ACD/Labs^® Releases Updates to its Foundational Spectrus^® and Percepta^® Platforms

ACD/Labs, an informatics company that develops and commercialises analytical and chemical knowledge management solutions in support of R&D, today announced significant updates across its ACD/Spectrus and ACD/Percepta platforms. Version 2018.1 delivers greater functionality to all ACD/Labs products, including tools for analytical and process chemists in pharmaceutical development, NMR spectroscopists, mass spectrometrists, plus LC and GC method development specialists.

“Scientific organisations expect a wealth of innovative capabilities in the applications they use to help them solve their most complex scientific challenges. But, they also expect those applications to be continually updated and improved,” said Andrew Anderson, Vice President of Innovation and Informatics Strategy at ACD/Labs. “This software release offers a wealth of new and valuable functionality - we believe it represents a commitment to our customers to help them improve their productivity, provide deep scientific insight, and facilitate decision-making.”

ACD/Labs' v2018.1 software release includes the following updates:

Analytical Knowledge Management in Pharmaceutical Development - v2018.1 of Luminata™ now includes automated calculation of impurity carryover across stages, and improved handling of process schema imported from third-party drawing packages. MetaSense™ users can now submit user-defined reactions, analyse data from multiple different species (human, mouse, rat, dog) together, and utilize customizable report templates.

NMR and MS Dereplication - streamlined identification of “known unknowns” is now available via i) the Known Structure Identification NMR add-on for ACD/NMR Workbook Suite and ACD/Spectrus Processor, which quickly determines whether experimental 13C spectra match predicted signals of known compounds, and ii) the Intelligent Component Recognition workflow in ACD/MS Workbook Suite, which enables efficient identification of LC and GC known unknowns through batch spectral searching. Also, v2018.1 includes improved peak picking and multiplet assignment accuracy for 13C NMR spectra of fluorinated compounds.

Usability Improvements to Method Development Solutions - ACD/Labs has simplified its chromatography product line for v2018.1 by consolidating functionality into two comprehensive method development and optimisation solutions: the improved ACD/AutoChrom, and the new ACD/Method Selection Suite. Particularly, Method Selection Suite combines physicochemical property predictions with method optimisation tools to define better starting conditions, estimate retention times, and optimise key separation parameters, all according to quality by design (QbD) principles.

Physicochemical and ADME/Tox Property Prediction - v2018.1 of the Percepta platform includes significant improvements to the structure database (>1700 compounds added) for logP predictions, to deliver more reliable and accurate estimates for novel compounds. This expansion also improves prediction tools requiring logP-logD, oral bioavailability, blood-brain barrier penetration, etc.

For more information on ACD/Labs’ v2018.1 software updates, please click here.