MSACL 2019 US Abstract

Impact of Discretized Intensities on Accuracy and Precision of LC-MS/MS Results

Fred Lytle (1), Randall Julian, Jr (1)
(1) Indigo BioAutomation, Inc. Carmel, IN

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Fred Lytle (Presenter) Indigo BioAutomation, Inc.

Presenter Bio: Fred is a Corporate Fellow at Indigo leading the design and analysis of numerical, statistical and machine learning algorithms.

Prior to Indigo Fred was on the faculty of Purdue University as a Professor of Analytical Chemistry. His research program focused on the design and application of laser-based optical instrumentation for ultra-trace molecular analysis. He has been a member of the National Bureau of Standards Panel for Analytical Chemistry and the National Science Foundation Chemistry Advisory Board.

Fred has published more than 125 peer-reviewed scientific papers. He received the ACS Award in Analytical Chemistry and the ACS Award in Chemical Instrumentation. In 2009 he was named a Fellow of the Society for Applied Spectroscopy, and in 2016 was named a Fellow of the American Association for the Advancement of Science.

Fred earned a PhD in Analytical Chemistry from MIT.

Relevant Financial Disclosures (within past 24 months) Stock/Bonds Indigo BioAutomation, Inc. Salary Indigo BioAutomation, Inc. Discussing Products? NO, presenter will NOT present educational content related to products/services of the ineligible company(ies) listed above. Conflict mitigation NOT REQUIRED.

The analysis of raw data from 39 laboratories shows that 26 labs generate data which are characterized by chromatogram intensities that are multiples of a greatest common divisor (GCD). This artifact is produced by conversion of counts into a rate via division by the observation or dwell time. Fortunately, the conversion to a rate doesn’t affect the coefficient of variation (CV) for peak area, the extent of smoothing, or the location of a baseline. When multiple ions are monitored the sum of all the dwell times controls the time between data points, which can impact peak identification and shape distortion. Recently it has been proposed that monitoring the same MS/MS transition with multiple dwell times can improve limits of quantification. A statistical model of this scheme will be described that suggests several possible limitations.