SMASH 2017, Baveno, Italy. Are you ready?
Chromatography Musings

Highlights of something new | v2017.1 of ACD/Spectrus Software

by Sanji Bhal, Director, Marketing Communications

It’s that time of year—the leaves are falling, it’s a little cooler, I can’t decide whether to dress for my morning or evening commute, and we announce the release of a new version of ACD/Labs software—version 2017.1.

This annual event is a result of the hard work of many. Most importantly, however, it is the culmination of requests of new functionality and tools by customers and partners. User requests are given top priority to help you get the most from your software. It goes without saying that we also try to keep our finger on the pulse and proactively include features based on feedback from conferences, meetings, and the needs of the R&D community. Also, since we’re talking about software, occasionally the odd bug makes its way into the code and needs to be exterminated. Release of version 2017.1 includes all of the above and more.

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Introducing Luminata

ACD/Labs Luminata - management of chemical and analytical impurity dataThe eagerly anticipated solution for effective management of chemical and analytical impurity data in pharmaceutical development is released in v2017.1. Luminata is a unique system that aggregates chemical reaction information and the associated formation and fate of impurities, with chromatographic and spectral data. It facilitates efficient organization of, the typically overwhelming quantity of, analytical knowledge for processes and associated impurities, at every stage. Early feedback is encouraging. See a live demo at AAPS (November 12th–16th, 2017)

Spectrus Platform-wide improvements

Since all products and applications on the ACD/Spectrus Platform are multi-technique and instrument agnostic, we use every version release as an opportunity to update data format support—both improvements to existing formats that we import, and the addition of new formats.

The exciting platform-wide news in this release is enhanced handling of biomolecules. With so much research turning from small molecules to peptides and proteins over the last few years, customers had shared their frustrations at the challenge of easily representing these complex molecules. Spectrus now enables users to create and toggle between one-letter, three-letter, and full structural representations of peptide sequences with ease. In addition, MS software provides charge state deconvolution for multiply charged species, and assisted assignment of peptide residues for NMR spectra.

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Biotools now available for creating sequences using one or three letter codes

Updates to databasing functionality, central to live data storage, search, and review on the Spectrus Platform has delivered greater flexibility in Spectrus DB for data manipulation and visualization.

The big news for Nuclear Magnetic Resonance (NMR) is the addition of Unbiased Verification (UBV) to the suite of structure verification tools already available in ACD/NMR Workbook Suite. UBV provides the unique ability for you to interrogate a proposed compound based entirely on the fit of your 1D and/or 2D NMR spectral data. The software will propose structures that fit your data and include the proposed structure in a list that ranks fit with the data. To learn more about taking the bias out of NMR structure verification register for the upcoming webinar.

Characterization of mixture components is now easier with ACD/Labs NMR software with the ability to predict spectra of mixtures, simulate pure component spectra, and the capability of using 2D NMR spectra (HSQC, COSY, etc.) in mixture analysis.

Wn17_13The software now has the unique capability to search spectral databases based on either a single 2D NMR spectra or one that is part of a project.

11 years ago, ACD/Labs introduced revolutionary technology (IntelliXtract) that automated LC/MS data analysis and component detection for co-eluting peaks. This version has seen a major overhaul of this algorithm to afford greater ease of use, sensitivity, robustness, and support for high resolutions mass spectral data.

ACD/Labs MetaSense - software for comprehensive metabolite identificationWhile benefiting from the new IntelliXtract algorithm, this second version of MetaSense—software for comprehensive metabolite identification—sees significantly expanded coverage of metabolic reaction mechanisms and improvements to prediction algorithms. For increased flexibility, MetaSense now offers the ability to import lists of predicted metabolites from third-party software (Lhasa Meteor Nexus and Mass MetaSite), and a variety of workflows based on your preferred method for LC/MS detection whether radiotrace, UV scan, or isotope scan.

For those involved in structure deconvolution by LC/MS or NMR, the inclusion of the PubChem database (90 million structures) and the expanded ChemSpider database (48 million structures) in ACD/Labs format will help speed up dereplication, screening, and the isolation and characterization of new structures in your mixtures. These databases provide access to approximately 100 million unique structures!

In chromatography, this year’s focus has been improvements that impact method screening. Column selection—whether for most similar or the most dissimilar columns is easier with enhanced for sound, science-based decisions. Deeper insights into PhysChem property parameters that affect methods through automatic calculation of critical solvent parameters, and identification of the optimal pH range for separations are also available. Finally, for all those interested in communicating their adherence to Quality by Design (QbD) principles in method development a new standard QbD report is available.

Wn17_7Standard QbD report available which highlights the method development strategy, experiments conducted (for screening and optimization), as well as resolution maps to highlight areas of robustness

There is so much more I could tell you about but since I promised these would be the highlights I will stop here and steer you to acdlabs.com for a full review of What’s New in version 2107.1.

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