June 5, 2005, ASMS 2005, San Antonio, TX, USA

Heterogeneous Data Management: Linking Related Chromatograms, Mass Spectra, and Other Data Types

Andrew Anderson, Mark Bayliss

Abstract

Pharmaceutical and chemical researchers today are challenged with an array of analytical techniques. Mass spectrometry, chromatography, NMR, and other types of spectroscopy may be used to characterize a sample throughout its lifetime, contributing complementary information to the sample history. This abundance of analytical data and experimental parameters is often stored in several places, making it difficult to track. There is a need for computational analysis tools and information systems to extract knowledge from analytical data, increase laboratory throughput, and disseminate results. This talk will describe and discuss the ACD/Labs analytical database software system, which allows scientists to process data prior to integrating the extracted knowledge into a single data repository. This allows databasing of the analytical data and the ability to communicate the results, see patterns in the data, and re-use the information when necessary. Specifically, the ability to link related data types, such as mass spectra and chromatograms, will be highlighted, which provides a clear picture of data relationships, allowing faster evaluation of experimental results.

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Relevant Products: ACD/MS Manager, ACD/MS Manager Suite, ACD/ChromManager

Relevant Solutions: Metabolism Studies, Impurity and Degradant Studies