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Live Spectral Knowledgebase for Corporate Cheminformatics

While numerous depositories co-exist in the modern cheminformatics environment, true knowledge still often resides in the mind of the individual. As many companies have invested in ELN, LIMS, and other solutions as a way to retain the knowledge gained by their scientists, conspicuous gaps still remain. Even if the project is transcribed in a lab notebook, it is difficult to leverage, because many of these solutions capture results as static reports, or in the case of archives, as raw data. In both cases, the information is almost impossible to re-use without duplicating the work because there is no access to the human interpretation of the data used to make observations and draw conclusions. This deficiency is particularly critical for the projects that rely heavily on extracting relevant chemical knowledge from spectral and chromatographic data.

ACD/Labs software is uniquely positioned to fill this gap and complete the corporate informatics infrastructure with the missing knowledge management piece. For over a decade, ACD/Labs has focused on providing users with software and advanced computational algorithms that help relate analytical laboratory measurements to chemical context. We have worked with instrument vendors to provide our users with software that supports the majority of analytical data file formats, as well as portable and standard formats, and recent Allotrope Foundations’ framework (ADF). We have also built upon these capabilities to develop a comprehensive chemical and analytical knowledge management solution, to support decision making and regulatory compliance. Seamless integration into existing knowledge management infrastructure also means that it can bridge a knowledge gap with minimal disruption.

Furthermore, ACD/Labs comprehensive portfolio of products enables: