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 Foundationsí 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:

  • Multi-technique Harmonized Processing Platform
    • Multi-vendor format support means that data can be taken from various instruments regardless of technique and vendor, and treated uniformly for more standardized handling of analytical data. It reduces data conversions and error-prone manual data entry. Facilitate decision making, reporting and regulatory compliance by bringing all data uniformly together, making it easier to find, visualize and extract knowledge.
  • Integration of Chemical and Analytical Data to Foster Interpretation
    • Integration of reactions, mixtures, and schema with analytical data to give chemical context—by association of structure with spectral/chromatographic elements, chemically intelligent interpretation of analytical data, and association of physicochemical/ADME/Tox predictions and other notes/observations.
  • Automation and Integration
    • Minimize manual data transcription. Avoid data duplication and automate routine tasks of data interpretation.
  • Collaborative Project Environment
    • Retain the progression of human interpretation from analytical data to chemical knowledge, beyond raw data and reports. Preservation of spectral annotations, interpretation, and the scientists' observations in live analytical data offers clarity to the decisions made based on that data in a way that a static report with an image of spectra/chromatograms cannot. It is this information along with access to the live analytical data that allows knowledge to be re-purposed, and in so doing, supports long-term projects as they develop; and keeps them accessible for application in future R&D efforts.

      Different groups within an organization working on the same project, for example, can easily add their contributions or view the results. With access to each other's work and findings that may impact their own research, the science can truly be collaborative. Access to information beyond their lab or division may help solve problems, reveal solutions more quickly, and aid decision-making.
  • The Knowledge Repository
    • One knowledgebase to store and offer access to live analytical and chromatographic data plus the chemical context of the project. The rich information passing through analytical and separations laboratories (streamed directly from multiple instrument types, brands and data systems, internal or outsourced) on a daily basis can be collected automatically and stored along with annotations made by analytical experts to build a resource for the whole organization. In-house databases built on proprietary molecule data can be created and accessed throughout the organization, or permissions granted based on project, division, or location. Database records are searchable by a variety of structural, spectral, and text-based parameters, while interlinking to the other components of corporate IT infrastructure. Uniformly accessible analytical laboratory knowledge promotes collaboration, external and internal partnerships, decision making, reporting and regulatory compliance.