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Day 2: TP18
Compare LCMS - Extracting Component Differences in Similar LC/MS Data Sets

Willem Windig, Bill Nichols, Antony Williams, Ilya Troitsky and Vitaly Lashin
Advanced Chemistry Development Inc., 90 Adelaide Street West, Suite 702, Toronto, Ontario, M5H 3V9, Canada.

Scientists at Eastman Kodak previously reported the development of a component detection algorithm, CODA, for noise and background reduction in LC/MS chromatograms (1). This was achieved using a variable selection procedure that selects mass chromatograms with low noise and low background contribution, then recombines the mass chromatograms to provide a reduced total ion chromatogram or optionally, overlay plots. Recently a second algorithm, CompareLCMS, was developed to distinguish dissimilarities in CODA reduced chromatograms permitting the extraction of component differences in similar LC/MS data sets. These algorithms are currently applied routinely within Eastman Kodak Company to support automated data reduction for open access LC/MS, batched LC/MS samples from parallel synthesis, and MS peak tracking for HPLC method screening. Complete implementation of Windig's programs in these applications required distribution to site wide desk tops, a user friendly interface, and file format support for a variety of MS vendors. These objectives were achieved through collaboration with Advanced Chemistry Development, ACD Labs. Additionally, through this collaborative effort, these processing tools are now fully integrated with our data capture, structure assignment, reporting, and DB effort. In this presentation we will illustrate the application of CODA and CompareLCMS in the ACD Labs MS Manager. We will further describe our process for structure assignment and data base capture using MS Manager, and reporting using our web based LIMS system developed in-house.

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