NEWS LABORATORY INFORMATICS
ACD/Labs’ announces software update
ACD/Labs has announced significant updates across its ACD/Spectrus and Percepta platforms. Version 2018.1 delivers key 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 – taking into account specific feedback from customers, v2018.1 of LuminataMetaSense include multiple requested features for both products. Luminata now includes automated calculation of impurity carryover across
24 Scientific Computing World December 2018/January 2019
stages, and improved handling of process schema imported from third-party drawing packages – including reagents and reactants. MetaSense users can now identify a greater number of metabolites through the addition of user-defined reactions, expand the scope of projects by analysing data from multiple different species (human, mouse, rat, dog) together, and accelerate reporting by utilising customisable reporting templates.
NMR and MS dereplication – two new features have been introduced that streamline identification of ‘known unknowns’ in both NMR and MS analysis. The Known Structure Identification NMR workflow, available as an add-on to both ACD/NMR Workbook Suite and ACD/ Spectrus Processor, quickly determines whether experimental 13C spectra match predicted signals of known compounds. Similarly, improvements to the Intelligent Component Recognition workflow in ACD/MS Workbook Suite enables efficient identification of LC and GC known unknowns through batch spectral searching. Additional key NMR and MS updates include improved peak picking and multiplet assignment accuracy for 13C NMR spectra of fluorinated compounds, and upgraded MS Tree control to better visualise multiple MS spectra together.
Usability improvements to method development solutions – in response to customers communicating their chromatography software needs, ACD/ Labs has simplified the v2018.1 product line by consolidating functionality from across various chromatography applications into two comprehensive method development and optimisation solutions: the improved ACD/AutoChrom, and the new ACD/Method Selection Suite. In particular, 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, which provides in silico predictions of physchem, ADME and toxicity properties, includes significant improvements to the logP structure database (>1700 compounds added) to deliver more reliable and accurate logP estimates for novel compounds. Plus, this expansion also improves
prediction tools that require logP – logD, oral bioavailability, blood-brain barrier penetration, and more.
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