ACD/Labs has released its ACD/Analytical Automation Suite, which is a modular software package that automates processing and interpretation of spectral and chromatographic data.
The 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 they can confirm structure-spectrum matches for 75–90 per cent 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:
- Standardise and automate processing, interpret chemically intelligent data, report, and store 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 behaviour.
- Integrate the results into decision-making by automatically connecting to archive, LIMS or ELN, or deploying separately for chemically- and spectrally-enabled data search and visualisation, including the web browser based dissemination.
- Track workflow and sample submission for analytical laboratories.