Open resources to support automated structure verification and elucidation.pptx (3.3 MB)
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Overview of open resources to support automated structure verification and elucidation

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posted on 26.03.2018, 13:07 by Antony WilliamsAntony Williams, Emma Schymanski

Cheminformatics methods form an essential basis for providing analytical scientists with access to data, algorithms and workflows. There are an increasing number of free online databases (compound databases, spectral libraries, data repositories) and a rich collection of software approaches that can be used to support automated structure verification and elucidation, specifically for Nuclear Magnetic Resonance (NMR) and Mass Spectrometry (MS). This presentation will provide an overview of freely available data, tools, databases and approaches available to support chemical structure verification and elucidation and highlight some of the known issues regarding data quality and suggest approaches for resolving some of the issues. The importance of structure and spectral standards for data exchange will be discussed, especially with regard to how spectral data can be made openly available to the community via online tools and through scientific publishing. This work does not necessarily reflect U.S. EPA policy.


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