Validating the ChemSpider Open Spectral Database NMR Collection using ACD/Labs Verification Algorithms
by Antony Williams, ChemConnector on Sep 28, 2011
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ChemSpider is a free access online database of over 26 million chemical compounds sourced from over 400 different sources including government laboratories, chemical vendors, public resources and ...
ChemSpider is a free access online database of over 26 million chemical compounds sourced from over 400 different sources including government laboratories, chemical vendors, public resources and publications. ChemSpider allows its users to deposit data including structures, properties, links to external resources and various forms of spectral data. ChemSpider has aggregated over 3000 high quality NMR spectra and continues to expand as the community deposits additional data. The majority of spectral data is licensed as Open Data allowing it to be downloaded and reused. The validation of the data can be performed by members of the community but an automated validation of the data was undertaken using ACD/Labs software using NMR prediction and verification routines. The dataset is a “real world” dataset containing the contributions of a number of laboratories around the world supplying data of varying quality including S/N issues, misreferencing, impurities etc. This work will report on the batch analysis of the ChemSpider spectral data including the identification of multiple errors in the spectra.
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