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SciX 2024: October 21-25, 2024 Using an AI-powered spectrum prediction engine derived from its high-quality, comprehensive databases of measured spectra is a current strategy to expand chemical compound coverage by generating computed spectral data. Augmenting coverage of empirical databases within the bounds of a model (the chemical space of the underlying training set) is a strategy to help...
SciX 2022: Oct 2-7, 2022 GC-MS data are information rich. Analysis can be time consuming, especially when examining complex analytes. We present a new computer system that combines fast, flexible automated deconvolution, with automatic database search to identify knowns and unknowns. Novel compounds can be identified, and structural characteristics deduced by applying MS Adaptive search that...
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...
Pittcon 2024: Feb 24-28, 2024 Chemical quantification analysis can vary across multiple software packages, many varying in compatibility, compliance, and efficiency – however, mastering multiple software tools to the same level of expertise and reproducibility is a source of laboratory inefficiency and a pain point for researchers. They may have to switch tools, depending on the type of...
