ACD/Labs releases v2022 software update

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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