ACD/Labs, an informatics company that develops and commercialises software in support of R&D, has announced the release of version 2022 software applications on the Spectrus platform, and updates to Percepta platform software.
“Analytical data utilisation ‘beyond just-in-time’ decision making grows every year,” said Andrew Anderson, Vice President of Innovation and Informatics Strategy, ACD/Labs. “Version 2022 enhances the ability for scientists to interact with their organisation’s analytical data assets and leverage them for machine learning applications with bi-directional data and knowledge flow.”
The release of v2022 provides functionality for machine-readable structured output, which has the potential to assist stakeholders in R&D organisations with aspirations to digitalise laboratory workflows, reduce the degree of document-driven decision-making, and mitigate the risk of manual data transposition.
Key highlights in this batch release include:
New functionality for scientists
- NMR—a new optimised non-uniform sampling (NUS) data processing algorithm and tools to help report the most accurate results
- MS—introduction of tools for quantitative analysis and the ability to use the NIST MS search in spectral searching
- Structure Drawing—the capability to search chemical structures and reactions in CAS SciFindern directly from ChemSketch, including the CAS Registry
- Nomenclature—expansion of language support; Name now supports chemical nomenclature in 21 languages
- Property Prediction—expansion of data included in the Passive Absorption (Caco-2) and hERG inhibition modules; inclusion of the Class 4 ICH-M7 classification; and support for import of training libraries in all major file types
- Decision Support—tools to help track development projects in Luminata and quickly access experimental results; the ability to compare results between species more easily in MetaSense
Improved data flow and hardware/software integrations
- Broader support for processed data in CDSs
- Capabilities to export data in machine-readable formats to support proliferation beyond the Spectrus environment (e.g., JSON and XML)
- Expansion of instrument control for method development and optimisation
Assembled data and accessible knowledge with Spectrus
- Flexibility to curate and store only necessary data
Expansion of browser-based technologies
- The second version of Spectrus JS™ will include xC/UV/MS data processing and sophisticated, intuitive reporting
- ACD/Labs’ industry-leading NMR predictors have been migrated for browser-based access
- Tools for automating, monitoring, and managing analytical data flows
