ACD/Method Development Suite
Chromatographic Smart Search
|
|
Databasing is wasteful without efficient data retrieving capability.
The ability to quickly find useful data, and to retrieve only the best solutions, is vital for functional data storage, even more so in the chemical field.
ACD/Labs' structure-based approach is advantageous for searching through chemically relevant data. Chemical structure, substructure, and similarity search capabilities allow chromatographers to find separations for structurally related compounds and to use the full array of ACD/Method Development Suite tools to evaluate the suitability of these separation methods, for a new compound or a mixture.
A breakthrough in chromatographic data retrieval became possible with the introduction of the Chromatographic Smart Search. This search engine lets chromatographers estimate the retention times of new compounds directly in the ACD/Chromatography Applications Database during the search, and retrieve only the results that meet the pre-set criteria of chemical similarity AND suitability (run time, retention factor, and resolution). In essence, Chromatographic Smart Search automates several steps of the Method Development process, from retrieval of similar compounds to the prediction of retention times and the preliminary evaluation of a method's feasibility.
However, do not disregard the Chromatographic Smart Search results forecasting low resolution: ACD/LC Simulator may still suggest optimal starting separation conditions for your compounds, achieved at a different pH!
Click image to magnify
To learn more about the chromatographic search capabilities of ACD/Method Development Suite, review a poster by Mike McBrien, Daria Jouravleva, and Eduard Kolovanov - "Chromatographic Method Development: Utilizing Prior Chromatographic Knowledge and Physicochemical Prediction." Download poster in PDF format (681 Kb).
|
