The release expands format agnostic capabilities and provides dedicated tools to help scientists make faster decisions with assembled multi-technique analytical data, and delivers new functionality for NMR spectroscopists and mass spectrometrists.
Toronto, CANADA (November 22, 2022)—ACD/Labs, an informatics company that develops and commercializes software in support of R&D, today announced the release of version 2022 software applications on the Spectrus® platform, and updates to Percepta® platform software.
“Analytical data utilization ‘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 organization’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 organizations with aspirations to digitalize 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 optimized 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 optimization
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
For more information on ACD/Labs’ v2022 software updates, visit www.acdlabs.com/whatsnew.
ACD/Labs is a leading provider of scientific software for R&D. We help customers in >94 countries around the world assemble digitized analytical, structural, and molecular information for effective decision-making, problem solving, and product lifecycle control. Our enterprise technologies enable automation of molecular characterization and facilitate chemically intelligent knowledge management.
ACD/Labs provides worldwide sales and support and brings decades of experience and success helping organizations innovate and create efficiencies in their workflows. For more information, please visit www.acdlabs.com. Follow us on Twitter and LinkedIn.