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 uses fragmentation and structural data to propose likely structural details of the unknown.

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