Leveraging KnowItAll Software's Data Mining Tools to Support NMR Analyses

Technique: NMR

Type: Posters

Applications: Forensics & Toxicology , Pharmaceutical & Biotech, Polymers & Materials Science, Quality Assurance

Products: KnowItAll NMR Spectral Library, KnowItAll Software

Wiley's KnowItAll 2024 NMR tools were reengineered with a reimagined workflow that significantly improves usability and efficiency. KnowItAll software contains multiple applications that support different components of NMR analysis workflows, and the software itself is instrument neutral, allowing for the import of popular raw data formats.

In ProcessIt, users can process their raw spectra automatically or manually with the available tools. Users now have access to new NMR Tools in MineIt, which includes multiplet analysis, structure assignment, and automatic NMR report generation. The multiplet analysis has automatic and manual tools for coupling constant calculation and pattern assessment. KnowItAll also has an NMR prediction application called PredictIt NMR. Using this application, users can make spectral predictions using the Wiley NMR database collection, or train to their own records. The same Wiley NMR database collection is also available for searching (spectra, structures, metadata, etc.), containing more than 932,000 NMR spectra (13C, 1H, 15N, 17O, 19F, 29Si, 31P,11B).

In this study, a complete NMR analysis is executed for 5-chloro-N-(2-hydroxyethyl)-1,8- naphthalimide, called naphthalimide using the KnowItAll 2024 software.

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