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.

ACD/Labs, an informatics company that develops and commercializes 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 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

View ACD/Labs’ v2022 software updates

About ACD/Labs

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.

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