It’s that time of year again – The air is crisp and the leaves are changing colors. It’s also that time of year when we unveil the latest versions of our Spectrus and Percepta Platforms.
We are particularly excited about the improvements we’ve made this year to V.2018.1 since many of them are the result of customer feedback. Our goal is to foster innovation by providing our customers with practical, straightforward tools that will simplify workflows and ensure accurate data analysis, and we hope to better achieve this by considering your opinions.
Version 2018 delivers greater functionality to all of our key products, including NMR Workbook Suite, MS Workbook Suite, Spectrus Processor, MetaSense, Luminata, Percepta, ChemSketch, Name and our tools for method development and optimization.
Let’s have a look at the most significant improvements:
Nuclear Magnetic Resonance Spectroscopy
This year for NMR, we are introducing our Known Structure Identification Add-On. This tool will help you quickly identify if the structure of an unknown compound has already been reported in an open chemistry database (e.g. PubChem) using its 13C NMR spectrum. This rapid search tool and access to a database of over 93 million structures, allows scientists to identify known structures in seconds. This is in contrast to a manual search, which can take days/weeks. Previously, this type of functionality was only available in our expert structure elucidation tool (ACD/Structure Elucidator Suite), however, it is now accessible as an add-on for Spectrus Processor, NMR Workbook Suite and ChemAnalytical Workbook.
Additionally, all of our NMR products are now better equipped to automatically analyze 13C NMR spectra of fluorinated compounds with improved peak picking and multiplet assignment accuracy. There’s also a number of other tools that have been added to improve spectral processing, mixture analysis, 1D and 2D NMR structure assignments, automated structure verification, data visualization, and software usability.
V.2018.1 of MS Workbook Suite has a number of improved features, most notably a new workflow for recognition of components in a mixture by spectral searching. This tool identifies whether an unknown component has already been identified in a user created or open chemistry database (e.g. PubChem) using its MSn spectrum. This tool has the ability to significantly speed up deformulation workflows.
More so, MS Workbook Suite includes expanded functionality for increasing confidence in your MS analysis. These include tools for evaluating structure assignment hits: numerical MS Match values, percent hit quality index figures, and mirrored plots, as well as the ability to simultaneously visualize and interpret multiple Msn spectra.
As a result of highly appreciated customer feedback, many changes have been made to version 2018.1 of our chromatography software. We have migrated the functionality of our chromatography tools into two distinct method development and optimization software applications: ACD/AutoChrom and ACD/Method Selection Suite.
The New Method Selection Suite is designed to better align our portfolio of tools for method selection with the workflow of separation scientists. The software includes tools for selection of column, mobile phase and buffer, pH and many essential parameters following a logical step-by-step process that enables an analytical quality by design (AQbD) approach for a ‘rational selection of conditions’. This includes functionality to simulate separations by liquid chromatography, relevant physicochemical predictions, and tools for pH, column, and buffer selection.
AutoChrom has exciting usability improvements. A wizard has been added to guides users through the enumeration of experiments to be used in screening wave, which can be submitted to the instrument (online mode). As well, AutoChrom now provides visualization of the method operable design region (MODR) within the method development space. It can generate a comprehensive report, covering information about all steps and decisions made, selection criteria, scientific justifications, and instrument configurations used during a method development project.
Our popular nomenclature software, ACD/Name, is celebrating its 25th anniversary this coming year. V2018.1 of Name features several updates and enhancements, including significant improvements towards recognizing and defining stereoconfiguration, and better support for advanced stereoconfiguration attributes—absolute, relative, and racemic. Steroids and other natural parent compounds can be named in accordance with IUPAC recommendations. There is also extended support for Cahn-Ingold-Prelog rules and indication of atropisomerism with M/P descriptors.
The functionality of our chemical structure drawing program, ChemSketch, has been expanded to be more broadly applicable. Convenient keyboard shortcuts have been added to replace atoms in structures. Calculated properties are now updated on-the-fly as you edit a structure. Improved design elements including a wider variety of color options when working with Markush structures have also been added.
In Silico Predictions
For those interested in being able to apply accurate and relevant property predictions to their research, v2018.1 of Percepta does not disappoint. Expansion of the logP database by >1700 compounds not only promises improved accuracy and reliability of predictions for novel compounds but also impacts a number of other prediction modules that use logP including logD, oral bioavailability, blood-brain barrier penetration and more. Enhancements to a number of ADME and Tox modules also aim to improve the accuracy of prediction and expansion of applicability.
Customer feedback has been a driving force behind the improvements to our metabolite identification solution. Version 2018.1 enables users to define reactions to identify a greater number of metabolites, impurities, and/or degradants. Users can also expand the scope of projects by analyzing data from multiple different species (human, mouse, rat, dog) together, accelerate reporting by utilizing customizable reporting templates, and handle data more efficiently with the new Setup Wizard.
Our impurity management and tracking solution, first introduced 12 months ago, has been improved to simplify and automate routine work and eliminate more manual steps in impurity control. Many early adopters still talked about struggling to calculate purge factors and carry-over, so the current version of Luminata provides the capability for these important calculations to be automatically carried out directly from LC/MS data, as well as being able to import theoretical degradant data from third-party software to aid data analysis. Luminata has seen a number of general enhancements that allow the user to add and navigate data more easily in the knowledge base.
For a full list of V 2018.1 updates, including comprehensive product descriptions, please visit https://www.acdlabs.com/whatsnew.