High-throughput applied to knowledge management

ACD/Labs announces Analytical Automation Suite, a modular software package to facilitate 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.

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 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.

"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 Mark Bayliss, ACD/Labss' director of development and 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."