Building Solutions for Pharmaceutical Research with ACD/Analytical Automation Suite

Building on 12 years of expertise in developing analytical chemistry software and custom projects for our users, ACD/Labs is pleased to announce a new product—ACD/Analytical Automation Suite. This modular software package facilitates the automated processing and interpretation of spectral and chromatographic data with minimal human involvement, therefore speeding up the delivery of the results to decision makers.

ACD/Analytical Automation Suite consists of a number of modules for processing, interpretation, and storage of an array of optical and chromatographic techniques, which are configured to meet the user’s specific needs. This flexibility makes the Suite adaptable to various pharmaceutical research environments, and addresses a number of industry challenges.

One such application involves automated structure-to-spectrum matching using 1D and 2D NMR data. With ACD/Automated Analytical Suite, users report the ability to unambiguously confirm structure-spectrum matches for 75–90% of samples, substantially reducing the number of spectra requiring manual evaluation.

Other applications of the Suite include high-throughput purity assessment of compound libraries by LC/MS—valuable for the evaluation of libraries prior to purchase or screening, and the automated selection of chromatographic methods; ideal for use in high-throughput environments.

The core functionality of ACD/Analytical Automation Suite allows companies to:

• Standardize and automate processing, chemically intelligent data interpretation, reporting, and storage of spectral and chromatographic results from multiple analytical techniques and numerous vendors.
• Enable high-throughput, qualitative analysis and evaluation of the results that encompass the relationship between the molecular structure and the corresponding spectral or chromatographic behavior.
• Integrate the results into your decision-making—automatically connect to archive, LIMS or ELN, or deploy separately for chemically- and spectrally-enabled data search and visualization, including the Web browser based dissemination.
• Track workflow and sample submission for analytical laboratories.

“We have managed to bridge gap between analytical results and the chemical information encoded in structures, and deliver the resulting comprehensive analytical knowledge to the corporations, helping them make fast, all-inclusive decisions regarding their chemistry, formulation, metabolism research, impurity identification, and more.” said Dr. Mark Bayliss, ACD/Labs’ Director of Development & Professional Services “The Suite combines our experience in NMR predictive algorithms, MS interpretation, LC method development, and structure elucidation and confirmation with knowledge management and databasing components to create a package that fits into companies’ R&D infrastructure, speeding up the discovery and development of innovative chemical compounds.”