Large-scale structural characterisation of chemical compounds from minor quantities in complex molecular mixtures is a major challenge faced by the chemical and pharmaceutical industries.
The sensitivity and selectivity of modern mass spectrometry based methods allow generation of structural information for compounds with extremely low abundance. MS raw data are however difficult to interpret and the current structure elucidation software packages making use of MS data are limited to low-confidence prediction of the presence of certain moieties.
Our team at deshape develops new strategies and related software for efficient and accurate structure elucidation from MS data recorded by hundreds of instruments routinely used in analytical laboratories worldwide. We create tools that exploit all the information provided by MS methods in their full richness.
We are currently developing our first prototype software that efficiently and accurately predicts structures and fragmentation patterns, for more up-to-date information please contact us.
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