pp .

Record type: Conference or Workshop Item (Paper)

Abstract

For at least fifty years, liquid state Nuclear Magnetic Resonance (NMR) has served as an important analytical technique in studying local atomic bonding information. Thus, a vast amount of data of interest to the chemist and crystallographer resides in archived documents, containing liquid state NMR spectra and accompanying molecular structures. These structures are determined on the basis of chemical shift information from spectra using well established empirical rules. The combined wealth of information represented visually in the spectra and molecules precludes straightforward inclusion in a traditional database. Given its value to the researcher, work by this group is being dedicated to automatic extraction of spectral and molecular information from documents, for conversion to a machine-readable format and incorporation into a database.

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Published date: 2009
Venue - Dates: Microsoft eScience Workshop 2009, United States, 2009-10-15 - 2009-10-17

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Local EPrints ID: 148243
URI: https://eprints.soton.ac.uk/id/eprint/148243
PURE UUID: 8a2953b9-894b-4e7a-a971-29fbf36b793f

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Date deposited: 04 May 2010 13:38
Last modified: 18 Jul 2017 19:32

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